Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-64640.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= 64642. 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 20-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=toluene) ---------------------------------------------------------------------- 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=13,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00623 SCF Done: E(RwB97XD) = -1794.98750893 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09253 -24.86106 -24.84867 -19.27896 -14.55807 Alpha occ. eigenvalues -- -14.49514 -14.46458 -14.45879 -14.45616 -10.40756 Alpha occ. eigenvalues -- -10.40315 -10.39087 -10.38179 -10.37951 -10.36067 Alpha occ. eigenvalues -- -10.36001 -10.35451 -10.35241 -10.34774 -10.34577 Alpha occ. eigenvalues -- -10.33775 -10.33428 -10.33102 -10.32928 -10.32714 Alpha occ. eigenvalues -- -10.32460 -10.32422 -10.32344 -10.31820 -10.31747 Alpha occ. eigenvalues -- -10.29368 -8.11215 -6.06120 -6.05756 -6.05450 Alpha occ. eigenvalues -- -1.34689 -1.33972 -1.20369 -1.14594 -1.08604 Alpha occ. eigenvalues -- -1.02235 -1.01394 -0.98695 -0.98396 -0.96023 Alpha occ. eigenvalues -- -0.93178 -0.91436 -0.90271 -0.87686 -0.86989 Alpha occ. eigenvalues -- -0.86898 -0.84921 -0.83206 -0.77476 -0.75637 Alpha occ. eigenvalues -- -0.73986 -0.73870 -0.73635 -0.72538 -0.70588 Alpha occ. eigenvalues -- -0.69911 -0.68643 -0.66406 -0.65550 -0.64389 Alpha occ. eigenvalues -- -0.63843 -0.63416 -0.61657 -0.61288 -0.59413 Alpha occ. eigenvalues -- -0.58966 -0.58119 -0.57184 -0.56765 -0.56321 Alpha occ. eigenvalues -- -0.55821 -0.55047 -0.54329 -0.53999 -0.53413 Alpha occ. eigenvalues -- -0.52905 -0.52650 -0.52470 -0.52082 -0.51447 Alpha occ. eigenvalues -- -0.50466 -0.49471 -0.49130 -0.48230 -0.47857 Alpha occ. eigenvalues -- -0.46593 -0.46166 -0.45912 -0.45303 -0.45246 Alpha occ. eigenvalues -- -0.45013 -0.44788 -0.44442 -0.43893 -0.43455 Alpha occ. eigenvalues -- -0.41845 -0.41403 -0.38898 -0.38058 -0.37914 Alpha occ. eigenvalues -- -0.37637 -0.36495 -0.35972 -0.35558 -0.35019 Alpha occ. eigenvalues -- -0.34443 -0.32910 -0.30503 Alpha virt. eigenvalues -- -0.00135 0.03554 0.04862 0.05191 0.05980 Alpha virt. eigenvalues -- 0.06707 0.07873 0.11026 0.11065 0.11708 Alpha virt. eigenvalues -- 0.15183 0.15756 0.17035 0.17874 0.18256 Alpha virt. eigenvalues -- 0.19339 0.19760 0.20190 0.20792 0.21836 Alpha virt. eigenvalues -- 0.21975 0.22473 0.22625 0.22981 0.24017 Alpha virt. eigenvalues -- 0.24412 0.24564 0.24868 0.25653 0.26029 Alpha virt. eigenvalues -- 0.26274 0.26918 0.27566 0.28139 0.28507 Alpha virt. eigenvalues -- 0.29003 0.29368 0.29656 0.30916 0.31892 Alpha virt. eigenvalues -- 0.32529 0.32699 0.33249 0.34337 0.34818 Alpha virt. eigenvalues -- 0.36364 0.37292 0.37746 0.37837 0.39506 Alpha virt. eigenvalues -- 0.40356 0.40909 0.41857 0.42789 0.44162 Alpha virt. eigenvalues -- 0.45027 0.45470 0.46204 0.47748 0.48115 Alpha virt. eigenvalues -- 0.50893 0.51344 0.51720 0.52711 0.55849 Alpha virt. eigenvalues -- 0.56158 0.57435 0.57774 0.58381 0.59355 Alpha virt. eigenvalues -- 0.59452 0.59678 0.60143 0.60786 0.61744 Alpha virt. eigenvalues -- 0.61864 0.62413 0.62588 0.62757 0.63959 Alpha virt. eigenvalues -- 0.64187 0.65007 0.65202 0.65859 0.66004 Alpha virt. eigenvalues -- 0.66138 0.66620 0.67104 0.67430 0.68005 Alpha virt. eigenvalues -- 0.68725 0.68772 0.69522 0.69814 0.70700 Alpha virt. eigenvalues -- 0.71354 0.72481 0.72904 0.73310 0.73653 Alpha virt. eigenvalues -- 0.74022 0.74209 0.74293 0.74545 0.75654 Alpha virt. eigenvalues -- 0.76366 0.77678 0.78830 0.79492 0.80305 Alpha virt. eigenvalues -- 0.80709 0.81319 0.82327 0.82643 0.83627 Alpha virt. eigenvalues -- 0.84502 0.85009 0.86002 0.86342 0.86698 Alpha virt. eigenvalues -- 0.86935 0.87488 0.87651 0.88476 0.89059 Alpha virt. eigenvalues -- 0.89491 0.90281 0.90416 0.90912 0.91406 Alpha virt. eigenvalues -- 0.91880 0.92136 0.92538 0.93509 0.94058 Alpha virt. eigenvalues -- 0.94643 0.95167 0.95884 0.96069 0.96137 Alpha virt. eigenvalues -- 0.96778 0.97216 0.97849 0.98419 0.99072 Alpha virt. eigenvalues -- 1.00084 1.01276 1.01630 1.02647 1.03430 Alpha virt. eigenvalues -- 1.03553 1.04430 1.05932 1.06095 1.06631 Alpha virt. eigenvalues -- 1.07334 1.07731 1.08175 1.09673 1.10285 Alpha virt. eigenvalues -- 1.11757 1.12396 1.12937 1.15095 1.16540 Alpha virt. eigenvalues -- 1.17800 1.19391 1.20323 1.21155 1.21723 Alpha virt. eigenvalues -- 1.23116 1.23472 1.24526 1.24766 1.25731 Alpha virt. eigenvalues -- 1.26789 1.27432 1.29011 1.29654 1.30088 Alpha virt. eigenvalues -- 1.30897 1.30996 1.31970 1.33480 1.34867 Alpha virt. eigenvalues -- 1.35731 1.36717 1.37193 1.39031 1.39463 Alpha virt. eigenvalues -- 1.40055 1.40815 1.42551 1.43232 1.43952 Alpha virt. eigenvalues -- 1.44644 1.45148 1.45319 1.45935 1.46150 Alpha virt. eigenvalues -- 1.46482 1.46933 1.47589 1.48119 1.49337 Alpha virt. eigenvalues -- 1.50889 1.51170 1.51577 1.52439 1.53361 Alpha virt. eigenvalues -- 1.54056 1.55581 1.56434 1.57125 1.58280 Alpha virt. eigenvalues -- 1.59857 1.59929 1.60580 1.61451 1.62782 Alpha virt. eigenvalues -- 1.65133 1.66970 1.68472 1.70664 1.71097 Alpha virt. eigenvalues -- 1.72531 1.73623 1.75611 1.76813 1.78415 Alpha virt. eigenvalues -- 1.80116 1.81194 1.82896 1.83403 1.83749 Alpha virt. eigenvalues -- 1.84472 1.85070 1.85672 1.86605 1.87680 Alpha virt. eigenvalues -- 1.88371 1.88706 1.89081 1.89697 1.90081 Alpha virt. eigenvalues -- 1.90228 1.91238 1.92949 1.93646 1.94246 Alpha virt. eigenvalues -- 1.95298 1.96610 1.97049 1.98069 1.99519 Alpha virt. eigenvalues -- 1.99835 2.00552 2.00816 2.01504 2.01632 Alpha virt. eigenvalues -- 2.02191 2.02311 2.03295 2.04023 2.04811 Alpha virt. eigenvalues -- 2.05158 2.06046 2.06334 2.06751 2.08170 Alpha virt. eigenvalues -- 2.08943 2.09161 2.10445 2.12028 2.13383 Alpha virt. eigenvalues -- 2.13667 2.14422 2.14675 2.15097 2.16467 Alpha virt. eigenvalues -- 2.17106 2.17798 2.18618 2.19090 2.20046 Alpha virt. eigenvalues -- 2.20557 2.21153 2.23013 2.23628 2.24372 Alpha virt. eigenvalues -- 2.26166 2.26878 2.29002 2.29968 2.30781 Alpha virt. eigenvalues -- 2.31814 2.32664 2.32922 2.33677 2.34219 Alpha virt. eigenvalues -- 2.35420 2.35657 2.36154 2.36780 2.37609 Alpha virt. eigenvalues -- 2.38207 2.39148 2.39419 2.40902 2.41317 Alpha virt. eigenvalues -- 2.43304 2.43625 2.43878 2.45353 2.45941 Alpha virt. eigenvalues -- 2.47173 2.48169 2.48371 2.49275 2.49674 Alpha virt. eigenvalues -- 2.50558 2.52362 2.53509 2.53978 2.54806 Alpha virt. eigenvalues -- 2.56041 2.57100 2.57232 2.58147 2.58593 Alpha virt. eigenvalues -- 2.59101 2.60690 2.61807 2.62193 2.63759 Alpha virt. eigenvalues -- 2.64661 2.65568 2.66103 2.66364 2.66829 Alpha virt. eigenvalues -- 2.67115 2.67794 2.68307 2.69511 2.69987 Alpha virt. eigenvalues -- 2.70224 2.72360 2.73143 2.74219 2.74345 Alpha virt. eigenvalues -- 2.75396 2.76915 2.77489 2.77935 2.78327 Alpha virt. eigenvalues -- 2.80222 2.81482 2.83131 2.83931 2.84467 Alpha virt. eigenvalues -- 2.85337 2.86547 2.87832 2.88525 2.90870 Alpha virt. eigenvalues -- 2.91550 2.92210 2.92906 2.94672 2.97213 Alpha virt. eigenvalues -- 2.98054 2.99863 2.99936 3.01877 3.03319 Alpha virt. eigenvalues -- 3.05563 3.06301 3.10165 3.13242 3.13678 Alpha virt. eigenvalues -- 3.14309 3.15418 3.17497 3.18883 3.21285 Alpha virt. eigenvalues -- 3.22183 3.26479 3.27725 3.27992 3.28346 Alpha virt. eigenvalues -- 3.32672 3.34045 3.35186 3.39234 3.40342 Alpha virt. eigenvalues -- 3.44391 3.44918 3.47419 3.48783 3.54518 Alpha virt. eigenvalues -- 3.55341 3.56081 3.56582 3.58644 3.60735 Alpha virt. eigenvalues -- 3.62608 3.64821 3.65779 3.87106 3.89154 Alpha virt. eigenvalues -- 3.92835 4.04511 4.11860 4.14754 4.17102 Alpha virt. eigenvalues -- 4.17366 4.18766 4.22711 4.23878 4.24088 Alpha virt. eigenvalues -- 4.26211 4.27863 4.31842 4.36642 4.40632 Alpha virt. eigenvalues -- 4.45307 4.45542 4.50271 4.51290 4.52590 Alpha virt. eigenvalues -- 4.52886 4.57200 4.61169 4.68927 4.72621 Alpha virt. eigenvalues -- 4.72683 4.84967 4.94923 4.99851 5.40811 Alpha virt. eigenvalues -- 5.80447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.361608 -0.000074 -0.000000 0.000013 0.000033 -0.083803 2 F -0.000074 9.113549 -0.000001 0.000014 -0.001049 -0.000000 3 F -0.000000 -0.000001 9.083418 0.000000 -0.000000 -0.000000 4 O 0.000013 0.000014 0.000000 8.213527 -0.004871 0.003405 5 N 0.000033 -0.001049 -0.000000 -0.004871 6.742331 0.000017 6 N -0.083803 -0.000000 -0.000000 0.003405 0.000017 6.848484 7 N -0.000002 -0.000005 -0.000000 -0.014343 0.268935 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.076881 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002418 0.000878 0.000000 0.228103 -0.041335 -0.003000 11 C -0.060192 -0.005628 -0.000000 -0.063380 0.003577 -0.063184 12 C 0.002643 -0.001857 -0.000000 -0.043356 0.236452 -0.003845 13 C -0.000190 -0.057985 0.000027 -0.056496 -0.010968 0.000057 14 C 0.002930 0.000084 -0.000000 -0.002636 -0.000081 -0.005320 15 C 0.304256 -0.000024 0.000000 -0.003270 0.000350 0.459325 16 C -0.000062 0.269259 0.003225 0.002978 -0.000226 -0.000002 17 C 0.000004 0.002836 0.003099 -0.006095 0.000651 0.000002 18 C -0.083057 -0.000000 -0.000000 0.000311 -0.000004 0.440420 19 C -0.000001 -0.037404 -0.036319 -0.000048 -0.000021 0.000000 20 C -0.000000 -0.000028 -0.039997 0.000996 0.000006 0.000000 21 C -0.000002 0.000377 0.000000 -0.000178 0.386654 -0.000000 22 C 0.315524 0.000000 0.000000 -0.000012 -0.000001 -0.110327 23 C -0.000000 0.002513 0.287749 -0.000015 0.000020 0.000000 24 C 0.003089 0.000000 -0.000000 0.000023 -0.000000 -0.067856 25 C 0.000000 -0.000001 0.000000 0.000175 -0.113406 -0.000000 26 C 0.000203 0.000000 0.000000 0.000000 0.000000 0.004427 27 C 0.000144 -0.000000 0.000000 -0.000115 0.000000 -0.006576 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000111 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000806 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001281 0.012184 0.000000 0.003076 -0.000009 0.003732 33 H -0.001678 0.000169 0.000000 -0.000436 -0.035565 0.002245 34 H 0.001680 0.010871 0.000000 0.003393 -0.033088 0.000187 35 H 0.000206 -0.000001 -0.000000 0.007163 -0.000002 0.006773 36 H -0.000157 0.000005 0.000000 -0.000400 -0.000001 0.000234 37 H 0.000928 -0.000000 0.000000 0.000204 0.000001 -0.000308 38 H 0.000010 0.000001 0.000000 0.292988 -0.007354 0.000008 39 H 0.000000 -0.000018 -0.000019 0.019922 0.000043 -0.000000 40 H 0.000000 -0.000604 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000993 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001364 -0.000000 0.000000 -0.042419 -0.000000 43 H -0.028246 0.000000 -0.000000 -0.000000 0.000000 0.003720 44 H 0.000000 -0.000000 0.000000 0.000003 0.004660 -0.000000 45 H -0.000019 0.000000 0.000000 0.000000 -0.000000 0.000012 46 H 0.000106 -0.000000 -0.000000 0.000508 -0.000000 0.015541 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 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002418 -0.060192 0.002643 2 F -0.000005 0.000012 0.000000 0.000878 -0.005628 -0.001857 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014343 -0.000011 -0.000000 0.228103 -0.063380 -0.043356 5 N 0.268935 -0.076881 0.000000 -0.041335 0.003577 0.236452 6 N 0.000002 0.000000 -0.000000 -0.003000 -0.063184 -0.003845 7 N 6.816419 -0.064096 -0.000000 -0.000494 0.000051 -0.055153 8 N -0.064096 6.717974 0.000000 -0.000129 0.000000 0.005185 9 N -0.000000 0.000000 6.678910 -0.000000 0.000000 0.000000 10 C -0.000494 -0.000129 -0.000000 4.913389 0.354636 0.339284 11 C 0.000051 0.000000 0.000000 0.354636 5.119682 -0.051532 12 C -0.055153 0.005185 0.000000 0.339284 -0.051532 5.028263 13 C -0.001059 -0.000648 -0.000000 0.282997 -0.066973 -0.068053 14 C -0.000001 -0.000000 -0.000000 -0.043869 0.353874 0.004919 15 C -0.000017 0.000000 0.000000 -0.040370 0.320375 -0.007752 16 C 0.000028 -0.000178 0.000000 -0.049904 0.000136 -0.004962 17 C 0.000790 -0.000129 -0.000000 -0.040956 -0.003376 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-0.000000 -0.000000 0.000000 0.000119 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 0.000003 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 -0.000088 -0.000000 -0.000000 0.000000 0.000000 43 H 0.474363 -0.000000 0.001837 -0.000008 -0.000001 0.000000 44 H -0.000000 0.499622 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001837 -0.000000 0.546527 -0.000121 -0.003810 0.000013 46 H -0.000008 -0.000000 -0.000121 0.513314 0.000012 -0.003659 47 H -0.000001 0.000000 -0.003810 0.000012 0.518931 -0.000123 48 H 0.000000 0.000000 0.000013 -0.003659 -0.000123 0.518286 Mulliken charges: 1 1 S 0.267790 2 F -0.309437 3 F -0.298618 4 O -0.581146 5 N -0.276447 6 N -0.445052 7 N -0.322210 8 N -0.491757 9 N -0.493886 10 C 0.246176 11 C -0.131082 12 C -0.104637 13 C -0.006466 14 C -0.357890 15 C 0.046538 16 C 0.335441 17 C -0.146135 18 C 0.250218 19 C -0.244557 20 C -0.190127 21 C 0.261082 22 C -0.382813 23 C 0.372187 24 C 0.068523 25 C 0.205462 26 C -0.156018 27 C -0.146596 28 C -0.120544 29 C -0.116050 30 C 0.052167 31 C 0.258384 32 H 0.142243 33 H 0.186662 34 H 0.166249 35 H 0.162800 36 H 0.132601 37 H 0.134565 38 H 0.347308 39 H 0.158989 40 H 0.174595 41 H 0.161306 42 H 0.188859 43 H 0.188546 44 H 0.169317 45 H 0.143011 46 H 0.167893 47 H 0.165935 48 H 0.166620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.267790 2 F -0.309437 3 F -0.298618 4 O -0.233837 5 N -0.276447 6 N -0.445052 7 N -0.322210 8 N -0.491757 9 N -0.493886 10 C 0.246176 11 C 0.011161 12 C 0.248275 13 C -0.006466 14 C 0.072077 15 C 0.046538 16 C 0.335441 17 C 0.012854 18 C 0.250218 19 C -0.069962 20 C -0.028821 21 C 0.449941 22 C -0.194267 23 C 0.372187 24 C 0.068523 25 C 0.374779 26 C -0.013008 27 C 0.021296 28 C 0.045392 29 C 0.050569 30 C 0.052167 31 C 0.258384 Electronic spatial extent (au): = 17230.5863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5053 Y= -3.0020 Z= 4.4203 Tot= 6.9892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.8123 YY= -189.3164 ZZ= -167.1721 XY= -5.0457 XZ= 24.2650 YZ= -5.6836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3787 YY= 11.1172 ZZ= 33.2616 XY= -5.0457 XZ= 24.2650 YZ= -5.6836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -542.3068 YYY= 15.6636 ZZZ= -44.7431 XYY= 9.0157 XXY= -143.5664 XXZ= 203.0302 XZZ= -29.6128 YZZ= 15.2315 YYZ= -35.9885 XYZ= 20.5512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24748.4241 YYYY= -2841.0062 ZZZZ= -1936.4223 XXXY= -660.4480 XXXZ= 1516.3906 YYYX= 360.8199 YYYZ= 94.6430 ZZZX= 36.2383 ZZZY= 179.7215 XXYY= -3833.1871 XXZZ= -3354.2996 YYZZ= -791.4189 XXYZ= 95.2697 YYXZ= 56.1783 ZZXY= -27.6309 N-N= 3.106675859423D+03 E-N=-1.041400435166D+04 KE= 1.781682297079D+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 0.000563784 0.000255806 -0.000709284 2 9 -0.000173206 -0.000023407 -0.000810848 3 9 -0.001361873 -0.000134661 -0.000344282 4 8 0.000707519 0.000680649 -0.000908777 5 7 -0.001201531 0.000521753 0.000489537 6 7 0.000437568 0.000133495 -0.000912441 7 7 -0.000523729 0.000750436 0.000213451 8 7 -0.000209363 0.000667507 -0.000619963 9 7 0.000573655 0.000203565 -0.000268244 10 6 -0.000708072 -0.000411769 0.001112106 11 6 -0.000291050 -0.000006083 0.000295759 12 6 0.000175388 -0.000678498 0.000458007 13 6 0.000143650 0.000066862 -0.000259620 14 6 -0.000105564 -0.000019355 0.000249256 15 6 -0.001012137 -0.000414022 0.001168636 16 6 0.000172335 -0.000168468 0.000966497 17 6 0.000359413 0.000003334 0.000110528 18 6 0.000094126 -0.000054649 0.000441446 19 6 -0.000438965 -0.000032750 0.000022859 20 6 -0.000584664 0.000056862 -0.000481750 21 6 0.001069558 -0.002452661 0.001540926 22 6 0.000101505 -0.000057757 0.000044687 23 6 0.002019553 0.000152333 0.000583800 24 6 -0.000248468 0.000033117 0.000058244 25 6 0.000690040 0.000837145 -0.001717234 26 6 0.000242300 -0.000339811 0.000682509 27 6 0.000148840 0.000010909 -0.000071928 28 6 0.000783716 -0.000053870 0.000389018 29 6 -0.000050151 0.000464289 -0.001208446 30 6 -0.000346752 -0.000119328 0.000169216 31 6 -0.000993810 -0.000310946 0.000381834 32 1 0.000231580 0.000001702 -0.000274464 33 1 -0.000188930 0.000194055 0.000228560 34 1 0.000130391 0.000238027 -0.000155338 35 1 -0.000072282 -0.000280566 -0.000221514 36 1 0.000078888 -0.000027059 -0.000028247 37 1 -0.000070934 0.000064168 -0.000002977 38 1 -0.000349335 -0.000093120 -0.000284874 39 1 -0.000347877 0.000092371 -0.000210304 40 1 0.000041111 -0.000014737 0.000138121 41 1 0.000179942 0.000027351 -0.000131510 42 1 0.000183964 -0.000010805 0.000029910 43 1 -0.000023594 -0.000092511 0.000166476 44 1 0.000045193 0.000048297 -0.000161982 45 1 0.000136646 0.000178474 -0.000166558 46 1 0.000468546 0.000272594 -0.000241120 47 1 -0.000216255 -0.000123525 0.000247307 48 1 -0.000260672 -0.000034747 0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452661 RMS 0.000543576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074020 RMS 0.000349253 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=-1.99147704D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04549990 RMS(Int)= 0.00057430 Iteration 2 RMS(Cart)= 0.00104771 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00048 0.00000 -0.00153 -0.00153 3.30242 R2 3.24638 -0.00041 0.00000 -0.00146 -0.00146 3.24492 R3 2.56060 -0.00082 0.00000 -0.00151 -0.00151 2.55908 R4 2.52750 0.00141 0.00000 0.00244 0.00244 2.52994 R5 2.65149 0.00133 0.00000 0.00295 0.00295 2.65443 R6 1.83721 -0.00001 0.00000 -0.00002 -0.00002 1.83720 R7 2.55584 0.00099 0.00000 0.00162 0.00162 2.55747 R8 2.73556 0.00032 0.00000 0.00083 0.00083 2.73640 R9 2.53819 -0.00127 0.00000 -0.00234 -0.00234 2.53585 R10 2.44617 0.00131 0.00000 0.00202 0.00202 2.44819 R11 2.60405 0.00088 0.00000 0.00189 0.00189 2.60593 R12 2.49908 -0.00047 0.00000 -0.00079 -0.00079 2.49829 R13 2.49408 0.00207 0.00000 0.00347 0.00347 2.49755 R14 2.55890 0.00086 0.00000 0.00176 0.00176 2.56066 R15 2.19080 0.00067 0.00000 0.00052 0.00052 2.19132 R16 2.94671 0.00040 0.00000 0.00147 0.00147 2.94818 R17 2.92662 0.00031 0.00000 0.00113 0.00113 2.92775 R18 2.90230 0.00007 0.00000 0.00026 0.00026 2.90256 R19 2.89486 0.00016 0.00000 0.00054 0.00054 2.89540 R20 2.84680 0.00043 0.00000 0.00136 0.00136 2.84816 R21 2.06837 -0.00033 0.00000 -0.00097 -0.00097 2.06740 R22 2.06351 -0.00012 0.00000 -0.00035 -0.00035 2.06316 R23 2.05867 -0.00026 0.00000 -0.00076 -0.00076 2.05792 R24 2.63214 0.00021 0.00000 0.00046 0.00046 2.63260 R25 2.63539 0.00036 0.00000 0.00079 0.00079 2.63618 R26 2.06037 0.00001 0.00000 0.00002 0.00002 2.06039 R27 2.06488 -0.00006 0.00000 -0.00017 -0.00017 2.06472 R28 2.06478 -0.00008 0.00000 -0.00024 -0.00024 2.06455 R29 2.61437 0.00005 0.00000 0.00010 0.00010 2.61447 R30 2.62676 0.00013 0.00000 0.00029 0.00029 2.62705 R31 2.04691 -0.00006 0.00000 -0.00017 -0.00017 2.04674 R32 2.58391 -0.00007 0.00000 -0.00021 -0.00021 2.58370 R33 2.78823 0.00027 0.00000 0.00077 0.00077 2.78899 R34 2.61980 0.00003 0.00000 0.00005 0.00005 2.61985 R35 2.04529 0.00008 0.00000 0.00022 0.00022 2.04551 R36 2.61784 0.00007 0.00000 0.00015 0.00015 2.61799 R37 2.04672 0.00007 0.00000 0.00019 0.00019 2.04691 R38 2.04190 -0.00004 0.00000 -0.00012 -0.00012 2.04179 R39 2.04029 0.00011 0.00000 0.00032 0.00032 2.04061 R40 2.64413 0.00059 0.00000 0.00129 0.00129 2.64542 R41 2.64447 0.00077 0.00000 0.00169 0.00169 2.64616 R42 2.04113 0.00015 0.00000 0.00041 0.00041 2.04154 R43 2.61823 -0.00011 0.00000 -0.00022 -0.00022 2.61801 R44 2.05019 -0.00022 0.00000 -0.00063 -0.00063 2.04956 R45 2.61914 -0.00021 0.00000 -0.00043 -0.00043 2.61870 R46 2.04829 -0.00026 0.00000 -0.00073 -0.00073 2.04757 R47 2.64374 0.00055 0.00000 0.00120 0.00120 2.64494 R48 2.04881 -0.00005 0.00000 -0.00013 -0.00013 2.04867 R49 2.64303 0.00035 0.00000 0.00076 0.00076 2.64379 R50 2.04895 -0.00002 0.00000 -0.00006 -0.00006 2.04889 R51 2.71402 -0.00044 0.00000 -0.00110 -0.00110 2.71292 A1 1.55845 0.00062 0.00000 0.00191 0.00191 1.56036 A2 1.87784 0.00006 0.00000 0.00037 0.00037 1.87822 A3 2.09540 0.00005 0.00000 0.00052 0.00052 2.09592 A4 1.90896 0.00034 0.00000 0.00110 0.00110 1.91006 A5 2.27108 -0.00039 0.00000 -0.00122 -0.00122 2.26985 A6 1.95549 -0.00029 0.00000 -0.00045 -0.00044 1.95504 A7 1.78950 0.00087 0.00000 0.00297 0.00297 1.79247 A8 1.78867 0.00072 0.00000 0.00407 0.00406 1.79274 A9 1.87492 0.00031 0.00000 0.00299 0.00299 1.87791 A10 1.90145 0.00002 0.00000 0.00077 0.00077 1.90222 A11 1.93076 -0.00026 0.00000 -0.00267 -0.00267 1.92809 A12 1.92493 -0.00014 0.00000 -0.00010 -0.00010 1.92483 A13 1.90748 -0.00009 0.00000 -0.00110 -0.00110 1.90638 A14 1.92378 0.00017 0.00000 0.00016 0.00016 1.92394 A15 1.94117 0.00012 0.00000 0.00214 0.00213 1.94330 A16 1.95599 0.00020 0.00000 0.00355 0.00354 1.95954 A17 1.85677 -0.00007 0.00000 -0.00158 -0.00157 1.85520 A18 1.92366 -0.00004 0.00000 0.00149 0.00147 1.92514 A19 1.90601 -0.00019 0.00000 -0.00451 -0.00450 1.90150 A20 1.87740 -0.00004 0.00000 -0.00160 -0.00160 1.87580 A21 1.93398 -0.00013 0.00000 -0.00049 -0.00049 1.93349 A22 1.89845 -0.00019 0.00000 -0.00221 -0.00221 1.89624 A23 1.88031 0.00002 0.00000 -0.00023 -0.00023 1.88008 A24 1.89405 0.00030 0.00000 0.00262 0.00262 1.89667 A25 1.94716 0.00010 0.00000 0.00120 0.00120 1.94836 A26 1.90931 -0.00012 0.00000 -0.00104 -0.00104 1.90827 A27 2.14859 -0.00026 0.00000 -0.00109 -0.00109 2.14750 A28 2.10376 0.00024 0.00000 0.00092 0.00092 2.10468 A29 2.03083 0.00002 0.00000 0.00018 0.00018 2.03101 A30 1.91742 0.00054 0.00000 0.00384 0.00384 1.92125 A31 1.92912 0.00000 0.00000 -0.00020 -0.00021 1.92891 A32 1.92044 -0.00013 0.00000 -0.00103 -0.00103 1.91941 A33 1.90273 -0.00024 0.00000 -0.00105 -0.00105 1.90167 A34 1.89941 -0.00016 0.00000 -0.00060 -0.00060 1.89882 A35 1.89425 -0.00003 0.00000 -0.00103 -0.00103 1.89322 A36 1.98608 -0.00036 0.00000 -0.00111 -0.00112 1.98496 A37 2.11604 -0.00009 0.00000 -0.00051 -0.00052 2.11551 A38 2.18106 0.00045 0.00000 0.00164 0.00163 2.18269 A39 2.08232 -0.00006 0.00000 -0.00024 -0.00025 2.08208 A40 2.04158 0.00006 0.00000 0.00022 0.00022 2.04180 A41 2.15927 0.00000 0.00000 0.00004 0.00004 2.15931 A42 2.13214 0.00001 0.00000 0.00013 0.00013 2.13227 A43 2.05324 0.00040 0.00000 0.00249 0.00248 2.05572 A44 2.09778 -0.00041 0.00000 -0.00260 -0.00260 2.09518 A45 2.00225 0.00007 0.00000 0.00036 0.00036 2.00261 A46 2.06900 0.00075 0.00000 0.00298 0.00298 2.07197 A47 2.21183 -0.00082 0.00000 -0.00329 -0.00329 2.20853 A48 2.04817 -0.00018 0.00000 -0.00085 -0.00085 2.04732 A49 2.11288 -0.00003 0.00000 -0.00036 -0.00036 2.11252 A50 2.12214 0.00022 0.00000 0.00121 0.00121 2.12335 A51 2.06896 -0.00026 0.00000 -0.00112 -0.00112 2.06784 A52 2.12213 -0.00009 0.00000 -0.00080 -0.00080 2.12133 A53 2.09210 0.00035 0.00000 0.00192 0.00192 2.09402 A54 1.93071 -0.00078 0.00000 -0.00325 -0.00325 1.92746 A55 2.13981 0.00025 0.00000 0.00074 0.00075 2.14055 A56 2.21266 0.00053 0.00000 0.00251 0.00251 2.21517 A57 1.92247 -0.00004 0.00000 -0.00070 -0.00070 1.92177 A58 2.11293 -0.00013 0.00000 -0.00057 -0.00057 2.11235 A59 2.24770 0.00017 0.00000 0.00127 0.00127 2.24898 A60 2.06983 -0.00015 0.00000 -0.00058 -0.00058 2.06925 A61 2.08636 -0.00026 0.00000 -0.00104 -0.00104 2.08532 A62 2.12700 0.00041 0.00000 0.00162 0.00162 2.12862 A63 2.12525 -0.00074 0.00000 -0.00298 -0.00298 2.12227 A64 2.08022 0.00070 0.00000 0.00277 0.00277 2.08298 A65 2.07772 0.00004 0.00000 0.00021 0.00021 2.07793 A66 2.00675 -0.00116 0.00000 -0.00481 -0.00481 2.00193 A67 2.12263 0.00048 0.00000 0.00182 0.00182 2.12445 A68 2.15379 0.00067 0.00000 0.00299 0.00299 2.15678 A69 2.10748 -0.00008 0.00000 -0.00026 -0.00026 2.10723 A70 2.09977 0.00019 0.00000 0.00110 0.00110 2.10087 A71 2.07583 -0.00011 0.00000 -0.00082 -0.00082 2.07501 A72 2.10492 0.00022 0.00000 0.00102 0.00102 2.10595 A73 2.07236 0.00043 0.00000 0.00285 0.00285 2.07521 A74 2.10590 -0.00065 0.00000 -0.00387 -0.00387 2.10203 A75 2.09066 -0.00030 0.00000 -0.00129 -0.00129 2.08938 A76 2.10245 -0.00020 0.00000 -0.00158 -0.00158 2.10087 A77 2.09006 0.00051 0.00000 0.00287 0.00287 2.09293 A78 2.09290 -0.00055 0.00000 -0.00247 -0.00247 2.09044 A79 2.10093 0.00001 0.00000 -0.00044 -0.00044 2.10048 A80 2.08936 0.00054 0.00000 0.00291 0.00291 2.09227 A81 2.09263 0.00068 0.00000 0.00279 0.00279 2.09542 A82 2.09353 -0.00023 0.00000 -0.00095 -0.00095 2.09258 A83 2.09702 -0.00045 0.00000 -0.00183 -0.00183 2.09519 A84 3.14024 0.00001 0.00000 0.00038 0.00038 3.14061 A85 3.14086 -0.00001 0.00000 -0.00033 -0.00033 3.14053 D1 0.00697 -0.00002 0.00000 -0.00038 -0.00038 0.00659 D2 -3.13308 -0.00011 0.00000 -0.00736 -0.00735 -3.14043 D3 -0.00645 0.00004 0.00000 0.00207 0.00207 -0.00438 D4 3.12260 0.00004 0.00000 0.00170 0.00170 3.12429 D5 -2.81356 -0.00030 0.00000 -0.01708 -0.01708 -2.83064 D6 -0.72837 -0.00028 0.00000 -0.01506 -0.01505 -0.74343 D7 1.38894 -0.00022 0.00000 -0.01604 -0.01604 1.37290 D8 3.03445 -0.00005 0.00000 -0.00076 -0.00077 3.03368 D9 0.01316 -0.00006 0.00000 -0.00375 -0.00376 0.00940 D10 -1.03732 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-0.00025 -0.00024 -0.00847 D29 3.13958 -0.00000 0.00000 0.00018 0.00018 3.13976 D30 -0.88913 -0.00010 0.00000 -0.03272 -0.03272 -0.92185 D31 1.27301 0.00008 0.00000 -0.02654 -0.02654 1.24647 D32 -2.96286 0.00010 0.00000 -0.02751 -0.02751 -2.99038 D33 -2.95924 -0.00022 0.00000 -0.03537 -0.03537 -2.99461 D34 -0.79711 -0.00004 0.00000 -0.02919 -0.02919 -0.82630 D35 1.25021 -0.00002 0.00000 -0.03016 -0.03017 1.22005 D36 1.20642 -0.00029 0.00000 -0.03480 -0.03480 1.17162 D37 -2.91463 -0.00011 0.00000 -0.02862 -0.02862 -2.94325 D38 -0.86731 -0.00009 0.00000 -0.02959 -0.02959 -0.89690 D39 1.24007 -0.00025 0.00000 -0.01969 -0.01969 1.22038 D40 -0.84327 -0.00014 0.00000 -0.01833 -0.01832 -0.86160 D41 -2.94806 -0.00025 0.00000 -0.01951 -0.01951 -2.96757 D42 -2.98929 0.00005 0.00000 -0.01565 -0.01565 -3.00494 D43 1.21055 0.00017 0.00000 -0.01429 -0.01429 1.19626 D44 -0.89424 0.00006 0.00000 -0.01547 -0.01547 -0.90971 D45 -0.88149 -0.00005 0.00000 -0.01699 -0.01699 -0.89848 D46 -2.96484 0.00007 0.00000 -0.01562 -0.01562 -2.98046 D47 1.21356 -0.00004 0.00000 -0.01680 -0.01680 1.19676 D48 -3.04800 -0.00009 0.00000 -0.04937 -0.04937 -3.09737 D49 0.09296 -0.00009 0.00000 -0.04920 -0.04920 0.04376 D50 1.17427 -0.00025 0.00000 -0.05076 -0.05076 1.12351 D51 -1.96796 -0.00025 0.00000 -0.05059 -0.05059 -2.01855 D52 -0.94395 -0.00013 0.00000 -0.05003 -0.05003 -0.99398 D53 2.19701 -0.00013 0.00000 -0.04986 -0.04986 2.14715 D54 1.11582 0.00016 0.00000 0.00577 0.00577 1.12160 D55 -0.98463 0.00010 0.00000 0.00473 0.00473 -0.97990 D56 -3.07650 0.00022 0.00000 0.00680 0.00680 -3.06970 D57 -1.06457 -0.00016 0.00000 -0.00145 -0.00145 -1.06602 D58 3.11816 -0.00022 0.00000 -0.00249 -0.00249 3.11568 D59 1.02630 -0.00010 0.00000 -0.00042 -0.00042 1.02588 D60 -3.12340 0.00003 0.00000 0.00234 0.00234 -3.12106 D61 1.05933 -0.00003 0.00000 0.00130 0.00130 1.06063 D62 -1.03253 0.00009 0.00000 0.00337 0.00336 -1.02917 D63 1.92321 -0.00002 0.00000 0.00479 0.00479 1.92800 D64 -1.21666 -0.00011 0.00000 -0.00300 -0.00300 -1.21967 D65 -2.18808 0.00025 0.00000 0.01126 0.01126 -2.17682 D66 0.95523 0.00016 0.00000 0.00346 0.00346 0.95869 D67 -0.11171 -0.00002 0.00000 0.00571 0.00571 -0.10601 D68 3.03160 -0.00012 0.00000 -0.00209 -0.00209 3.02951 D69 0.00127 -0.00008 0.00000 -0.00361 -0.00361 -0.00235 D70 3.13598 -0.00001 0.00000 -0.00056 -0.00056 3.13542 D71 -3.13971 -0.00008 0.00000 -0.00378 -0.00378 3.13970 D72 -0.00500 -0.00002 0.00000 -0.00072 -0.00073 -0.00573 D73 -3.13832 0.00002 0.00000 0.00076 0.00076 -3.13756 D74 0.01189 -0.00005 0.00000 -0.00214 -0.00215 0.00974 D75 0.00268 0.00002 0.00000 0.00092 0.00092 0.00359 D76 -3.13030 -0.00004 0.00000 -0.00199 -0.00199 -3.13229 D77 3.13809 0.00008 0.00000 0.00335 0.00335 3.14144 D78 -0.00155 0.00006 0.00000 0.00258 0.00258 0.00103 D79 0.00323 0.00001 0.00000 0.00037 0.00037 0.00359 D80 -3.13641 -0.00001 0.00000 -0.00041 -0.00041 -3.13682 D81 0.00120 -0.00002 0.00000 -0.00076 -0.00076 0.00044 D82 -3.14144 -0.00001 0.00000 -0.00060 -0.00060 3.14115 D83 3.13397 0.00005 0.00000 0.00224 0.00223 3.13620 D84 -0.00867 0.00005 0.00000 0.00240 0.00239 -0.00628 D85 0.00502 -0.00006 0.00000 -0.00337 -0.00337 0.00165 D86 -3.12278 -0.00005 0.00000 -0.00295 -0.00294 -3.12573 D87 3.13044 0.00000 0.00000 0.00026 0.00025 3.13069 D88 0.00263 0.00001 0.00000 0.00068 0.00068 0.00331 D89 -2.94443 0.00004 0.00000 0.00330 0.00330 -2.94113 D90 0.19943 0.00005 0.00000 0.00380 0.00380 0.20324 D91 0.21389 -0.00002 0.00000 -0.00043 -0.00043 0.21346 D92 -2.92543 -0.00001 0.00000 0.00007 0.00007 -2.92536 D93 3.14106 0.00001 0.00000 0.00055 0.00055 -3.14158 D94 0.00103 -0.00000 0.00000 -0.00017 -0.00017 0.00086 D95 -0.00250 0.00003 0.00000 0.00133 0.00133 -0.00117 D96 3.14066 0.00001 0.00000 0.00060 0.00061 3.14126 D97 3.14002 -0.00001 0.00000 -0.00036 -0.00036 3.13966 D98 -0.00315 0.00001 0.00000 0.00037 0.00037 -0.00278 D99 -0.00054 -0.00001 0.00000 -0.00052 -0.00052 -0.00106 D100 3.13947 0.00001 0.00000 0.00021 0.00021 3.13968 D101 -3.12909 -0.00001 0.00000 -0.00028 -0.00028 -3.12937 D102 0.02756 -0.00004 0.00000 -0.00178 -0.00178 0.02578 D103 0.01024 -0.00002 0.00000 -0.00078 -0.00078 0.00946 D104 -3.11630 -0.00005 0.00000 -0.00228 -0.00228 -3.11858 D105 3.13055 0.00001 0.00000 0.00061 0.00061 3.13115 D106 -0.01077 0.00004 0.00000 0.00197 0.00197 -0.00880 D107 -0.00884 0.00002 0.00000 0.00110 0.00110 -0.00774 D108 3.13303 0.00005 0.00000 0.00246 0.00246 3.13550 D109 -0.00455 -0.00000 0.00000 -0.00006 -0.00006 -0.00461 D110 -3.13937 -0.00002 0.00000 -0.00062 -0.00062 -3.13999 D111 3.12219 0.00003 0.00000 0.00143 0.00143 3.12362 D112 -0.01263 0.00002 0.00000 0.00087 0.00087 -0.01176 D113 0.00179 -0.00001 0.00000 -0.00058 -0.00058 0.00121 D114 -3.13868 0.00001 0.00000 0.00028 0.00028 -3.13840 D115 -3.14009 -0.00004 0.00000 -0.00196 -0.00196 3.14113 D116 0.00263 -0.00002 0.00000 -0.00110 -0.00110 0.00153 D117 -0.00265 0.00001 0.00000 0.00059 0.00059 -0.00206 D118 -3.14073 -0.00001 0.00000 -0.00036 -0.00036 -3.14108 D119 3.13222 0.00002 0.00000 0.00113 0.00113 3.13335 D120 -0.00585 0.00000 0.00000 0.00018 0.00018 -0.00567 D121 0.00402 -0.00000 0.00000 -0.00028 -0.00028 0.00375 D122 -3.14109 0.00001 0.00000 0.00068 0.00068 -3.14042 D123 -3.13869 -0.00002 0.00000 -0.00114 -0.00114 -3.13983 D124 -0.00062 -0.00000 0.00000 -0.00018 -0.00018 -0.00080 Item Value Threshold Converged? Maximum Force 0.002074 0.000002 NO RMS Force 0.000349 0.000001 NO Maximum Displacement 0.263866 0.000006 NO RMS Displacement 0.045537 0.000004 NO Predicted change in Energy=-1.023747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761214 -1.699857 2.612436 2 9 0 -3.552069 -1.057591 1.754659 3 9 0 -6.977963 -0.976497 -1.427771 4 8 0 -0.812134 0.240240 -1.249650 5 7 0 -2.109205 2.025712 0.710746 6 7 0 1.549273 -1.058308 0.262549 7 7 0 -1.811192 2.739149 -0.400002 8 7 0 -3.641313 3.583991 0.609003 9 7 0 8.610050 0.994264 -1.699749 10 6 0 -1.514019 -0.219216 -0.122998 11 6 0 -0.883435 -1.581332 0.302387 12 6 0 -1.370560 0.818776 1.018195 13 6 0 -2.996435 -0.432563 -0.463770 14 6 0 -0.824303 -2.560274 -0.874793 15 6 0 0.484967 -1.412058 0.911009 16 6 0 -3.941607 -0.836138 0.476731 17 6 0 -3.463627 -0.224124 -1.761584 18 6 0 2.654634 -0.985324 1.083823 19 6 0 -5.281085 -1.025668 0.186905 20 6 0 -4.798746 -0.402801 -2.105259 21 6 0 -3.206703 2.537377 1.289050 22 6 0 2.416268 -1.298200 2.393259 23 6 0 -5.687099 -0.800595 -1.119428 24 6 0 3.946492 -0.575829 0.499345 25 6 0 -2.758515 3.661159 -0.416105 26 6 0 5.146560 -0.706484 1.208203 27 6 0 3.975514 -0.040238 -0.794138 28 6 0 6.347513 -0.302957 0.647681 29 6 0 5.171709 0.364569 -1.364730 30 6 0 6.363782 0.236505 -0.643718 31 6 0 7.606138 0.655355 -1.228624 32 1 0 -1.538022 -1.994519 1.075480 33 1 0 -0.314720 1.074064 1.127781 34 1 0 -1.747745 0.431018 1.963342 35 1 0 -0.159255 -2.175654 -1.648455 36 1 0 -1.819253 -2.705827 -1.302187 37 1 0 -0.447832 -3.528463 -0.536473 38 1 0 -0.997250 1.189935 -1.344469 39 1 0 -2.746388 0.081623 -2.513356 40 1 0 -5.979479 -1.336111 0.953418 41 1 0 -5.150614 -0.237658 -3.116294 42 1 0 -3.639944 2.121486 2.187241 43 1 0 3.105024 -1.302770 3.224920 44 1 0 -2.806006 4.413344 -1.190117 45 1 0 5.151542 -1.138254 2.203123 46 1 0 3.045915 0.054446 -1.342688 47 1 0 7.273606 -0.408223 1.201369 48 1 0 5.187917 0.781338 -2.365522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444400 0.000000 3 F 8.760216 4.676664 0.000000 4 O 4.599468 4.268195 6.287259 0.000000 5 N 5.073026 3.560670 6.106662 2.951857 0.000000 6 N 2.560193 5.315081 8.693540 3.090181 4.805884 7 N 5.949524 4.699835 6.446538 2.822156 1.353354 8 N 7.163451 4.781712 6.006640 4.758100 2.187679 9 N 9.351869 12.808598 15.714453 9.463017 11.035253 10 C 3.853774 2.895189 5.668385 1.404667 2.467606 11 C 2.838176 3.083020 6.364161 2.394165 3.831454 12 C 3.664639 2.970204 6.375635 2.406173 1.448039 13 C 5.018864 2.370826 4.132521 2.416907 2.865272 14 C 3.926187 4.075878 6.378219 2.825516 5.019579 15 C 1.747568 4.139451 7.832939 3.013471 4.311392 16 C 5.236771 1.354209 3.586960 3.732638 3.406266 17 C 6.257724 3.614755 3.609439 2.740096 3.606749 18 C 2.536188 6.243269 9.954653 4.354950 5.647981 19 C 6.545770 2.334174 2.342860 4.861865 4.432398 20 C 7.406224 4.108761 2.353105 4.127789 4.589247 21 C 5.953979 3.641410 5.826733 4.178013 1.341915 22 C 1.717140 6.007224 10.146691 5.104916 5.861668 23 C 7.504414 3.589538 1.338785 4.986540 4.913133 24 C 3.984292 7.618157 11.100361 5.135122 6.594253 25 C 7.092323 5.254384 6.350989 4.023168 2.089518 26 C 4.710618 8.722846 12.410694 6.514858 7.769073 27 C 4.968985 8.012234 11.011664 4.817441 6.599745 28 C 6.084269 9.989825 13.502943 7.426673 8.771702 29 C 6.287461 9.373230 12.223623 5.986241 7.751046 30 C 6.763195 10.283531 13.419698 7.201454 8.765121 31 C 8.194739 11.676461 14.676464 8.428527 10.001346 32 H 2.781285 2.322822 6.074174 3.305645 4.076952 33 H 3.325127 3.926495 7.425258 2.568047 2.073579 34 H 3.355119 2.348423 6.390300 3.351877 2.059782 35 H 4.385070 4.933806 6.926865 2.534135 5.198039 36 H 4.795316 3.881192 5.442302 3.113898 5.150092 37 H 3.836824 4.581570 7.067500 3.852851 5.929973 38 H 5.205784 4.602507 6.361548 0.972203 2.481708 39 H 6.461477 4.490310 4.494924 2.315912 3.818419 40 H 6.951373 2.571357 2.606982 5.834367 5.132228 41 H 8.360985 5.191707 2.595419 4.747120 5.386951 42 H 5.844112 3.209576 5.814480 4.831958 2.128937 43 H 2.454844 6.821925 11.109483 6.143841 6.677428 44 H 8.034656 6.257751 6.819977 4.625351 3.130431 45 H 4.444988 8.715531 12.662324 7.027612 8.059548 46 H 4.892897 7.373166 10.077113 3.863640 5.888781 47 H 6.787538 10.859238 14.503190 8.473912 9.705766 48 H 7.108593 9.835899 12.327936 6.126873 8.016227 6 7 8 9 10 6 N 0.000000 7 N 5.113940 0.000000 8 N 6.972313 2.254150 0.000000 9 N 7.610403 10.645950 12.733143 0.000000 10 C 3.199450 2.986129 4.418777 10.317725 0.000000 11 C 2.488616 4.474443 5.863486 10.038351 1.560112 12 C 3.552446 2.427606 3.601412 10.345560 1.549300 13 C 4.645703 3.386536 4.207067 11.758995 1.535968 14 C 3.030398 5.411401 6.920201 10.115449 2.553714 15 C 1.295526 4.921750 6.486748 8.866985 2.547152 16 C 5.499546 4.253235 4.432292 12.869792 2.575549 17 C 5.470114 3.655877 4.489209 12.135154 2.546755 18 C 1.379000 6.001420 7.793782 6.865423 4.406927 19 C 6.830855 5.153490 4.910802 14.163446 3.864866 20 C 6.806875 4.658887 4.959978 13.487477 3.840898 21 C 6.049956 2.200241 1.321646 12.286162 3.529570 22 C 2.312823 6.478728 7.982082 7.769881 4.789875 23 C 7.371660 5.298115 5.137831 14.421053 4.329605 24 C 2.456728 6.704389 8.653953 5.389804 5.507418 25 C 6.425806 1.322037 1.355041 11.747524 4.085584 26 C 3.736109 7.928999 9.797649 4.831614 6.809760 27 C 2.835437 6.431665 8.551018 4.834175 5.533303 28 C 4.872575 8.770206 10.718512 3.508886 7.899661 29 C 4.218371 7.438430 9.587996 3.511544 6.825076 30 C 5.067283 8.552943 10.624354 2.595211 7.908134 31 C 6.468836 9.680646 11.766857 1.159594 9.228463 32 H 3.326972 4.965811 5.980067 10.937006 2.142108 33 H 2.961436 2.710362 4.199415 9.362308 2.162253 34 H 3.997638 3.304072 3.919321 11.000881 2.197782 35 H 2.796331 5.333181 7.098898 9.324790 2.826668 36 H 4.063212 5.519218 6.821610 11.073350 2.768915 37 H 3.275444 6.415632 7.880193 10.190854 3.501261 38 H 3.757910 1.988613 4.066771 9.615858 1.935136 39 H 5.240019 3.521832 4.776672 11.422064 2.706113 40 H 7.565486 5.984488 5.458300 15.010806 4.727204 41 H 7.548413 5.233675 5.546244 13.888128 4.710094 42 H 6.383064 3.227951 2.151687 12.901228 3.916076 43 H 3.354961 7.324367 8.731352 7.735247 5.806737 44 H 7.142666 2.101634 2.149977 11.927958 4.926316 45 H 4.092500 8.383924 10.107181 5.633944 7.119352 46 H 2.460679 5.629190 7.809341 5.654233 4.728163 47 H 5.837120 9.746994 11.637187 3.488487 8.888870 48 H 4.850854 7.528866 9.729233 3.492790 7.137645 11 12 13 14 15 11 C 0.000000 12 C 2.551508 0.000000 13 C 2.524170 2.530916 0.000000 14 C 1.532180 3.911493 3.068265 0.000000 15 C 1.507182 2.903634 3.869054 2.494328 0.000000 16 C 3.152480 3.105190 1.393114 3.810099 4.484957 17 C 3.572028 3.632594 1.395004 3.634560 4.913790 18 C 3.672029 4.411493 5.885165 4.291811 2.217977 19 C 4.434120 4.402865 2.448423 4.831679 5.824171 20 C 4.745035 4.795901 2.437970 4.686676 6.167178 21 C 4.830615 2.529500 3.455016 6.028606 5.419352 22 C 3.916624 4.551094 6.181366 4.772241 2.437201 23 C 5.070138 5.081762 2.793745 5.177172 6.526175 24 C 4.937410 5.521338 7.010873 5.346658 3.584815 25 C 5.613900 3.473151 4.100907 6.531294 6.165950 26 C 6.160089 6.695923 8.317385 6.589887 4.724046 27 C 5.214089 5.709901 6.990789 5.421746 4.119871 28 C 7.351195 7.807959 9.410711 7.671267 5.972344 29 C 6.574996 6.977530 8.256253 6.689312 5.504629 30 C 7.531388 7.932279 9.385824 7.716471 6.300429 31 C 8.911767 9.255053 10.685649 9.029827 7.717726 32 H 1.094021 2.818857 2.633621 2.152449 2.111586 33 H 2.838281 1.091779 3.463315 4.180716 2.620552 34 H 2.748701 1.089003 2.862843 4.225586 3.080476 35 H 2.164125 4.188662 3.534322 1.090309 2.747536 36 H 2.171383 4.243622 2.693777 1.092601 3.446956 37 H 2.164430 4.708175 4.010643 1.092512 2.728459 38 H 3.225680 2.420599 2.721189 3.783461 3.748936 39 H 3.763565 3.861107 2.127843 3.654986 4.939536 40 H 5.143310 5.088208 3.423941 5.605066 6.465031 41 H 5.630422 5.700777 3.422625 5.397763 7.025536 42 H 4.986169 2.865977 3.736995 6.262808 5.579391 43 H 4.952433 5.422310 7.182721 5.816233 3.497260 44 H 6.469930 4.456239 4.903740 7.256578 7.012885 45 H 6.342717 6.911718 8.602316 6.870693 4.849892 46 H 4.563094 5.065888 6.125329 4.694067 3.713252 47 H 8.289853 8.732737 10.404182 8.632374 6.868596 48 H 7.039976 7.380012 8.489631 7.038141 6.137132 16 17 18 19 20 16 C 0.000000 17 C 2.369194 0.000000 18 C 6.625799 6.790352 0.000000 19 C 1.383517 2.782487 7.986346 0.000000 20 C 2.754839 1.390173 8.127881 2.423763 0.000000 21 C 3.546907 4.122895 6.841550 4.267678 4.764512 22 C 6.656512 7.279390 1.367235 8.011960 8.549551 23 C 2.365530 2.385060 8.629771 1.386367 1.385378 24 C 7.892425 7.755344 1.475872 9.243816 9.126504 25 C 4.735245 4.171681 7.289840 5.356616 4.850934 26 C 9.118479 9.120725 2.510562 10.482400 10.487152 27 C 8.057877 7.504038 2.482872 9.360456 8.879084 28 C 10.304344 10.102932 3.780635 11.660142 11.481626 29 C 9.374711 8.664473 3.762086 10.658388 10.027323 30 C 10.421469 9.901504 4.270252 11.742484 11.275941 31 C 11.767889 11.117429 5.705842 13.073257 12.480758 32 H 2.734514 3.858909 4.312413 3.967210 4.825244 33 H 4.150548 4.466468 3.613872 5.473473 5.721902 34 H 2.937470 4.153136 4.707495 4.214517 5.153385 35 H 4.540585 3.839289 4.098805 5.560949 4.987640 36 H 3.341359 3.012285 5.354329 4.126089 3.850485 37 H 4.525667 4.638380 4.326455 5.490682 5.582231 38 H 4.011357 2.873424 4.895367 5.060162 4.191298 39 H 3.348351 1.083086 6.576406 3.865513 2.147879 40 H 2.151772 3.864875 8.642219 1.082437 3.408914 41 H 3.837930 2.163642 8.895048 3.398398 1.083178 42 H 3.429925 4.596324 7.105738 4.074220 5.112768 43 H 7.577948 8.317203 2.210863 8.923740 9.575506 44 H 5.623614 4.718597 8.008434 6.132297 5.291857 45 H 9.260511 9.527627 2.740579 10.626265 10.867901 46 H 7.275225 6.528952 2.668742 8.534941 7.894890 47 H 11.246742 11.140069 4.656368 12.610734 12.517008 48 H 9.697570 8.730688 4.629968 10.926123 10.059988 21 22 23 24 25 21 C 0.000000 22 C 6.895559 0.000000 23 C 4.805745 8.845967 0.000000 24 C 7.841166 2.539747 9.771234 0.000000 25 C 2.090769 7.698451 5.383170 7.984186 0.000000 26 C 8.961372 3.034631 11.081286 1.399898 9.176322 27 C 7.909995 3.764734 9.697941 1.400286 7.693529 28 C 9.988088 4.415002 12.173833 2.421026 9.988273 29 C 9.053255 4.947700 10.923896 2.420802 8.640361 30 C 10.031141 5.211662 12.104777 2.794597 9.746608 31 C 11.260471 6.623380 13.373177 4.230213 10.822248 32 H 4.834066 4.225850 4.843337 5.694252 5.975042 33 H 3.245129 3.832409 6.117741 4.612483 3.879276 34 H 2.649524 4.529241 5.151588 5.965011 4.137299 35 H 6.334708 4.872237 5.720814 4.902004 6.507167 36 H 6.010883 5.794598 4.315501 6.405171 6.496605 37 H 6.909292 4.664812 5.935572 5.394539 7.552775 38 H 3.692249 5.640348 5.099759 5.564006 3.173462 39 H 4.549825 7.254777 3.371813 7.369074 4.148697 40 H 4.775441 8.518400 2.160776 9.965395 6.101058 41 H 5.557576 9.420064 2.142939 9.795128 5.311679 42 H 1.080468 6.958046 4.864511 8.226695 3.150385 43 H 7.637553 1.079845 9.819723 2.943683 8.501690 44 H 3.134658 8.528451 5.957421 8.564016 1.080339 45 H 9.176386 2.746536 11.341495 2.161325 9.615806 46 H 7.224003 4.022860 8.777612 2.145081 6.896255 47 H 10.886741 5.079999 13.172696 3.404499 10.946211 48 H 9.322511 5.886639 11.059894 3.404483 8.674063 26 27 28 29 30 26 C 0.000000 27 C 2.413421 0.000000 28 C 1.385391 2.788233 0.000000 29 C 2.787072 1.385758 2.424438 0.000000 30 C 2.408416 2.408949 1.399641 1.399034 0.000000 31 C 3.720518 3.722103 2.454183 2.455509 1.435617 32 H 6.808839 6.141154 8.076265 7.519336 8.388780 33 H 5.744771 4.831309 6.819973 6.067693 6.960036 34 H 7.028199 6.370359 8.234250 7.678497 8.522409 35 H 6.202469 4.731403 7.149634 5.912056 7.026949 36 H 7.669549 6.398656 8.733375 7.635758 8.720835 37 H 6.504205 5.639158 7.614646 6.886287 7.783610 38 H 6.918016 5.152143 7.755188 6.223962 7.455527 39 H 8.761834 6.939346 9.635304 8.005977 9.301330 40 H 11.146752 10.189952 12.373989 11.515863 12.545121 41 H 11.178232 9.419002 12.098706 10.487183 11.786423 42 H 9.282166 8.459130 10.392183 9.661702 10.566079 43 H 2.930969 4.301694 4.260930 5.302461 5.287271 44 H 9.757453 8.122821 10.459824 8.948017 10.091063 45 H 1.084581 3.401802 2.132479 3.871493 3.385852 46 H 3.390984 1.083526 3.871674 2.148410 3.395578 47 H 2.147866 3.872321 1.084112 3.405883 2.155876 48 H 3.871283 2.148058 3.405840 1.084225 2.155019 31 32 33 34 35 31 C 0.000000 32 H 9.795222 0.000000 33 H 8.274536 3.303847 0.000000 34 H 9.886055 2.591430 1.779109 0.000000 35 H 8.276001 3.058371 4.276952 4.728965 0.000000 36 H 10.007045 2.497669 4.738770 4.528641 1.776676 37 H 9.102189 2.477881 4.895990 4.859664 1.774789 38 H 8.620759 4.036005 2.567352 3.475746 3.481642 39 H 10.447703 4.318594 4.489524 4.600021 3.540707 40 H 13.903101 4.491652 6.158639 4.695771 6.430364 41 H 12.926542 5.805889 6.566480 6.150556 5.551940 42 H 11.844494 4.753482 3.643716 2.547201 6.730020 43 H 6.627845 5.162992 4.662829 5.305371 5.930196 44 H 11.069630 6.913858 4.767594 5.188752 7.115494 45 H 4.584644 6.837766 5.994225 7.079567 6.641944 46 H 4.601058 5.572995 4.293798 5.835307 3.916625 47 H 2.673320 8.954159 7.732094 9.092287 8.154307 48 H 2.675107 8.048859 6.524406 8.183226 6.152254 36 37 38 39 40 36 H 0.000000 37 H 1.773088 0.000000 38 H 3.981764 4.818506 0.000000 39 H 3.177482 4.714249 2.377843 0.000000 40 H 4.926597 6.133946 6.040181 4.947865 0.000000 41 H 4.525573 6.292935 4.735801 2.499155 4.296064 42 H 6.228482 7.037765 4.508281 5.201451 4.353242 43 H 6.834601 5.632457 6.627333 8.311641 9.364241 44 H 7.188105 8.310268 3.699431 4.529716 6.908104 45 H 7.958421 6.676188 7.470845 9.279578 11.202702 46 H 5.593800 5.068875 4.199586 5.909481 9.416128 47 H 9.707052 8.507444 8.800140 10.697635 13.287840 48 H 7.898825 7.326765 6.282181 7.966471 11.841017 41 42 43 44 45 41 H 0.000000 42 H 5.997930 0.000000 43 H 10.464273 7.635241 0.000000 44 H 5.553302 4.165887 9.333102 0.000000 45 H 11.629346 9.376374 2.293332 10.278954 0.000000 46 H 8.391310 7.837970 4.765351 7.298510 4.292899 47 H 13.154183 11.246197 4.719327 11.426517 2.457562 48 H 10.415721 10.022714 6.319414 8.858660 4.955671 46 47 48 46 H 0.000000 47 H 4.955770 0.000000 48 H 2.482486 4.299751 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2809385 0.0629486 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9413128589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8992338753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-64642.chk" B after Tr= 0.005999 -0.007037 -0.006713 Rot= 1.000000 0.000602 0.000124 -0.000443 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2294 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1268 579. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98748878 A.U. after 11 cycles NFock= 11 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 0.000012591 -0.000022327 -0.000131956 2 9 -0.000097022 0.000650340 -0.000212415 3 9 -0.000458297 -0.000076367 -0.000110491 4 8 0.000364990 -0.000710954 0.000206878 5 7 -0.000171825 0.000464193 -0.000254528 6 7 0.000453705 0.000322622 -0.000250794 7 7 0.000119394 -0.000357545 -0.000342205 8 7 -0.000738446 0.000793003 0.000131307 9 7 0.000055451 0.000008609 -0.000030183 10 6 -0.000029496 -0.000640557 -0.000082333 11 6 -0.000039634 0.000324146 0.000083815 12 6 0.000272265 -0.000453431 -0.000435370 13 6 -0.000112759 0.000162214 -0.000089247 14 6 0.000134071 0.000212205 0.000061356 15 6 -0.000146440 0.000095658 0.000180636 16 6 0.000235394 -0.000009457 0.000620290 17 6 0.000172083 0.000335660 0.000379806 18 6 -0.000197031 -0.000300642 -0.000294527 19 6 -0.000298218 -0.000041724 -0.000164310 20 6 -0.000320447 0.000032751 -0.000066040 21 6 0.000365732 -0.000124512 -0.000865614 22 6 -0.000114491 0.000094469 0.000114863 23 6 0.000734477 0.000143178 0.000196913 24 6 -0.000181207 0.000121042 -0.000175994 25 6 -0.000143549 -0.000682663 0.001114264 26 6 -0.000089040 -0.000042891 0.000005078 27 6 -0.000124749 -0.000242733 0.000507987 28 6 0.000159856 0.000105625 -0.000174312 29 6 0.000200181 0.000100533 -0.000129001 30 6 -0.000083676 -0.000074739 0.000160343 31 6 0.000016655 0.000013791 -0.000019523 32 1 0.000262540 0.000061859 -0.000264911 33 1 0.000040992 -0.000032822 0.000132360 34 1 -0.000341483 -0.000298614 0.000254296 35 1 0.000036505 -0.000014998 -0.000172637 36 1 0.000048405 -0.000006586 -0.000003400 37 1 0.000061515 -0.000005746 -0.000023227 38 1 0.000387565 0.000329745 0.000269900 39 1 -0.000304076 -0.000322858 -0.000202495 40 1 0.000040821 -0.000032907 -0.000018504 41 1 0.000066608 0.000002597 0.000032013 42 1 -0.000040137 0.000176531 -0.000017351 43 1 -0.000123317 0.000016589 0.000041559 44 1 -0.000015715 -0.000066653 0.000092646 45 1 0.000035698 0.000013655 -0.000042884 46 1 -0.000052727 0.000019908 -0.000053463 47 1 -0.000034569 -0.000003468 -0.000017805 48 1 -0.000019139 -0.000035734 0.000059206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114264 RMS 0.000274782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430280 RMS 0.000282747 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 2.01D-05 DEPred=-1.02D-04 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.67D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00585 0.00682 Eigenvalues --- 0.01068 0.01089 0.01230 0.01387 0.01610 Eigenvalues --- 0.01610 0.01684 0.01705 0.01749 0.01790 Eigenvalues --- 0.02000 0.02096 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02190 0.02203 0.02205 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02264 Eigenvalues --- 0.02276 0.02279 0.02290 0.02378 0.02429 Eigenvalues --- 0.02484 0.02544 0.02564 0.03749 0.04503 Eigenvalues --- 0.04802 0.04978 0.05415 0.05619 0.05680 Eigenvalues --- 0.05773 0.06380 0.07023 0.09214 0.12615 Eigenvalues --- 0.14589 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 0.16014 0.16851 Eigenvalues --- 0.16938 0.17918 0.18279 0.21780 0.22005 Eigenvalues --- 0.22356 0.22468 0.23246 0.23617 0.23741 Eigenvalues --- 0.23896 0.23971 0.24537 0.24644 0.24821 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26238 0.27347 0.28489 0.28913 Eigenvalues --- 0.29245 0.30009 0.31773 0.32928 0.34244 Eigenvalues --- 0.34502 0.34510 0.34587 0.34780 0.34986 Eigenvalues --- 0.35131 0.35388 0.35485 0.35492 0.35525 Eigenvalues --- 0.35617 0.35632 0.35716 0.35930 0.35990 Eigenvalues --- 0.36035 0.38504 0.40087 0.41924 0.42550 Eigenvalues --- 0.42988 0.43228 0.44599 0.45666 0.45817 Eigenvalues --- 0.46794 0.46873 0.47309 0.47451 0.47600 Eigenvalues --- 0.47800 0.48099 0.48253 0.49415 0.51713 Eigenvalues --- 0.52938 0.53525 0.54896 0.56374 0.58314 Eigenvalues --- 0.61095 0.65402 1.28107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.12586796D-04. DidBck=T Rises=T En-DIIS coefs: 0.47738 0.52262 Iteration 1 RMS(Cart)= 0.03556353 RMS(Int)= 0.00043654 Iteration 2 RMS(Cart)= 0.00074269 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30242 -0.00019 0.00080 -0.00170 -0.00090 3.30152 R2 3.24492 -0.00020 0.00076 -0.00164 -0.00087 3.24405 R3 2.55908 -0.00033 0.00079 -0.00169 -0.00090 2.55818 R4 2.52994 0.00048 -0.00128 0.00265 0.00137 2.53131 R5 2.65443 -0.00013 -0.00154 0.00262 0.00108 2.65552 R6 1.83720 0.00022 0.00001 0.00017 0.00018 1.83738 R7 2.55747 -0.00051 -0.00085 0.00111 0.00026 2.55773 R8 2.73640 0.00052 -0.00044 0.00139 0.00095 2.73735 R9 2.53585 0.00011 0.00122 -0.00209 -0.00087 2.53498 R10 2.44819 0.00025 -0.00106 0.00206 0.00100 2.44919 R11 2.60593 -0.00029 -0.00099 0.00150 0.00052 2.60645 R12 2.49829 0.00026 0.00041 -0.00055 -0.00014 2.49815 R13 2.49755 -0.00013 -0.00181 0.00314 0.00133 2.49888 R14 2.56066 -0.00031 -0.00092 0.00138 0.00046 2.56111 R15 2.19132 0.00006 -0.00027 0.00051 0.00024 2.19155 R16 2.94818 -0.00071 -0.00077 0.00019 -0.00058 2.94760 R17 2.92775 -0.00060 -0.00059 0.00008 -0.00051 2.92724 R18 2.90256 0.00013 -0.00013 0.00044 0.00031 2.90287 R19 2.89540 -0.00000 -0.00028 0.00049 0.00021 2.89561 R20 2.84816 -0.00029 -0.00071 0.00086 0.00015 2.84831 R21 2.06740 -0.00037 0.00051 -0.00138 -0.00088 2.06652 R22 2.06316 0.00005 0.00018 -0.00027 -0.00009 2.06308 R23 2.05792 0.00044 0.00040 -0.00013 0.00026 2.05818 R24 2.63260 0.00006 -0.00024 0.00050 0.00026 2.63287 R25 2.63618 0.00002 -0.00041 0.00076 0.00035 2.63653 R26 2.06039 0.00014 -0.00001 0.00019 0.00019 2.06057 R27 2.06472 -0.00004 0.00009 -0.00021 -0.00012 2.06459 R28 2.06455 0.00002 0.00012 -0.00019 -0.00007 2.06448 R29 2.61447 0.00013 -0.00005 0.00021 0.00016 2.61463 R30 2.62705 0.00013 -0.00015 0.00039 0.00024 2.62728 R31 2.04674 -0.00015 0.00009 -0.00035 -0.00026 2.04647 R32 2.58370 0.00016 0.00011 -0.00006 0.00005 2.58375 R33 2.78899 -0.00014 -0.00040 0.00053 0.00013 2.78912 R34 2.61985 -0.00017 -0.00003 -0.00012 -0.00015 2.61970 R35 2.04551 -0.00003 -0.00011 0.00016 0.00005 2.04556 R36 2.61799 -0.00014 -0.00008 -0.00000 -0.00008 2.61791 R37 2.04691 -0.00005 -0.00010 0.00011 0.00001 2.04692 R38 2.04179 -0.00007 0.00006 -0.00019 -0.00013 2.04166 R39 2.04061 -0.00005 -0.00017 0.00024 0.00007 2.04069 R40 2.64542 0.00004 -0.00068 0.00125 0.00057 2.64600 R41 2.64616 -0.00038 -0.00088 0.00120 0.00032 2.64647 R42 2.04154 -0.00011 -0.00021 0.00025 0.00003 2.04158 R43 2.61801 0.00016 0.00012 -0.00006 0.00006 2.61807 R44 2.04956 -0.00004 0.00033 -0.00065 -0.00032 2.04925 R45 2.61870 0.00019 0.00023 -0.00023 -0.00000 2.61870 R46 2.04757 0.00007 0.00038 -0.00059 -0.00021 2.04736 R47 2.64494 -0.00016 -0.00063 0.00097 0.00034 2.64528 R48 2.04867 -0.00004 0.00007 -0.00017 -0.00010 2.04857 R49 2.64379 -0.00005 -0.00040 0.00066 0.00026 2.64406 R50 2.04889 -0.00007 0.00003 -0.00014 -0.00011 2.04878 R51 2.71292 0.00009 0.00057 -0.00093 -0.00035 2.71257 A1 1.56036 -0.00008 -0.00100 0.00164 0.00064 1.56100 A2 1.87822 0.00004 -0.00020 0.00045 0.00025 1.87847 A3 2.09592 0.00042 -0.00027 0.00120 0.00093 2.09685 A4 1.91006 -0.00011 -0.00057 0.00073 0.00016 1.91022 A5 2.26985 -0.00031 0.00064 -0.00176 -0.00112 2.26874 A6 1.95504 -0.00027 0.00023 -0.00088 -0.00065 1.95439 A7 1.79247 -0.00047 -0.00155 0.00188 0.00033 1.79279 A8 1.79274 -0.00094 -0.00212 0.00197 -0.00016 1.79258 A9 1.87791 -0.00105 -0.00156 0.00014 -0.00142 1.87649 A10 1.90222 0.00052 -0.00040 0.00153 0.00112 1.90334 A11 1.92809 0.00072 0.00139 0.00107 0.00246 1.93055 A12 1.92483 0.00028 0.00005 -0.00054 -0.00048 1.92434 A13 1.90638 0.00098 0.00058 0.00196 0.00253 1.90891 A14 1.92394 -0.00143 -0.00008 -0.00405 -0.00413 1.91981 A15 1.94330 0.00004 -0.00111 0.00177 0.00067 1.94396 A16 1.95954 -0.00026 -0.00185 0.00196 0.00012 1.95965 A17 1.85520 0.00013 0.00082 -0.00038 0.00044 1.85564 A18 1.92514 0.00006 -0.00077 0.00092 0.00016 1.92530 A19 1.90150 0.00003 0.00235 -0.00322 -0.00086 1.90064 A20 1.87580 0.00001 0.00084 -0.00144 -0.00061 1.87519 A21 1.93349 -0.00018 0.00026 -0.00093 -0.00068 1.93281 A22 1.89624 0.00029 0.00116 0.00005 0.00121 1.89745 A23 1.88008 -0.00011 0.00012 -0.00184 -0.00173 1.87835 A24 1.89667 0.00012 -0.00137 0.00368 0.00231 1.89898 A25 1.94836 -0.00012 -0.00063 -0.00037 -0.00100 1.94736 A26 1.90827 0.00002 0.00055 -0.00064 -0.00009 1.90818 A27 2.14750 -0.00095 0.00057 -0.00274 -0.00218 2.14532 A28 2.10468 0.00100 -0.00048 0.00262 0.00213 2.10681 A29 2.03101 -0.00005 -0.00009 0.00012 0.00002 2.03103 A30 1.92125 0.00014 -0.00200 0.00395 0.00195 1.92320 A31 1.92891 0.00001 0.00011 -0.00017 -0.00006 1.92885 A32 1.91941 -0.00000 0.00054 -0.00096 -0.00042 1.91899 A33 1.90167 -0.00008 0.00055 -0.00121 -0.00066 1.90101 A34 1.89882 -0.00007 0.00031 -0.00075 -0.00044 1.89838 A35 1.89322 -0.00000 0.00054 -0.00096 -0.00042 1.89281 A36 1.98496 0.00021 0.00058 -0.00065 -0.00007 1.98490 A37 2.11551 -0.00029 0.00027 -0.00103 -0.00076 2.11476 A38 2.18269 0.00008 -0.00085 0.00166 0.00081 2.18350 A39 2.08208 -0.00017 0.00013 -0.00055 -0.00043 2.08165 A40 2.04180 0.00013 -0.00011 0.00041 0.00029 2.04209 A41 2.15931 0.00004 -0.00002 0.00013 0.00011 2.15942 A42 2.13227 -0.00004 -0.00007 0.00005 -0.00001 2.13225 A43 2.05572 0.00038 -0.00130 0.00336 0.00206 2.05778 A44 2.09518 -0.00034 0.00136 -0.00342 -0.00206 2.09312 A45 2.00261 0.00012 -0.00019 0.00054 0.00035 2.00296 A46 2.07197 -0.00024 -0.00156 0.00235 0.00079 2.07276 A47 2.20853 0.00012 0.00172 -0.00287 -0.00115 2.20739 A48 2.04732 -0.00006 0.00045 -0.00093 -0.00049 2.04683 A49 2.11252 0.00001 0.00019 -0.00032 -0.00013 2.11239 A50 2.12335 0.00005 -0.00063 0.00125 0.00062 2.12396 A51 2.06784 0.00002 0.00059 -0.00102 -0.00043 2.06740 A52 2.12133 -0.00007 0.00042 -0.00091 -0.00049 2.12083 A53 2.09402 0.00004 -0.00100 0.00193 0.00093 2.09495 A54 1.92746 0.00065 0.00170 -0.00178 -0.00007 1.92738 A55 2.14055 -0.00017 -0.00039 0.00050 0.00011 2.14066 A56 2.21517 -0.00048 -0.00131 0.00127 -0.00005 2.21513 A57 1.92177 0.00002 0.00037 -0.00064 -0.00027 1.92150 A58 2.11235 -0.00012 0.00030 -0.00086 -0.00056 2.11179 A59 2.24898 0.00010 -0.00067 0.00151 0.00084 2.24982 A60 2.06925 -0.00005 0.00030 -0.00062 -0.00032 2.06893 A61 2.08532 -0.00005 0.00054 -0.00104 -0.00050 2.08482 A62 2.12862 0.00010 -0.00085 0.00166 0.00081 2.12943 A63 2.12227 0.00025 0.00156 -0.00232 -0.00077 2.12151 A64 2.08298 -0.00020 -0.00145 0.00223 0.00079 2.08377 A65 2.07793 -0.00005 -0.00011 0.00009 -0.00002 2.07791 A66 2.00193 0.00087 0.00252 -0.00279 -0.00028 2.00166 A67 2.12445 -0.00041 -0.00095 0.00092 -0.00003 2.12442 A68 2.15678 -0.00046 -0.00156 0.00187 0.00031 2.15709 A69 2.10723 0.00002 0.00013 -0.00019 -0.00006 2.10717 A70 2.10087 0.00002 -0.00057 0.00110 0.00053 2.10140 A71 2.07501 -0.00005 0.00043 -0.00089 -0.00046 2.07455 A72 2.10595 0.00007 -0.00054 0.00107 0.00054 2.10649 A73 2.07521 -0.00001 -0.00149 0.00267 0.00118 2.07638 A74 2.10203 -0.00006 0.00202 -0.00374 -0.00172 2.10031 A75 2.08938 -0.00000 0.00067 -0.00119 -0.00052 2.08885 A76 2.10087 -0.00000 0.00082 -0.00149 -0.00067 2.10020 A77 2.09293 0.00001 -0.00150 0.00269 0.00119 2.09412 A78 2.09044 0.00001 0.00129 -0.00230 -0.00101 2.08942 A79 2.10048 -0.00002 0.00023 -0.00047 -0.00024 2.10024 A80 2.09227 0.00002 -0.00152 0.00277 0.00125 2.09352 A81 2.09542 -0.00004 -0.00146 0.00253 0.00108 2.09649 A82 2.09258 0.00004 0.00050 -0.00083 -0.00033 2.09225 A83 2.09519 0.00001 0.00096 -0.00170 -0.00075 2.09444 A84 3.14061 0.00000 -0.00020 0.00037 0.00017 3.14078 A85 3.14053 0.00002 0.00017 0.00025 0.00042 3.14095 D1 0.00659 0.00002 0.00020 0.00023 0.00043 0.00703 D2 -3.14043 0.00003 0.00384 -0.00580 -0.00196 3.14079 D3 -0.00438 -0.00006 -0.00108 0.00041 -0.00067 -0.00505 D4 3.12429 -0.00003 -0.00089 0.00069 -0.00020 3.12410 D5 -2.83064 0.00062 0.00893 -0.00567 0.00326 -2.82738 D6 -0.74343 0.00065 0.00787 -0.00538 0.00249 -0.74094 D7 1.37290 -0.00034 0.00838 -0.00874 -0.00035 1.37254 D8 3.03368 0.00003 0.00040 0.00028 0.00068 3.03436 D9 0.00940 0.00012 0.00197 -0.00092 0.00105 0.01045 D10 -1.04098 -0.00007 0.00191 -0.00155 0.00036 -1.04061 D11 1.04127 0.00014 0.00110 0.00244 0.00354 1.04481 D12 3.10666 0.00026 0.00245 0.00069 0.00313 3.10979 D13 1.95592 -0.00016 -0.00013 0.00018 0.00005 1.95597 D14 -2.24502 0.00006 -0.00094 0.00417 0.00323 -2.24179 D15 -0.17963 0.00017 0.00041 0.00242 0.00282 -0.17681 D16 -0.01556 -0.00014 -0.00209 0.00086 -0.00123 -0.01679 D17 3.12873 0.00000 -0.00228 0.00377 0.00149 3.13022 D18 -3.02446 -0.00010 -0.00023 -0.00078 -0.00101 -3.02547 D19 0.11983 0.00004 -0.00041 0.00213 0.00172 0.12154 D20 -0.00681 0.00003 0.00075 -0.00080 -0.00006 -0.00687 D21 3.14046 0.00002 -0.00306 0.00551 0.00245 -3.14027 D22 0.00336 -0.00008 -0.00165 0.00116 -0.00049 0.00287 D23 -3.12673 -0.00001 0.00006 -0.00008 -0.00002 -3.12676 D24 -0.00048 -0.00008 -0.00131 0.00075 -0.00056 -0.00104 D25 3.13461 -0.00004 -0.00110 0.00122 0.00012 3.13473 D26 0.01414 0.00008 0.00117 -0.00036 0.00082 0.01495 D27 -3.13030 -0.00007 0.00137 -0.00342 -0.00205 -3.13235 D28 -0.00847 -0.00000 0.00013 -0.00026 -0.00014 -0.00861 D29 3.13976 -0.00004 -0.00010 -0.00074 -0.00083 3.13893 D30 -0.92185 -0.00004 0.01710 -0.01328 0.00383 -0.91802 D31 1.24647 -0.00013 0.01387 -0.00924 0.00463 1.25110 D32 -2.99038 -0.00018 0.01438 -0.01015 0.00423 -2.98614 D33 -2.99461 -0.00020 0.01849 -0.01490 0.00359 -2.99102 D34 -0.82630 -0.00030 0.01526 -0.01086 0.00440 -0.82190 D35 1.22005 -0.00034 0.01576 -0.01177 0.00400 1.22404 D36 1.17162 0.00076 0.01819 -0.01080 0.00738 1.17901 D37 -2.94325 0.00067 0.01496 -0.00676 0.00819 -2.93505 D38 -0.89690 0.00062 0.01546 -0.00767 0.00779 -0.88911 D39 1.22038 0.00072 0.01029 0.00964 0.01993 1.24031 D40 -0.86160 0.00041 0.00958 0.00784 0.01741 -0.84419 D41 -2.96757 0.00039 0.01019 0.00643 0.01662 -2.95095 D42 -3.00494 -0.00008 0.00818 0.01041 0.01859 -2.98635 D43 1.19626 -0.00039 0.00747 0.00861 0.01607 1.21234 D44 -0.90971 -0.00041 0.00808 0.00720 0.01528 -0.89443 D45 -0.89848 0.00040 0.00888 0.00988 0.01876 -0.87971 D46 -2.98046 0.00008 0.00816 0.00808 0.01624 -2.96421 D47 1.19676 0.00006 0.00878 0.00667 0.01545 1.21221 D48 -3.09737 0.00044 0.02580 0.02656 0.05237 -3.04500 D49 0.04376 0.00020 0.02571 0.01922 0.04494 0.08870 D50 1.12351 0.00070 0.02653 0.02456 0.05109 1.17460 D51 -2.01855 0.00047 0.02644 0.01722 0.04366 -1.97489 D52 -0.99398 0.00062 0.02615 0.02653 0.05267 -0.94131 D53 2.14715 0.00039 0.02606 0.01919 0.04524 2.19239 D54 1.12160 -0.00018 -0.00302 0.00148 -0.00154 1.12006 D55 -0.97990 -0.00018 -0.00247 0.00054 -0.00194 -0.98184 D56 -3.06970 -0.00018 -0.00355 0.00244 -0.00111 -3.07081 D57 -1.06602 0.00009 0.00076 -0.00305 -0.00229 -1.06831 D58 3.11568 0.00009 0.00130 -0.00400 -0.00270 3.11298 D59 1.02588 0.00009 0.00022 -0.00209 -0.00187 1.02401 D60 -3.12106 0.00003 -0.00122 0.00009 -0.00113 -3.12219 D61 1.06063 0.00003 -0.00068 -0.00086 -0.00154 1.05909 D62 -1.02917 0.00003 -0.00176 0.00105 -0.00071 -1.02988 D63 1.92800 0.00002 -0.00250 0.00415 0.00165 1.92965 D64 -1.21967 0.00003 0.00157 -0.00261 -0.00103 -1.22070 D65 -2.17682 -0.00008 -0.00588 0.00861 0.00273 -2.17410 D66 0.95869 -0.00006 -0.00181 0.00185 0.00004 0.95874 D67 -0.10601 -0.00000 -0.00298 0.00440 0.00142 -0.10459 D68 3.02951 0.00001 0.00109 -0.00236 -0.00127 3.02824 D69 -0.00235 0.00023 0.00189 -0.00045 0.00144 -0.00091 D70 3.13542 -0.00010 0.00029 -0.00392 -0.00361 3.13181 D71 3.13970 0.00045 0.00197 0.00660 0.00857 -3.13492 D72 -0.00573 0.00013 0.00038 0.00314 0.00352 -0.00221 D73 -3.13756 0.00009 -0.00040 0.00389 0.00351 -3.13406 D74 0.00974 0.00027 0.00112 0.00494 0.00608 0.01581 D75 0.00359 -0.00013 -0.00048 -0.00298 -0.00346 0.00014 D76 -3.13229 0.00005 0.00104 -0.00193 -0.00089 -3.13318 D77 3.14144 -0.00037 -0.00175 -0.00448 -0.00623 3.13521 D78 0.00103 -0.00029 -0.00135 -0.00355 -0.00490 -0.00387 D79 0.00359 -0.00005 -0.00019 -0.00109 -0.00128 0.00231 D80 -3.13682 0.00003 0.00021 -0.00016 0.00005 -3.13677 D81 0.00044 0.00005 0.00040 0.00084 0.00124 0.00168 D82 3.14115 0.00008 0.00031 0.00144 0.00175 -3.14029 D83 3.13620 -0.00013 -0.00117 -0.00021 -0.00137 3.13483 D84 -0.00628 -0.00010 -0.00125 0.00039 -0.00086 -0.00714 D85 0.00165 0.00009 0.00176 -0.00096 0.00080 0.00245 D86 -3.12573 0.00007 0.00154 -0.00125 0.00029 -3.12544 D87 3.13069 0.00002 -0.00013 0.00044 0.00031 3.13100 D88 0.00331 -0.00001 -0.00036 0.00015 -0.00020 0.00311 D89 -2.94113 -0.00002 -0.00172 0.00283 0.00111 -2.94002 D90 0.20324 -0.00003 -0.00199 0.00284 0.00086 0.20409 D91 0.21346 0.00006 0.00023 0.00140 0.00162 0.21508 D92 -2.92536 0.00004 -0.00004 0.00141 0.00137 -2.92399 D93 -3.14158 0.00000 -0.00029 0.00062 0.00033 -3.14125 D94 0.00086 -0.00004 0.00009 -0.00127 -0.00118 -0.00032 D95 -0.00117 -0.00007 -0.00070 -0.00032 -0.00102 -0.00219 D96 3.14126 -0.00012 -0.00032 -0.00221 -0.00252 3.13874 D97 3.13966 -0.00000 0.00019 -0.00052 -0.00033 3.13933 D98 -0.00278 0.00004 -0.00019 0.00138 0.00119 -0.00159 D99 -0.00106 -0.00003 0.00027 -0.00110 -0.00083 -0.00189 D100 3.13968 0.00001 -0.00011 0.00080 0.00069 3.14037 D101 -3.12937 -0.00002 0.00015 -0.00064 -0.00049 -3.12986 D102 0.02578 -0.00001 0.00093 -0.00187 -0.00094 0.02484 D103 0.00946 0.00000 0.00041 -0.00065 -0.00024 0.00922 D104 -3.11858 0.00001 0.00119 -0.00188 -0.00069 -3.11927 D105 3.13115 0.00002 -0.00032 0.00093 0.00061 3.13177 D106 -0.00880 0.00001 -0.00103 0.00215 0.00112 -0.00768 D107 -0.00774 -0.00000 -0.00058 0.00095 0.00037 -0.00737 D108 3.13550 -0.00000 -0.00129 0.00216 0.00088 3.13637 D109 -0.00461 -0.00000 0.00003 -0.00013 -0.00010 -0.00471 D110 -3.13999 0.00001 0.00032 -0.00044 -0.00011 -3.14011 D111 3.12362 -0.00001 -0.00075 0.00110 0.00036 3.12398 D112 -0.01176 -0.00000 -0.00046 0.00080 0.00034 -0.01142 D113 0.00121 0.00000 0.00030 -0.00047 -0.00016 0.00104 D114 -3.13840 -0.00001 -0.00015 0.00011 -0.00004 -3.13844 D115 3.14113 0.00001 0.00102 -0.00170 -0.00067 3.14046 D116 0.00153 -0.00001 0.00057 -0.00112 -0.00055 0.00098 D117 -0.00206 0.00000 -0.00031 0.00062 0.00031 -0.00175 D118 -3.14108 0.00002 0.00019 -0.00000 0.00019 -3.14090 D119 3.13335 -0.00001 -0.00059 0.00091 0.00031 3.13367 D120 -0.00567 0.00001 -0.00009 0.00029 0.00019 -0.00548 D121 0.00375 -0.00000 0.00014 -0.00032 -0.00018 0.00357 D122 -3.14042 -0.00002 -0.00035 0.00030 -0.00005 -3.14047 D123 -3.13983 0.00001 0.00059 -0.00089 -0.00030 -3.14013 D124 -0.00080 -0.00000 0.00009 -0.00027 -0.00018 -0.00098 Item Value Threshold Converged? Maximum Force 0.001430 0.000002 NO RMS Force 0.000283 0.000001 NO Maximum Displacement 0.235466 0.000006 NO RMS Displacement 0.035663 0.000004 NO Predicted change in Energy=-1.081293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762235 -1.708536 2.596989 2 9 0 -3.557638 -0.932988 1.775505 3 9 0 -6.986032 -0.948069 -1.405508 4 8 0 -0.808275 0.239777 -1.265103 5 7 0 -2.122901 2.013991 0.712240 6 7 0 1.555813 -1.057043 0.251770 7 7 0 -1.851995 2.735318 -0.400520 8 7 0 -3.677966 3.551194 0.639249 9 7 0 8.627420 0.994488 -1.676216 10 6 0 -1.509058 -0.219630 -0.137031 11 6 0 -0.877651 -1.582008 0.285154 12 6 0 -1.362980 0.816156 1.005468 13 6 0 -2.994001 -0.427837 -0.470640 14 6 0 -0.815817 -2.558380 -0.894166 15 6 0 0.489539 -1.413089 0.896791 16 6 0 -3.944562 -0.771152 0.488381 17 6 0 -3.460215 -0.268387 -1.775926 18 6 0 2.659282 -0.988635 1.076434 19 6 0 -5.287504 -0.951766 0.208658 20 6 0 -4.798720 -0.440629 -2.110092 21 6 0 -3.218539 2.507395 1.308589 22 6 0 2.417557 -1.306602 2.384054 23 6 0 -5.691248 -0.779770 -1.106334 24 6 0 3.953560 -0.577627 0.498233 25 6 0 -2.811784 3.644378 -0.398941 26 6 0 5.150974 -0.714404 1.211013 27 6 0 3.988445 -0.034880 -0.792300 28 6 0 6.354776 -0.310188 0.657058 29 6 0 5.187210 0.370701 -1.356910 30 6 0 6.376126 0.235978 -0.631641 31 6 0 7.621156 0.655370 -1.209977 32 1 0 -1.532301 -1.998431 1.055797 33 1 0 -0.309482 1.085031 1.104115 34 1 0 -1.724333 0.420282 1.953590 35 1 0 -0.151759 -2.172229 -1.668054 36 1 0 -1.810311 -2.705650 -1.321867 37 1 0 -0.437542 -3.526322 -0.557276 38 1 0 -0.990215 1.190394 -1.357794 39 1 0 -2.740897 -0.009287 -2.542883 40 1 0 -5.989746 -1.214247 0.989482 41 1 0 -5.148980 -0.315313 -3.127394 42 1 0 -3.631298 2.083175 2.212429 43 1 0 3.103674 -1.315281 3.217911 44 1 0 -2.881375 4.398271 -1.169635 45 1 0 5.151914 -1.150948 2.203677 46 1 0 3.061726 0.065778 -1.344433 47 1 0 7.278190 -0.420352 1.214151 48 1 0 5.207125 0.792819 -2.355327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465155 0.000000 3 F 8.754081 4.676854 0.000000 4 O 4.601975 4.263762 6.292485 0.000000 5 N 5.072819 3.445822 6.075253 2.964113 0.000000 6 N 2.560130 5.337091 8.701814 3.093793 4.814169 7 N 5.963815 4.593557 6.398099 2.839820 1.353491 8 N 7.156318 4.627466 5.947075 4.777778 2.187817 9 N 9.350282 12.810355 15.736159 9.474753 11.059544 10 C 3.853631 2.891946 5.668942 1.405239 2.467211 11 C 2.837220 3.134439 6.369658 2.393117 3.829395 12 C 3.663816 2.910152 6.367418 2.407364 1.448541 13 C 5.015959 2.370239 4.132908 2.419562 2.849657 14 C 3.924366 4.157719 6.397353 2.822646 5.019521 15 C 1.747091 4.169207 7.835879 3.014974 4.313211 16 C 5.242028 1.353732 3.587291 3.732691 3.335504 17 C 6.247039 3.614395 3.609787 2.748082 3.631615 18 C 2.535573 6.256348 9.959607 4.360704 5.658416 19 C 6.547989 2.334052 2.343191 4.863664 4.366236 20 C 7.395161 4.108596 2.353353 4.135288 4.598991 21 C 5.939748 3.488442 5.787966 4.192297 1.341455 22 C 1.716678 6.017714 10.144793 5.110149 5.868310 23 C 7.498310 3.588978 1.339513 4.990803 4.883177 24 C 3.983502 7.627306 11.110182 5.143207 6.609513 25 C 7.099500 5.122186 6.287137 4.044205 2.089843 26 C 4.708531 8.729625 12.418039 6.523362 7.784740 27 C 4.969592 8.021446 11.029465 4.827785 6.618918 28 C 6.082370 9.994737 13.514372 7.436832 8.790669 29 C 6.287842 9.379979 12.244564 5.997617 7.772999 30 C 6.761728 10.287882 13.436820 7.212275 8.786400 31 C 8.193036 11.679102 14.696231 8.439850 10.024342 32 H 2.779246 2.398988 6.074905 3.304597 4.070181 33 H 3.343840 3.882484 7.416739 2.564457 2.074855 34 H 3.335992 2.285620 6.390728 3.351377 2.059057 35 H 4.386456 4.999383 6.948006 2.532026 5.203426 36 H 4.792668 3.973562 5.466642 3.111726 5.148817 37 H 3.833171 4.679984 7.088696 3.849930 5.928506 38 H 5.207224 4.573617 6.365935 0.972299 2.499266 39 H 6.448075 4.490966 4.494008 2.330190 3.882190 40 H 6.958279 2.571398 2.607569 5.834808 5.044887 41 H 8.345783 5.191561 2.596157 4.755835 5.415311 42 H 5.816191 3.048534 5.790695 4.843635 2.128523 43 H 2.454085 6.826402 11.104640 6.149713 6.684275 44 H 8.047139 6.128092 6.744420 4.647573 3.130739 45 H 4.442396 8.722794 12.664798 7.034941 8.072432 46 H 4.895984 7.385630 10.098963 3.874722 5.908113 47 H 6.784492 10.862462 14.512379 8.483713 9.724118 48 H 7.109097 9.841913 12.353377 6.138361 8.039310 6 7 8 9 10 6 N 0.000000 7 N 5.140101 0.000000 8 N 6.984155 2.254095 0.000000 9 N 7.611408 10.699347 12.779697 0.000000 10 C 3.200916 2.986428 4.418810 10.324309 0.000000 11 C 2.489669 4.478705 5.858064 10.041498 1.559804 12 C 3.549125 2.428810 3.601903 10.345595 1.549030 13 C 4.649579 3.363724 4.187164 11.770041 1.536132 14 C 3.031800 5.416695 6.918826 10.119743 2.554132 15 C 1.296056 4.937112 6.486797 8.868026 2.547062 16 C 5.512881 4.179033 4.333187 12.878576 2.574296 17 C 5.467547 3.674283 4.524343 12.153836 2.548601 18 C 1.379273 6.033310 7.807809 6.865023 4.408959 19 C 6.844262 5.076259 4.801319 14.176239 3.864217 20 C 6.807234 4.657516 4.974898 13.509590 3.842354 21 C 6.051159 2.200101 1.322348 12.309537 3.528286 22 C 2.313335 6.505386 7.987360 7.768089 4.791209 23 C 7.378430 5.252988 5.085039 14.439426 4.329437 24 C 2.457595 6.744467 8.677974 5.389318 5.511072 25 C 6.450015 1.321964 1.355283 11.811382 4.086105 26 C 3.736673 7.971147 9.822037 4.831364 6.813079 27 C 2.837710 6.475973 8.583887 4.833321 5.539499 28 C 4.873612 8.817294 10.750186 3.508740 7.904345 29 C 4.220586 7.487089 9.627644 3.510856 6.832028 30 C 5.068307 8.602447 10.662579 2.595149 7.913808 31 C 6.469733 9.732523 11.809978 1.159719 9.234590 32 H 3.327029 4.963008 5.964539 10.938071 2.141848 33 H 2.965518 2.714170 4.200564 9.359843 2.163692 34 H 3.979703 3.304168 3.917497 10.984717 2.196935 35 H 2.800923 5.346164 7.107415 9.332854 2.828239 36 H 4.065100 5.518582 6.817786 11.079839 2.770359 37 H 3.274960 6.421323 7.875484 10.191334 3.501281 38 H 3.758181 2.011425 4.097019 9.624899 1.935879 39 H 5.231596 3.593428 4.866322 11.445405 2.711051 40 H 7.583166 5.886609 5.308147 15.021518 4.725978 41 H 7.544744 5.254741 5.594761 13.914406 4.711736 42 H 6.372697 3.227803 2.152244 12.906702 3.914942 43 H 3.355675 7.352486 8.736287 7.733000 5.808045 44 H 7.174223 2.101565 2.150386 12.012274 4.926920 45 H 4.092762 8.422567 10.125430 5.633437 7.121433 46 H 2.465028 5.671161 7.842611 5.652392 4.736174 47 H 5.837564 9.794166 11.667949 3.489472 8.892790 48 H 4.852939 7.577978 9.773482 3.492890 7.145139 11 12 13 14 15 11 C 0.000000 12 C 2.550606 0.000000 13 C 2.526317 2.527181 0.000000 14 C 1.532293 3.910945 3.076211 0.000000 15 C 1.507263 2.900547 3.869838 2.494629 0.000000 16 C 3.178795 3.074328 1.393253 3.859361 4.498905 17 C 3.555741 3.648394 1.395189 3.607549 4.904520 18 C 3.672616 4.409183 5.887915 4.292281 2.218156 19 C 4.455318 4.377481 2.448693 4.877849 5.836144 20 C 4.734420 4.805260 2.438232 4.671922 6.160576 21 C 4.821866 2.528887 3.439717 6.023892 5.411988 22 C 3.916583 4.549622 6.181138 4.771623 2.437323 23 C 5.074500 5.073519 2.793404 5.194064 6.528073 24 C 4.939107 5.519558 7.016392 5.348749 3.585566 25 C 5.614621 3.474225 4.076920 6.534780 6.177025 26 C 6.160704 6.694510 8.321700 6.590495 4.723967 27 C 5.218564 5.709114 7.000889 5.427649 4.122479 28 C 7.352812 7.807291 9.417281 7.673205 5.972844 29 C 6.579665 6.977410 8.267730 6.695520 5.507194 30 C 7.534114 7.931614 9.394992 7.720195 6.301383 31 C 8.914651 9.254661 10.695865 9.033850 7.718611 32 H 1.093556 2.820125 2.633124 2.151569 2.110864 33 H 2.847211 1.091733 3.460529 4.186161 2.630974 34 H 2.740386 1.089141 2.865004 4.219898 3.062565 35 H 2.165711 4.188702 3.543310 1.090407 2.750634 36 H 2.171392 4.244963 2.704467 1.092536 3.447096 37 H 2.164195 4.706987 4.017910 1.092474 2.727552 38 H 3.224618 2.421572 2.724128 3.781358 3.748459 39 H 3.734024 3.894972 2.129188 3.594729 4.923184 40 H 5.173475 5.052698 3.424162 5.667836 6.482999 41 H 5.611974 5.717916 3.422709 5.366093 7.013706 42 H 4.972979 2.864848 3.729635 6.254750 5.562020 43 H 4.952086 5.421156 7.181547 5.815229 3.497266 44 H 6.472640 4.457370 4.877766 7.262053 7.028875 45 H 6.342097 6.910068 8.604115 6.869593 4.849165 46 H 4.570497 5.065878 6.138322 4.703646 3.718370 47 H 8.290369 8.731685 10.409443 8.633025 6.868189 48 H 7.045313 7.379822 8.502971 7.045662 6.139862 16 17 18 19 20 16 C 0.000000 17 C 2.369484 0.000000 18 C 6.633541 6.789916 0.000000 19 C 1.383603 2.782905 7.994110 0.000000 20 C 2.755157 1.390298 8.128717 2.424205 0.000000 21 C 3.456692 4.156634 6.842872 4.178068 4.782801 22 C 6.660094 7.275406 1.367261 8.014126 8.545285 23 C 2.365185 2.384822 8.633623 1.386288 1.385336 24 C 7.900499 7.760895 1.475941 9.253166 9.133703 25 C 4.644075 4.198366 7.319433 5.255749 4.854197 26 C 9.124374 9.125421 2.510348 10.489179 10.492906 27 C 8.069377 7.516953 2.483645 9.374744 8.894688 28 C 10.311029 10.112132 3.780588 11.668563 11.492371 29 C 9.386064 8.681128 3.762896 10.673310 10.047106 30 C 10.430023 9.915512 4.269910 11.754025 11.292511 31 C 11.776469 11.134200 5.705316 13.085446 12.500589 32 H 2.765354 3.837781 4.311551 3.989324 4.808232 33 H 4.127754 4.478112 3.621383 5.452621 5.728177 34 H 2.914750 4.170952 4.687273 4.198034 5.167836 35 H 4.582422 3.818656 4.103056 5.602450 4.978762 36 H 3.402104 2.978020 5.355115 4.184433 3.831736 37 H 4.580781 4.608232 4.324255 5.544107 5.563507 38 H 3.998024 2.898927 4.898209 5.050674 4.210807 39 H 3.349301 1.082947 6.574231 3.865805 2.146625 40 H 2.151793 3.865316 8.652407 1.082464 3.409456 41 H 3.838260 2.163468 8.893508 3.399044 1.083185 42 H 3.349277 4.633150 7.092100 3.996121 5.139712 43 H 7.577866 8.313786 2.211358 8.921862 9.570813 44 H 5.531937 4.741344 8.047513 6.025948 5.289199 45 H 9.264576 9.528112 2.740481 10.630203 10.868682 46 H 7.290249 6.544736 2.671020 8.553193 7.913866 47 H 11.251666 11.147960 4.655774 12.617055 12.526083 48 H 9.710101 8.751265 4.630558 10.943255 10.084565 21 22 23 24 25 21 C 0.000000 22 C 6.889759 0.000000 23 C 4.769864 8.843816 0.000000 24 C 7.849398 2.539100 9.779459 0.000000 25 C 2.091372 7.720316 5.325863 8.024969 0.000000 26 C 8.968738 3.032869 11.087297 1.400201 9.219352 27 C 7.925750 3.764863 9.713390 1.400453 7.741756 28 C 10.000581 4.413281 12.183463 2.421278 10.038902 29 C 9.073421 4.947640 10.941994 2.421317 8.695894 30 C 10.048952 5.210014 12.119349 2.794172 9.802502 31 C 11.281496 6.621468 13.389940 4.229601 10.882931 32 H 4.817652 4.224248 4.843221 5.694228 5.966124 33 H 3.244617 3.846413 6.109580 4.615740 3.882132 34 H 2.646643 4.508068 5.151667 5.945785 4.136635 35 H 6.337541 4.875477 5.739374 4.908075 6.520683 36 H 6.006516 5.793622 4.337873 6.408078 6.494428 37 H 6.900807 4.661563 5.953692 5.393577 7.555200 38 H 3.716116 5.643520 5.103381 5.568810 3.203054 39 H 4.625545 7.250337 3.370741 7.374765 4.236836 40 H 4.651026 8.522682 2.161091 9.975768 5.969372 41 H 5.601091 9.413352 2.143469 9.801541 5.346596 42 H 1.080398 6.936042 4.842937 8.218783 3.150906 43 H 7.630776 1.079884 9.815118 2.943312 8.524816 44 H 3.135393 8.558795 5.891648 8.617290 1.080355 45 H 9.178733 2.744717 11.343197 2.161779 9.653458 46 H 7.241667 4.024922 8.796943 2.145870 6.942510 47 H 10.897796 5.077388 13.180295 3.404474 10.996894 48 H 9.346436 5.886509 11.081857 3.404755 8.732797 26 27 28 29 30 26 C 0.000000 27 C 2.413812 0.000000 28 C 1.385423 2.788540 0.000000 29 C 2.788009 1.385755 2.425467 0.000000 30 C 2.408235 2.408360 1.399821 1.399174 0.000000 31 C 3.720117 3.721221 2.453944 2.454937 1.435430 32 H 6.807274 6.144073 8.075589 7.522352 8.389473 33 H 5.750302 4.829365 6.823404 6.064696 6.959246 34 H 7.007766 6.354756 8.215022 7.663635 8.504989 35 H 6.207517 4.740939 7.156001 5.921816 7.034693 36 H 7.670726 6.406172 8.736306 7.643983 8.726245 37 H 6.501172 5.642231 7.612733 6.889415 7.783734 38 H 6.923960 5.158307 7.762749 6.231571 7.463323 39 H 8.767585 6.953362 9.646835 8.025323 9.318429 40 H 11.154128 10.204409 12.382046 11.530047 12.555716 41 H 11.183474 9.435245 12.110264 10.509142 11.805117 42 H 9.271331 8.460203 10.386002 9.666376 10.566428 43 H 2.929186 4.301633 4.258855 5.302136 5.285300 44 H 9.814558 8.184720 10.526770 9.019892 10.164421 45 H 1.084414 3.402227 2.132085 3.872266 3.385453 46 H 3.391747 1.083417 3.871886 2.147282 3.394450 47 H 2.147446 3.872578 1.084058 3.407098 2.156719 48 H 3.872164 2.147864 3.407080 1.084166 2.155859 31 32 33 34 35 31 C 0.000000 32 H 9.796028 0.000000 33 H 8.272524 3.317432 0.000000 34 H 9.869225 2.587099 1.779129 0.000000 35 H 8.283922 3.058671 4.280133 4.723390 0.000000 36 H 10.013069 2.496144 4.744169 4.528516 1.776282 37 H 9.102482 2.476883 4.903182 4.851388 1.774561 38 H 8.629242 4.035825 2.556461 3.478112 3.479440 39 H 10.468551 4.285779 4.517732 4.629925 3.485295 40 H 13.913654 4.526385 6.129047 4.668505 6.485547 41 H 12.949714 5.780341 6.579313 6.171361 5.527208 42 H 11.847751 4.733190 3.641306 2.543369 6.728581 43 H 6.625504 5.160785 4.677528 5.283970 5.933369 44 H 11.149623 6.905820 4.770968 5.188225 7.132370 45 H 4.583991 6.834806 6.002956 7.057909 6.645470 46 H 4.599359 5.579170 4.289441 5.823142 3.929363 47 H 2.674172 8.952104 7.736347 9.071872 8.159677 48 H 2.675494 8.052745 6.518135 8.170108 6.162913 36 37 38 39 40 36 H 0.000000 37 H 1.772738 0.000000 38 H 3.981583 4.815982 0.000000 39 H 3.102780 4.649475 2.430753 0.000000 40 H 5.003428 6.210083 6.023896 4.948188 0.000000 41 H 4.485571 6.254098 4.763818 2.496832 4.296934 42 H 6.224153 7.024087 4.529775 5.271072 4.234486 43 H 6.833006 5.628584 6.631396 8.309717 9.363034 44 H 7.185823 8.315437 3.728588 4.618670 6.769352 45 H 7.957332 6.671377 7.476075 9.280608 11.207804 46 H 5.605182 5.076187 4.205135 5.925567 9.434764 47 H 9.708493 8.503971 8.807719 10.708239 13.293566 48 H 7.908966 7.331455 6.289687 7.990595 11.856896 41 42 43 44 45 41 H 0.000000 42 H 6.047297 0.000000 43 H 10.457970 7.610542 0.000000 44 H 5.585045 4.166583 9.365685 0.000000 45 H 11.628715 9.359724 2.291498 10.329898 0.000000 46 H 8.410699 7.843323 4.766977 7.356731 4.293995 47 H 13.164141 11.237488 4.716199 11.494274 2.456417 48 H 10.443800 10.032304 6.318985 8.934706 4.956389 46 47 48 46 H 0.000000 47 H 4.955930 0.000000 48 H 2.480571 4.301426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2838351 0.0626958 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.9758932222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.9336908021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.002190 0.007331 0.002924 Rot= 1.000000 -0.000305 -0.000068 0.000382 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3028 1914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1328 232. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98753971 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000206225 -0.000048745 0.000060903 2 9 -0.000189711 -0.000412698 0.000150164 3 9 0.000053312 -0.000032392 0.000034484 4 8 -0.000080091 -0.000183184 0.000196209 5 7 0.000449666 0.000609302 -0.000495826 6 7 0.000239751 0.000205416 0.000096196 7 7 0.000660627 -0.000776730 -0.000389507 8 7 -0.000564969 0.000274328 0.000361409 9 7 -0.000196544 -0.000061781 0.000094622 10 6 -0.000038230 -0.000030660 0.000121446 11 6 -0.000040779 0.000462708 -0.000450367 12 6 0.000350688 0.000104681 -0.000035215 13 6 -0.000055543 0.000208894 -0.000315152 14 6 0.000080273 0.000089217 0.000069599 15 6 0.000356315 0.000103656 -0.000002702 16 6 -0.000003946 -0.000049890 -0.000215798 17 6 0.000206474 -0.000214903 0.000305174 18 6 -0.000229353 -0.000115540 -0.000441805 19 6 -0.000094623 -0.000006786 -0.000121179 20 6 -0.000123735 -0.000081315 0.000131214 21 6 -0.000017505 0.000880645 -0.000914908 22 6 -0.000125497 0.000022485 0.000088445 23 6 -0.000009631 0.000080865 -0.000024515 24 6 -0.000052003 0.000104746 -0.000207471 25 6 -0.000182371 -0.001017691 0.001409514 26 6 -0.000190617 0.000090486 -0.000279371 27 6 -0.000175359 -0.000237922 0.000537828 28 6 -0.000172659 0.000129923 -0.000333923 29 6 0.000236574 -0.000082528 0.000350306 30 6 0.000039777 -0.000025909 0.000103390 31 6 0.000445972 0.000119602 -0.000198186 32 1 -0.000319655 -0.000057925 0.000220669 33 1 0.000095187 -0.000060985 -0.000105490 34 1 0.000171125 0.000077766 -0.000098103 35 1 0.000043890 0.000102199 0.000025824 36 1 -0.000029795 0.000005271 0.000014785 37 1 0.000071946 -0.000042591 -0.000014627 38 1 -0.000251747 -0.000172069 0.000181341 39 1 0.000208933 0.000082703 0.000037364 40 1 0.000013496 0.000025469 -0.000064023 41 1 0.000000742 0.000001691 0.000084028 42 1 -0.000128280 0.000068524 -0.000078508 43 1 -0.000100387 0.000043347 -0.000031325 44 1 -0.000028090 -0.000057235 0.000135347 45 1 -0.000028534 -0.000066293 0.000035550 46 1 -0.000225093 -0.000085229 0.000030258 47 1 0.000051380 0.000046089 -0.000112880 48 1 0.000084842 -0.000019012 0.000054816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409514 RMS 0.000275646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162646 RMS 0.000262793 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= -5.09D-05 DEPred=-1.08D-04 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.32D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00235 0.00269 0.00345 0.00680 0.00689 Eigenvalues --- 0.01051 0.01088 0.01242 0.01433 0.01610 Eigenvalues --- 0.01610 0.01687 0.01700 0.01739 0.01791 Eigenvalues --- 0.01999 0.02095 0.02105 0.02154 0.02160 Eigenvalues --- 0.02179 0.02189 0.02191 0.02202 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02291 0.02382 0.02473 Eigenvalues --- 0.02507 0.02559 0.02573 0.03784 0.04578 Eigenvalues --- 0.04799 0.05368 0.05409 0.05620 0.05683 Eigenvalues --- 0.05834 0.06413 0.07062 0.09175 0.12631 Eigenvalues --- 0.13945 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16143 0.16827 Eigenvalues --- 0.16983 0.18242 0.19629 0.21531 0.22004 Eigenvalues --- 0.22280 0.22531 0.23307 0.23631 0.23843 Eigenvalues --- 0.23890 0.24444 0.24630 0.24680 0.24836 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26036 0.27079 0.28366 0.28870 0.29202 Eigenvalues --- 0.29838 0.30823 0.32105 0.32749 0.34433 Eigenvalues --- 0.34501 0.34517 0.34594 0.34780 0.35108 Eigenvalues --- 0.35189 0.35380 0.35481 0.35492 0.35566 Eigenvalues --- 0.35631 0.35686 0.35734 0.35928 0.36010 Eigenvalues --- 0.36079 0.38408 0.40162 0.41945 0.42519 Eigenvalues --- 0.42936 0.43174 0.44707 0.45701 0.46061 Eigenvalues --- 0.46796 0.47050 0.47214 0.47469 0.47783 Eigenvalues --- 0.47849 0.48238 0.48436 0.49812 0.51880 Eigenvalues --- 0.52971 0.53135 0.55187 0.55988 0.59662 Eigenvalues --- 0.61306 0.65170 1.28081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.64694240D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.21209 0.29124 0.49668 Iteration 1 RMS(Cart)= 0.02239841 RMS(Int)= 0.00007390 Iteration 2 RMS(Cart)= 0.00015794 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30152 -0.00009 0.00147 -0.00178 -0.00031 3.30121 R2 3.24405 -0.00002 0.00141 -0.00159 -0.00018 3.24388 R3 2.55818 0.00014 0.00146 -0.00153 -0.00007 2.55812 R4 2.53131 -0.00006 -0.00230 0.00252 0.00023 2.53154 R5 2.65552 -0.00058 -0.00232 0.00187 -0.00045 2.65507 R6 1.83738 -0.00014 -0.00014 0.00008 -0.00006 1.83732 R7 2.55773 -0.00092 -0.00101 0.00024 -0.00077 2.55695 R8 2.73735 -0.00012 -0.00116 0.00128 0.00011 2.73746 R9 2.53498 0.00044 0.00185 -0.00160 0.00025 2.53523 R10 2.44919 -0.00023 -0.00179 0.00180 0.00001 2.44920 R11 2.60645 -0.00059 -0.00134 0.00081 -0.00053 2.60592 R12 2.49815 0.00026 0.00050 -0.00029 0.00021 2.49836 R13 2.49888 -0.00090 -0.00277 0.00227 -0.00050 2.49838 R14 2.56111 -0.00034 -0.00123 0.00095 -0.00028 2.56083 R15 2.19155 -0.00023 -0.00044 0.00040 -0.00004 2.19151 R16 2.94760 -0.00085 -0.00027 -0.00146 -0.00174 2.94587 R17 2.92724 -0.00002 -0.00016 -0.00013 -0.00028 2.92696 R18 2.90287 0.00005 -0.00037 0.00053 0.00016 2.90303 R19 2.89561 -0.00017 -0.00044 0.00020 -0.00023 2.89538 R20 2.84831 -0.00027 -0.00080 0.00036 -0.00043 2.84788 R21 2.06652 0.00037 0.00117 -0.00090 0.00027 2.06680 R22 2.06308 0.00007 0.00024 -0.00016 0.00009 2.06316 R23 2.05818 -0.00017 0.00017 -0.00025 -0.00008 2.05809 R24 2.63287 0.00030 -0.00044 0.00079 0.00035 2.63322 R25 2.63653 -0.00046 -0.00067 0.00027 -0.00040 2.63613 R26 2.06057 0.00004 -0.00015 0.00027 0.00012 2.06069 R27 2.06459 0.00002 0.00018 -0.00018 -0.00000 2.06459 R28 2.06448 0.00006 0.00017 -0.00010 0.00007 2.06455 R29 2.61463 0.00009 -0.00018 0.00032 0.00015 2.61478 R30 2.62728 0.00005 -0.00033 0.00043 0.00010 2.62738 R31 2.04647 0.00013 0.00029 -0.00019 0.00010 2.04657 R32 2.58375 0.00019 0.00007 0.00014 0.00021 2.58396 R33 2.78912 -0.00022 -0.00048 0.00019 -0.00029 2.78883 R34 2.61970 -0.00021 0.00009 -0.00034 -0.00025 2.61946 R35 2.04556 -0.00006 -0.00015 0.00007 -0.00008 2.04548 R36 2.61791 -0.00021 -0.00001 -0.00024 -0.00025 2.61766 R37 2.04692 -0.00008 -0.00010 -0.00001 -0.00011 2.04681 R38 2.04166 -0.00005 0.00016 -0.00025 -0.00009 2.04156 R39 2.04069 -0.00009 -0.00022 0.00011 -0.00011 2.04058 R40 2.64600 -0.00022 -0.00109 0.00097 -0.00013 2.64587 R41 2.64647 -0.00066 -0.00109 0.00041 -0.00068 2.64579 R42 2.04158 -0.00013 -0.00023 0.00004 -0.00019 2.04139 R43 2.61807 0.00019 0.00006 0.00015 0.00021 2.61828 R44 2.04925 0.00006 0.00056 -0.00054 0.00002 2.04927 R45 2.61870 0.00029 0.00022 0.00008 0.00030 2.61900 R46 2.04736 0.00017 0.00052 -0.00032 0.00020 2.04756 R47 2.64528 -0.00039 -0.00086 0.00051 -0.00036 2.64492 R48 2.04857 -0.00002 0.00015 -0.00019 -0.00005 2.04853 R49 2.64406 -0.00020 -0.00059 0.00042 -0.00017 2.64389 R50 2.04878 -0.00006 0.00012 -0.00022 -0.00010 2.04867 R51 2.71257 0.00027 0.00082 -0.00055 0.00028 2.71285 A1 1.56100 -0.00030 -0.00145 0.00106 -0.00039 1.56061 A2 1.87847 -0.00055 -0.00039 -0.00112 -0.00150 1.87697 A3 2.09685 -0.00039 -0.00099 0.00047 -0.00052 2.09633 A4 1.91022 0.00018 -0.00067 0.00092 0.00025 1.91047 A5 2.26874 0.00021 0.00149 -0.00144 0.00005 2.26878 A6 1.95439 -0.00013 0.00073 -0.00125 -0.00052 1.95387 A7 1.79279 -0.00091 -0.00173 -0.00003 -0.00176 1.79103 A8 1.79258 -0.00097 -0.00189 -0.00044 -0.00233 1.79025 A9 1.87649 0.00030 -0.00036 -0.00093 -0.00129 1.87520 A10 1.90334 -0.00041 -0.00127 -0.00038 -0.00165 1.90169 A11 1.93055 -0.00032 -0.00061 0.00013 -0.00048 1.93007 A12 1.92434 -0.00027 0.00043 -0.00073 -0.00031 1.92404 A13 1.90891 -0.00024 -0.00145 0.00255 0.00110 1.91001 A14 1.91981 0.00093 0.00317 -0.00065 0.00252 1.92233 A15 1.94396 0.00015 -0.00158 0.00174 0.00016 1.94412 A16 1.95965 -0.00028 -0.00185 0.00037 -0.00147 1.95818 A17 1.85564 -0.00001 0.00043 -0.00010 0.00032 1.85597 A18 1.92530 0.00002 -0.00086 0.00058 -0.00027 1.92503 A19 1.90064 0.00003 0.00292 -0.00189 0.00103 1.90167 A20 1.87519 0.00009 0.00127 -0.00093 0.00034 1.87554 A21 1.93281 -0.00007 0.00078 -0.00106 -0.00028 1.93254 A22 1.89745 -0.00001 0.00015 -0.00043 -0.00029 1.89716 A23 1.87835 0.00012 0.00147 -0.00073 0.00075 1.87910 A24 1.89898 -0.00019 -0.00312 0.00222 -0.00090 1.89808 A25 1.94736 0.00016 0.00019 0.00058 0.00077 1.94813 A26 1.90818 -0.00001 0.00059 -0.00065 -0.00006 1.90812 A27 2.14532 0.00107 0.00226 -0.00095 0.00132 2.14664 A28 2.10681 -0.00098 -0.00214 0.00098 -0.00115 2.10566 A29 2.03103 -0.00009 -0.00010 -0.00006 -0.00016 2.03087 A30 1.92320 -0.00016 -0.00344 0.00325 -0.00019 1.92301 A31 1.92885 -0.00001 0.00015 -0.00013 0.00002 1.92887 A32 1.91899 0.00006 0.00084 -0.00069 0.00015 1.91914 A33 1.90101 0.00007 0.00104 -0.00105 -0.00000 1.90101 A34 1.89838 0.00003 0.00064 -0.00075 -0.00011 1.89827 A35 1.89281 0.00001 0.00084 -0.00070 0.00014 1.89294 A36 1.98490 0.00034 0.00061 0.00003 0.00064 1.98553 A37 2.11476 -0.00016 0.00086 -0.00134 -0.00047 2.11428 A38 2.18350 -0.00018 -0.00145 0.00128 -0.00015 2.18335 A39 2.08165 0.00044 0.00046 0.00021 0.00067 2.08232 A40 2.04209 -0.00034 -0.00034 -0.00021 -0.00054 2.04155 A41 2.15942 -0.00011 -0.00011 -0.00001 -0.00012 2.15930 A42 2.13225 0.00012 -0.00005 0.00026 0.00020 2.13245 A43 2.05778 -0.00024 -0.00286 0.00273 -0.00013 2.05765 A44 2.09312 0.00012 0.00291 -0.00298 -0.00007 2.09305 A45 2.00296 0.00005 -0.00046 0.00062 0.00016 2.00313 A46 2.07276 -0.00042 -0.00210 0.00137 -0.00073 2.07203 A47 2.20739 0.00037 0.00254 -0.00200 0.00054 2.20793 A48 2.04683 0.00008 0.00081 -0.00071 0.00010 2.04693 A49 2.11239 -0.00001 0.00028 -0.00030 -0.00002 2.11237 A50 2.12396 -0.00008 -0.00109 0.00101 -0.00008 2.12389 A51 2.06740 0.00005 0.00090 -0.00092 -0.00002 2.06738 A52 2.12083 -0.00000 0.00079 -0.00084 -0.00005 2.12078 A53 2.09495 -0.00005 -0.00168 0.00176 0.00007 2.09502 A54 1.92738 0.00054 0.00167 -0.00042 0.00125 1.92864 A55 2.14066 -0.00013 -0.00046 0.00033 -0.00013 2.14053 A56 2.21513 -0.00042 -0.00121 0.00008 -0.00113 2.21400 A57 1.92150 0.00004 0.00057 -0.00046 0.00011 1.92161 A58 2.11179 -0.00006 0.00073 -0.00107 -0.00034 2.11145 A59 2.24982 0.00002 -0.00129 0.00153 0.00023 2.25005 A60 2.06893 -0.00001 0.00054 -0.00060 -0.00006 2.06888 A61 2.08482 0.00007 0.00091 -0.00085 0.00006 2.08488 A62 2.12943 -0.00006 -0.00145 0.00144 -0.00000 2.12943 A63 2.12151 0.00044 0.00208 -0.00129 0.00079 2.12229 A64 2.08377 -0.00037 -0.00199 0.00139 -0.00061 2.08316 A65 2.07791 -0.00007 -0.00009 -0.00009 -0.00018 2.07773 A66 2.00166 0.00116 0.00261 -0.00005 0.00255 2.00421 A67 2.12442 -0.00052 -0.00088 -0.00024 -0.00112 2.12331 A68 2.15709 -0.00064 -0.00173 0.00029 -0.00143 2.15565 A69 2.10717 0.00006 0.00017 -0.00006 0.00011 2.10728 A70 2.10140 -0.00007 -0.00096 0.00089 -0.00006 2.10133 A71 2.07455 0.00000 0.00077 -0.00082 -0.00005 2.07450 A72 2.10649 -0.00002 -0.00093 0.00097 0.00003 2.10652 A73 2.07638 -0.00016 -0.00234 0.00206 -0.00028 2.07610 A74 2.10031 0.00018 0.00328 -0.00303 0.00025 2.10056 A75 2.08885 0.00012 0.00105 -0.00088 0.00017 2.08903 A76 2.10020 0.00007 0.00131 -0.00116 0.00015 2.10035 A77 2.09412 -0.00020 -0.00236 0.00204 -0.00033 2.09379 A78 2.08942 0.00022 0.00202 -0.00173 0.00029 2.08972 A79 2.10024 -0.00002 0.00041 -0.00043 -0.00002 2.10023 A80 2.09352 -0.00020 -0.00243 0.00216 -0.00027 2.09324 A81 2.09649 -0.00032 -0.00223 0.00180 -0.00043 2.09606 A82 2.09225 0.00013 0.00073 -0.00053 0.00020 2.09245 A83 2.09444 0.00019 0.00150 -0.00127 0.00023 2.09467 A84 3.14078 -0.00000 -0.00032 0.00023 -0.00009 3.14069 A85 3.14095 -0.00001 -0.00017 0.00010 -0.00007 3.14088 D1 0.00703 0.00000 -0.00015 0.00022 0.00007 0.00710 D2 3.14079 0.00006 0.00520 -0.00336 0.00183 -3.14056 D3 -0.00505 -0.00003 -0.00050 -0.00063 -0.00112 -0.00618 D4 3.12410 -0.00003 -0.00069 -0.00025 -0.00093 3.12316 D5 -2.82738 -0.00005 0.00592 -0.00553 0.00039 -2.82699 D6 -0.74094 -0.00043 0.00552 -0.00715 -0.00164 -0.74258 D7 1.37254 0.00025 0.00824 -0.00812 0.00012 1.37266 D8 3.03436 0.00004 -0.00015 0.00072 0.00057 3.03493 D9 0.01045 0.00007 0.00104 0.00125 0.00229 0.01275 D10 -1.04061 0.00025 0.00153 0.00349 0.00501 -1.03560 D11 1.04481 -0.00003 -0.00174 0.00530 0.00356 1.04837 D12 3.10979 0.00002 -0.00014 0.00389 0.00375 3.11354 D13 1.95597 0.00020 -0.00017 0.00306 0.00289 1.95886 D14 -2.24179 -0.00009 -0.00344 0.00487 0.00144 -2.24036 D15 -0.17681 -0.00004 -0.00184 0.00346 0.00162 -0.17519 D16 -0.01679 -0.00009 -0.00102 -0.00133 -0.00235 -0.01915 D17 3.13022 -0.00009 -0.00334 0.00192 -0.00142 3.12880 D18 -3.02547 0.00000 0.00058 -0.00093 -0.00036 -3.02583 D19 0.12154 0.00000 -0.00174 0.00231 0.00057 0.12212 D20 -0.00687 0.00003 0.00075 0.00025 0.00101 -0.00586 D21 -3.14027 -0.00003 -0.00484 0.00401 -0.00083 -3.14111 D22 0.00287 -0.00006 -0.00118 -0.00077 -0.00195 0.00092 D23 -3.12676 -0.00001 0.00007 -0.00019 -0.00011 -3.12687 D24 -0.00104 -0.00005 -0.00081 -0.00079 -0.00160 -0.00263 D25 3.13473 -0.00004 -0.00114 0.00030 -0.00084 3.13389 D26 0.01495 0.00004 0.00047 0.00077 0.00125 0.01620 D27 -3.13235 0.00004 0.00291 -0.00264 0.00027 -3.13207 D28 -0.00861 0.00001 0.00023 0.00004 0.00027 -0.00834 D29 3.13893 -0.00001 0.00057 -0.00107 -0.00050 3.13842 D30 -0.91802 0.00010 0.01324 0.00513 0.01837 -0.89965 D31 1.25110 0.00003 0.00953 0.00750 0.01703 1.26813 D32 -2.98614 -0.00002 0.01033 0.00652 0.01684 -2.96930 D33 -2.99102 0.00057 0.01474 0.00655 0.02130 -2.96973 D34 -0.82190 0.00050 0.01103 0.00892 0.01995 -0.80194 D35 1.22404 0.00045 0.01183 0.00794 0.01977 1.24382 D36 1.17901 -0.00025 0.01147 0.00619 0.01765 1.19666 D37 -2.93505 -0.00032 0.00776 0.00856 0.01631 -2.91874 D38 -0.88911 -0.00037 0.00856 0.00757 0.01613 -0.87298 D39 1.24031 -0.00019 -0.00592 0.00265 -0.00328 1.23703 D40 -0.84419 -0.00002 -0.00462 0.00242 -0.00219 -0.84638 D41 -2.95095 0.00002 -0.00341 0.00140 -0.00201 -2.95295 D42 -2.98635 -0.00024 -0.00688 0.00086 -0.00602 -2.99237 D43 1.21234 -0.00006 -0.00557 0.00064 -0.00493 1.20740 D44 -0.89443 -0.00002 -0.00436 -0.00039 -0.00475 -0.89917 D45 -0.87971 -0.00012 -0.00635 0.00313 -0.00321 -0.88293 D46 -2.96421 0.00005 -0.00504 0.00291 -0.00213 -2.96634 D47 1.21221 0.00010 -0.00383 0.00189 -0.00194 1.21027 D48 -3.04500 -0.00027 -0.01674 -0.00141 -0.01815 -3.06315 D49 0.08870 -0.00012 -0.01097 -0.00450 -0.01547 0.07322 D50 1.17460 -0.00029 -0.01504 -0.00191 -0.01695 1.15765 D51 -1.97489 -0.00014 -0.00927 -0.00501 -0.01427 -1.98917 D52 -0.94131 -0.00038 -0.01665 -0.00222 -0.01888 -0.96018 D53 2.19239 -0.00023 -0.01088 -0.00531 -0.01620 2.17619 D54 1.12006 -0.00012 -0.00166 -0.00202 -0.00368 1.11638 D55 -0.98184 -0.00010 -0.00082 -0.00274 -0.00356 -0.98540 D56 -3.07081 -0.00015 -0.00250 -0.00134 -0.00384 -3.07465 D57 -1.06831 0.00011 0.00253 -0.00421 -0.00168 -1.06999 D58 3.11298 0.00013 0.00336 -0.00492 -0.00156 3.11142 D59 1.02401 0.00008 0.00168 -0.00353 -0.00185 1.02216 D60 -3.12219 -0.00003 -0.00027 -0.00229 -0.00256 -3.12475 D61 1.05909 -0.00001 0.00057 -0.00300 -0.00244 1.05666 D62 -1.02988 -0.00006 -0.00111 -0.00161 -0.00272 -1.03260 D63 1.92965 -0.00008 -0.00368 0.00225 -0.00143 1.92823 D64 -1.22070 -0.00002 0.00231 -0.00176 0.00054 -1.22015 D65 -2.17410 -0.00007 -0.00774 0.00524 -0.00250 -2.17660 D66 0.95874 -0.00001 -0.00176 0.00122 -0.00053 0.95820 D67 -0.10459 0.00003 -0.00395 0.00274 -0.00121 -0.10580 D68 3.02824 0.00009 0.00203 -0.00128 0.00076 3.02900 D69 -0.00091 -0.00013 0.00066 -0.00146 -0.00080 -0.00171 D70 3.13181 0.00005 0.00313 -0.00220 0.00092 3.13272 D71 -3.13492 -0.00028 -0.00488 0.00151 -0.00337 -3.13829 D72 -0.00221 -0.00010 -0.00241 0.00076 -0.00165 -0.00386 D73 -3.13406 -0.00004 -0.00314 0.00256 -0.00059 -3.13464 D74 0.01581 -0.00010 -0.00372 0.00273 -0.00100 0.01482 D75 0.00014 0.00011 0.00227 -0.00034 0.00193 0.00206 D76 -3.13318 0.00005 0.00169 -0.00017 0.00151 -3.13166 D77 3.13521 0.00020 0.00325 -0.00124 0.00201 3.13721 D78 -0.00387 0.00016 0.00258 -0.00107 0.00150 -0.00237 D79 0.00231 0.00002 0.00083 -0.00051 0.00032 0.00263 D80 -3.13677 -0.00002 0.00016 -0.00034 -0.00018 -3.13695 D81 0.00168 -0.00005 -0.00060 -0.00029 -0.00089 0.00079 D82 -3.14029 -0.00005 -0.00108 0.00050 -0.00058 -3.14087 D83 3.13483 0.00002 -0.00003 -0.00043 -0.00047 3.13436 D84 -0.00714 0.00002 -0.00051 0.00035 -0.00016 -0.00730 D85 0.00245 0.00006 0.00104 0.00091 0.00196 0.00441 D86 -3.12544 0.00006 0.00123 0.00052 0.00176 -3.12368 D87 3.13100 -0.00000 -0.00037 0.00031 -0.00005 3.13094 D88 0.00311 0.00000 -0.00018 -0.00008 -0.00025 0.00285 D89 -2.94002 -0.00001 -0.00251 0.00260 0.00010 -2.93993 D90 0.20409 -0.00003 -0.00256 0.00204 -0.00052 0.20357 D91 0.21508 0.00005 -0.00106 0.00323 0.00217 0.21725 D92 -2.92399 0.00003 -0.00112 0.00267 0.00156 -2.92243 D93 -3.14125 -0.00002 -0.00053 0.00008 -0.00046 3.14148 D94 -0.00032 0.00005 0.00101 -0.00018 0.00083 0.00051 D95 -0.00219 0.00002 0.00014 -0.00009 0.00005 -0.00214 D96 3.13874 0.00009 0.00169 -0.00035 0.00134 3.14008 D97 3.13933 0.00004 0.00044 0.00030 0.00074 3.14008 D98 -0.00159 -0.00004 -0.00112 0.00056 -0.00056 -0.00215 D99 -0.00189 0.00004 0.00091 -0.00047 0.00044 -0.00145 D100 3.14037 -0.00004 -0.00065 -0.00021 -0.00086 3.13951 D101 -3.12986 -0.00001 0.00053 -0.00089 -0.00037 -3.13023 D102 0.02484 0.00001 0.00163 -0.00165 -0.00002 0.02482 D103 0.00922 0.00001 0.00058 -0.00033 0.00025 0.00947 D104 -3.11927 0.00003 0.00168 -0.00108 0.00059 -3.11868 D105 3.13177 0.00001 -0.00078 0.00110 0.00032 3.13209 D106 -0.00768 -0.00001 -0.00186 0.00194 0.00008 -0.00760 D107 -0.00737 -0.00001 -0.00084 0.00056 -0.00028 -0.00765 D108 3.13637 -0.00003 -0.00191 0.00140 -0.00052 3.13585 D109 -0.00471 -0.00000 0.00011 -0.00022 -0.00011 -0.00482 D110 -3.14011 0.00001 0.00040 -0.00020 0.00020 -3.13991 D111 3.12398 -0.00002 -0.00099 0.00054 -0.00045 3.12353 D112 -0.01142 -0.00001 -0.00070 0.00056 -0.00014 -0.01156 D113 0.00104 0.00001 0.00042 -0.00024 0.00018 0.00122 D114 -3.13844 -0.00001 -0.00011 -0.00009 -0.00020 -3.13863 D115 3.14046 0.00002 0.00150 -0.00108 0.00042 3.14088 D116 0.00098 0.00001 0.00098 -0.00094 0.00004 0.00102 D117 -0.00175 -0.00000 -0.00054 0.00054 0.00000 -0.00175 D118 -3.14090 0.00002 0.00003 0.00040 0.00043 -3.14047 D119 3.13367 -0.00001 -0.00081 0.00051 -0.00030 3.13337 D120 -0.00548 0.00000 -0.00024 0.00036 0.00012 -0.00536 D121 0.00357 -0.00000 0.00027 -0.00031 -0.00004 0.00353 D122 -3.14047 -0.00002 -0.00029 -0.00017 -0.00046 -3.14093 D123 -3.14013 0.00002 0.00080 -0.00046 0.00034 -3.13979 D124 -0.00098 -0.00000 0.00023 -0.00032 -0.00009 -0.00107 Item Value Threshold Converged? Maximum Force 0.001163 0.000002 NO RMS Force 0.000263 0.000001 NO Maximum Displacement 0.083167 0.000006 NO RMS Displacement 0.022402 0.000004 NO Predicted change in Energy=-3.794172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749118 -1.718450 2.588986 2 9 0 -3.540885 -0.968391 1.778119 3 9 0 -7.002907 -0.940387 -1.365605 4 8 0 -0.820521 0.221544 -1.286359 5 7 0 -2.097712 2.013511 0.693477 6 7 0 1.551207 -1.060363 0.248098 7 7 0 -1.834570 2.722528 -0.428523 8 7 0 -3.640174 3.564946 0.629411 9 7 0 8.621703 1.015353 -1.652690 10 6 0 -1.511506 -0.229643 -0.149258 11 6 0 -0.880654 -1.591854 0.270893 12 6 0 -1.345457 0.810650 0.986192 13 6 0 -3.000702 -0.432421 -0.467278 14 6 0 -0.811200 -2.563849 -0.911456 15 6 0 0.483542 -1.421205 0.888144 16 6 0 -3.941113 -0.787780 0.497614 17 6 0 -3.480715 -0.258162 -1.765426 18 6 0 2.650616 -0.990684 1.077595 19 6 0 -5.287128 -0.964362 0.229966 20 6 0 -4.822917 -0.425395 -2.087290 21 6 0 -3.181723 2.521334 1.299193 22 6 0 2.403809 -1.310232 2.383994 23 6 0 -5.704857 -0.775775 -1.078228 24 6 0 3.945614 -0.574483 0.505143 25 6 0 -2.785670 3.640791 -0.419616 26 6 0 5.141318 -0.708810 1.221122 27 6 0 3.982822 -0.029614 -0.784040 28 6 0 6.345616 -0.299787 0.671511 29 6 0 5.182169 0.380816 -1.344281 30 6 0 6.369402 0.248693 -0.615956 31 6 0 7.615035 0.672600 -1.190050 32 1 0 -1.537685 -2.011677 1.037862 33 1 0 -0.288627 1.070914 1.071953 34 1 0 -1.699842 0.423221 1.940362 35 1 0 -0.146529 -2.171999 -1.682033 36 1 0 -1.803784 -2.713888 -1.342614 37 1 0 -0.429539 -3.531328 -0.576940 38 1 0 -0.999916 1.172506 -1.380138 39 1 0 -2.769357 0.009108 -2.537062 40 1 0 -5.981030 -1.236787 1.014775 41 1 0 -5.183802 -0.287957 -3.099236 42 1 0 -3.587288 2.107534 2.211026 43 1 0 3.085774 -1.317008 3.221193 44 1 0 -2.857998 4.389662 -1.194802 45 1 0 5.140721 -1.147506 2.212849 46 1 0 3.057317 0.068670 -1.338840 47 1 0 7.267773 -0.408232 1.230969 48 1 0 5.203849 0.804463 -2.341953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429924 0.000000 3 F 8.737165 4.676470 0.000000 4 O 4.609299 4.267007 6.291126 0.000000 5 N 5.062107 3.485820 6.084921 2.960086 0.000000 6 N 2.560504 5.317784 8.705820 3.102086 4.791835 7 N 5.958447 4.626409 6.403653 2.831801 1.353082 8 N 7.142835 4.677663 5.965407 4.774825 2.188662 9 N 9.351100 12.791960 15.749151 9.482612 11.018470 10 C 3.850318 2.894635 5.669227 1.405001 2.466897 11 C 2.836501 3.120459 6.370598 2.391038 3.828638 12 C 3.654112 2.934628 6.372113 2.405637 1.448601 13 C 5.005574 2.370837 4.133118 2.419039 2.854002 14 C 3.924587 4.150961 6.417095 2.810525 5.018281 15 C 1.746925 4.146458 7.833102 3.021203 4.300935 16 C 5.219028 1.353696 3.587402 3.733550 3.359126 17 C 6.243783 3.614520 3.609865 2.745224 3.622071 18 C 2.535673 6.231045 9.958025 4.371106 5.631994 19 C 6.524560 2.333700 2.343143 4.863763 4.388046 20 C 7.388309 4.108507 2.353381 4.132698 4.594308 21 C 5.923753 3.540699 5.803973 4.189198 1.341587 22 C 1.716585 5.985259 10.133241 5.119973 5.845409 23 C 7.482705 3.588675 1.339633 4.989459 4.891886 24 C 3.983547 7.604163 11.113221 5.153560 6.576851 25 C 7.089984 5.161875 6.298188 4.037859 2.088134 26 C 4.709760 8.703923 12.418815 6.534259 7.751967 27 C 4.968532 8.003258 11.038748 4.836063 6.582576 28 C 6.083593 9.970683 13.518257 7.447050 8.754520 29 C 6.287245 9.362768 12.256513 6.005082 7.734004 30 C 6.762314 10.267750 13.445986 7.221162 8.747641 31 C 8.193841 11.660078 14.707711 8.448155 9.984146 32 H 2.778747 2.376812 6.065720 3.302060 4.078526 33 H 3.340487 3.903155 7.420820 2.562416 2.074735 34 H 3.317359 2.313514 6.396197 3.350463 2.059623 35 H 4.387424 4.994294 6.973300 2.517910 5.193135 36 H 4.792252 3.975330 5.493333 3.096245 5.155615 37 H 3.833907 4.668557 7.109440 3.839296 5.928069 38 H 5.212551 4.584163 6.363995 0.972268 2.492454 39 H 6.452944 4.491274 4.494085 2.325371 3.860715 40 H 6.928566 2.570804 2.607354 5.835478 5.074232 41 H 8.342765 5.191412 2.596206 4.752299 5.404200 42 H 5.795293 3.106586 5.809351 4.841864 2.128528 43 H 2.453732 6.790921 11.088825 6.159895 6.659597 44 H 8.039737 6.165495 6.754174 4.640356 3.128854 45 H 4.444506 8.694329 12.661592 7.046641 8.043347 46 H 4.893812 7.370699 10.110737 3.881205 5.872567 47 H 6.786291 10.836985 14.514741 8.494355 9.688450 48 H 7.108015 9.827939 12.369424 6.143867 7.999277 6 7 8 9 10 6 N 0.000000 7 N 5.121677 0.000000 8 N 6.963428 2.255902 0.000000 9 N 7.610092 10.665209 12.730359 0.000000 10 C 3.198156 2.982897 4.420006 10.319508 0.000000 11 C 2.489367 4.473593 5.859699 10.039546 1.558885 12 C 3.526490 2.428153 3.602661 10.312607 1.548880 13 C 4.650371 3.363788 4.194114 11.772066 1.536216 14 C 3.030841 5.406135 6.923835 10.116312 2.553408 15 C 1.296061 4.927249 6.475622 8.866923 2.544846 16 C 5.504738 4.197323 4.365107 12.872430 2.575452 17 C 5.478872 3.658089 4.514070 12.169760 2.547664 18 C 1.378993 6.014419 7.780018 6.865313 4.405408 19 C 6.839033 5.093812 4.835974 14.174598 3.865093 20 C 6.818114 4.646627 4.970127 13.528578 3.841839 21 C 6.027768 2.200068 1.322086 12.259790 3.529236 22 C 2.313312 6.491322 7.960882 7.769515 4.786933 23 C 7.381774 5.257315 5.101059 14.449514 4.329600 24 C 2.456692 6.719564 8.642597 5.389771 5.507024 25 C 6.430801 1.322073 1.355133 11.770368 4.083729 26 C 3.736209 7.947228 9.784156 4.831626 6.809376 27 C 2.835578 6.445365 8.545687 4.833811 5.534492 28 C 4.872793 8.789762 10.707658 3.508857 7.900187 29 C 4.218597 7.453648 9.584773 3.511146 6.826861 30 C 5.067073 8.570890 10.617914 2.595273 7.909193 31 C 6.468496 9.699338 11.762475 1.159697 9.229899 32 H 3.327158 4.964990 5.973777 10.936871 2.141398 33 H 2.933610 2.714627 4.201060 9.317765 2.162924 34 H 3.953998 3.304025 3.918408 10.945087 2.197320 35 H 2.800615 5.327022 7.103581 9.329629 2.825829 36 H 4.064539 5.512815 6.832640 11.076740 2.771462 37 H 3.272569 6.411463 7.881660 10.185996 3.500670 38 H 3.760995 2.001197 4.090601 9.626761 1.934634 39 H 5.250539 3.561238 4.840336 11.469564 2.709391 40 H 7.573210 5.912057 5.355815 15.014237 4.727151 41 H 7.560530 5.235751 5.579467 13.942134 4.710789 42 H 6.347660 3.227608 2.151361 12.852261 3.916912 43 H 3.355601 7.338124 8.705698 7.735706 5.803214 44 H 7.157222 2.100934 2.149351 11.974104 4.923838 45 H 4.092975 8.402898 10.090520 5.633612 7.118578 46 H 2.462003 5.639344 7.807326 5.653061 4.730565 47 H 5.836989 9.767714 11.624600 3.489299 8.888907 48 H 4.850540 7.541852 9.729646 3.493034 7.139557 11 12 13 14 15 11 C 0.000000 12 C 2.549455 0.000000 13 C 2.526615 2.529355 0.000000 14 C 1.532171 3.908163 3.087749 0.000000 15 C 1.507034 2.887218 3.867146 2.494103 0.000000 16 C 3.172436 3.087251 1.393439 3.864745 4.486793 17 C 3.561692 3.643225 1.394979 3.629293 4.910136 18 C 3.671790 4.384262 5.885209 4.291310 2.217532 19 C 4.451116 4.388544 2.448848 4.888265 5.826022 20 C 4.739524 4.802793 2.438228 4.695683 6.164686 21 C 4.823965 2.529087 3.446427 6.030376 5.398772 22 C 3.915635 4.528684 6.173252 4.771564 2.436659 23 C 5.075337 5.077691 2.793493 5.212763 6.525295 24 C 4.937892 5.490485 7.015489 5.347112 3.584630 25 C 5.611280 3.472781 4.079163 6.529778 6.166181 26 C 6.160101 6.666498 8.319829 6.589500 4.723691 27 C 5.216021 5.677175 7.002299 5.424134 4.120399 28 C 7.351796 7.777191 9.416373 7.671491 5.972304 29 C 6.577084 6.944477 8.269816 6.691701 5.505279 30 C 7.532425 7.899476 9.396003 7.717432 6.300336 31 C 8.912846 9.222011 10.697538 9.030705 7.717583 32 H 1.093701 2.829338 2.626769 2.152327 2.111026 33 H 2.842978 1.091779 3.461878 4.173547 2.615471 34 H 2.742029 1.089097 2.867245 4.224350 3.045691 35 H 2.165508 4.177684 3.556411 1.090469 2.750725 36 H 2.171298 4.249208 2.721013 1.092535 3.446618 37 H 2.164228 4.704791 4.028167 1.092512 2.726317 38 H 3.222082 2.418647 2.722544 3.770361 3.751411 39 H 3.743647 3.883720 2.128961 3.618989 4.935502 40 H 5.166553 5.067677 3.424302 5.674381 6.468441 41 H 5.619164 5.712316 3.422572 5.393118 7.021556 42 H 4.977494 2.864949 3.737481 6.267246 5.547402 43 H 4.950996 5.399811 7.171645 5.815480 3.496510 44 H 6.468129 4.455765 4.878744 7.254032 7.019311 45 H 6.342365 6.885460 8.600999 6.869692 4.849646 46 H 4.566858 5.033957 6.140871 4.698748 3.715307 47 H 8.289727 8.702489 10.407988 8.631713 6.868001 48 H 7.042050 7.346427 8.506406 7.040785 6.137461 16 17 18 19 20 16 C 0.000000 17 C 2.369349 0.000000 18 C 6.620306 6.797983 0.000000 19 C 1.383681 2.782703 7.982916 0.000000 20 C 2.755110 1.390349 8.135708 2.423974 0.000000 21 C 3.488472 4.148118 6.811722 4.210232 4.779643 22 C 6.639986 7.276823 1.367371 7.994371 8.544055 23 C 2.365209 2.384738 8.631783 1.386158 1.385204 24 C 7.889614 7.772123 1.475786 9.245066 9.144947 25 C 4.667826 4.182838 7.296946 5.280784 4.844107 26 C 9.111545 9.135753 2.510706 10.478558 10.502946 27 C 8.062643 7.531250 2.482763 9.371976 8.910451 28 C 10.299766 10.124089 3.780908 11.660075 11.504907 29 C 9.380431 8.696621 3.762348 10.672110 10.064978 30 C 10.422142 9.929904 4.270075 11.749970 11.308723 31 C 11.769685 11.149575 5.705627 13.082885 12.518517 32 H 2.750683 3.835180 4.311134 3.975913 4.803708 33 H 4.138269 4.472873 3.590177 5.462262 5.725342 34 H 2.927685 4.167572 4.655102 4.209449 5.166790 35 H 4.589748 3.845324 4.103056 5.616038 5.008339 36 H 3.415334 3.003574 5.354300 4.203276 3.860946 37 H 4.583981 4.629880 4.322003 5.553070 5.588358 38 H 4.002414 2.889571 4.903695 5.053595 4.203414 39 H 3.349225 1.082998 6.591012 3.865651 2.146671 40 H 2.151818 3.865075 8.635382 1.082424 3.409163 41 H 3.838155 2.163433 8.906057 3.398792 1.083127 42 H 3.382870 4.628179 7.056562 4.031203 5.139846 43 H 7.554807 8.313020 2.211529 8.898162 9.566731 44 H 5.553676 4.723945 8.028496 6.049480 5.276572 45 H 9.249386 9.536601 2.741171 10.616280 10.875969 46 H 7.285883 6.560080 2.669606 8.553249 7.931101 47 H 11.239262 11.159341 4.656277 12.607015 12.537780 48 H 9.707148 8.768306 4.629780 10.945506 10.105119 21 22 23 24 25 21 C 0.000000 22 C 6.859727 0.000000 23 C 4.784272 8.833067 0.000000 24 C 7.811115 2.539403 9.781572 0.000000 25 C 2.089101 7.700880 5.334930 7.995868 0.000000 26 C 8.928210 3.034458 11.087425 1.400135 9.189570 27 C 7.885296 3.764267 9.720824 1.400092 7.708253 28 C 9.956048 4.414911 12.186142 2.421394 10.004954 29 C 9.029089 4.947622 10.951521 2.421164 8.658459 30 C 10.002834 5.211130 12.126457 2.794500 9.765257 31 C 11.233170 6.622861 13.398873 4.230076 10.843357 32 H 4.829011 4.223680 4.834316 5.693495 5.969264 33 H 3.244281 3.826293 6.113026 4.577925 3.881272 34 H 2.647480 4.476786 5.156512 5.909859 4.135369 35 H 6.334625 4.876416 5.762727 4.907283 6.507480 36 H 6.023737 5.793246 4.364006 6.406781 6.495997 37 H 6.908626 4.661357 5.972716 5.390343 7.550854 38 H 3.709236 5.649603 5.101315 5.573555 3.194363 39 H 4.604148 7.260791 3.370668 7.395027 4.203923 40 H 4.694730 8.496215 2.160895 9.961758 6.004879 41 H 5.589867 9.417149 2.143348 9.819363 5.326017 42 H 1.080349 6.899585 4.859707 8.176053 3.148610 43 H 7.596609 1.079826 9.800670 2.944078 8.503477 44 H 3.132963 8.543020 5.899147 8.591954 1.080256 45 H 9.141019 2.747082 11.340014 2.161688 9.627323 46 H 7.204193 4.023424 8.806628 2.145459 6.909813 47 H 10.852603 5.079490 13.181677 3.404586 10.963154 48 H 9.301796 5.886148 11.094774 3.404498 8.693248 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385535 2.788264 0.000000 29 C 2.787517 1.385914 2.424923 0.000000 30 C 2.408290 2.408625 1.399631 1.399085 0.000000 31 C 3.720392 3.721682 2.454052 2.455150 1.435577 32 H 6.807358 6.141978 8.075346 7.520311 8.388469 33 H 5.716115 4.785514 6.786189 6.020302 6.917690 34 H 6.971389 6.318235 8.176926 7.625795 8.466282 35 H 6.207298 4.737905 7.154879 5.918274 7.032328 36 H 7.669910 6.403292 8.734833 7.640729 8.723870 37 H 6.498774 5.636827 7.609481 6.883673 7.779183 38 H 6.929693 5.160242 7.767480 6.232674 7.466208 39 H 8.787384 6.976138 9.668148 8.049078 9.341572 40 H 11.136783 10.196634 12.366972 11.523836 12.545880 41 H 11.200478 9.458006 12.130382 10.534728 11.829253 42 H 9.224980 8.416910 10.335757 9.618999 10.515835 43 H 2.931800 4.301624 4.261712 5.302927 5.287471 44 H 9.788777 8.154480 10.496693 8.985403 10.130528 45 H 1.084425 3.401728 2.132163 3.871778 3.385434 46 H 3.391304 1.083524 3.871716 2.147664 3.394832 47 H 2.147617 3.872276 1.084033 3.406502 2.156328 48 H 3.871616 2.147949 3.406460 1.084111 2.155566 31 32 33 34 35 31 C 0.000000 32 H 9.794958 0.000000 33 H 8.230624 3.326211 0.000000 34 H 9.829984 2.601832 1.779092 0.000000 35 H 8.281042 3.059223 4.256890 4.719077 0.000000 36 H 10.010281 2.496112 4.738202 4.542046 1.776329 37 H 9.097476 2.478893 4.890740 4.856844 1.774571 38 H 8.631536 4.034221 2.555191 3.475204 3.464841 39 H 10.492390 4.287268 4.506267 4.621978 3.516749 40 H 13.905394 4.510465 6.142655 4.684112 6.495290 41 H 12.976050 5.777626 6.573286 6.167763 5.561672 42 H 11.794845 4.748166 3.640499 2.544135 6.731205 43 H 6.628107 5.160027 4.659183 5.250813 5.934679 44 H 11.113100 6.906892 4.770108 5.186833 7.116519 45 H 4.584183 6.835824 5.975019 7.023869 6.646405 46 H 4.599963 5.575895 4.244026 5.788733 3.924667 47 H 2.673971 8.952342 7.701451 9.033973 8.158942 48 H 2.675460 8.049973 6.472483 8.132928 6.158033 36 37 38 39 40 36 H 0.000000 37 H 1.772855 0.000000 38 H 3.968837 4.805883 0.000000 39 H 3.126299 4.674560 2.413067 0.000000 40 H 5.018814 6.214300 6.029245 4.947994 0.000000 41 H 4.516125 6.283666 4.753226 2.496765 4.296620 42 H 6.249428 7.038529 4.523851 5.255163 4.283164 43 H 6.832817 5.629072 6.637980 8.318572 9.331754 44 H 7.182871 8.307903 3.719800 4.582442 6.803859 45 H 7.957451 6.670331 7.483276 9.298857 11.186451 46 H 5.601156 5.069383 4.204913 5.948900 9.430559 47 H 9.707345 8.501228 8.813132 10.729222 13.276446 48 H 7.904707 7.324576 6.288660 8.015152 11.854781 41 42 43 44 45 41 H 0.000000 42 H 6.040374 0.000000 43 H 10.459095 7.568201 0.000000 44 H 5.560248 4.164089 9.348557 0.000000 45 H 11.642717 9.315225 2.295277 10.307852 0.000000 46 H 8.434585 7.804440 4.766007 7.326845 4.293501 47 H 13.183584 11.185792 4.719744 11.464528 2.456617 48 H 10.472352 9.985574 6.319452 8.897358 4.955844 46 47 48 46 H 0.000000 47 H 4.955734 0.000000 48 H 2.480973 4.300720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2840692 0.0628822 0.0597902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7208188557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6786395499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.001390 -0.002141 0.002216 Rot= 1.000000 -0.000042 -0.000008 -0.000043 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2543 2021. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 593. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757299 A.U. after 10 cycles NFock= 10 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 -0.000146047 -0.000022759 -0.000022521 2 9 0.000094163 0.000016520 0.000045458 3 9 0.000123074 0.000011852 0.000046243 4 8 -0.000028668 0.000000168 0.000049560 5 7 0.000019222 -0.000102477 -0.000087039 6 7 0.000057205 -0.000025413 0.000147447 7 7 0.000106887 -0.000004961 0.000113556 8 7 0.000075271 -0.000123054 -0.000041860 9 7 -0.000163638 -0.000052008 0.000076374 10 6 0.000071337 -0.000073934 -0.000042948 11 6 0.000032167 0.000093060 -0.000154718 12 6 -0.000122278 0.000156117 -0.000103453 13 6 0.000044885 -0.000004575 -0.000134242 14 6 0.000012351 0.000053832 0.000002127 15 6 0.000241234 -0.000163772 -0.000007683 16 6 0.000000406 0.000020895 -0.000005835 17 6 0.000064996 -0.000055502 0.000116798 18 6 -0.000074333 0.000128038 -0.000160520 19 6 0.000019683 0.000017434 -0.000081026 20 6 -0.000040349 -0.000047647 0.000088296 21 6 0.000096186 0.000399392 -0.000173789 22 6 0.000023289 -0.000046198 0.000030374 23 6 -0.000154588 0.000006416 -0.000098976 24 6 0.000047219 0.000018486 -0.000076751 25 6 -0.000235556 -0.000116559 0.000228113 26 6 -0.000087183 0.000076040 -0.000197263 27 6 -0.000076707 -0.000065085 0.000194702 28 6 -0.000187031 0.000044207 -0.000161565 29 6 0.000107690 -0.000087766 0.000271314 30 6 0.000039139 0.000001186 0.000008625 31 6 0.000311687 0.000094361 -0.000129291 32 1 0.000015260 -0.000082084 0.000075497 33 1 -0.000003007 -0.000055924 -0.000034217 34 1 -0.000100256 -0.000055144 0.000054277 35 1 -0.000024471 0.000046771 0.000099611 36 1 -0.000101739 0.000043074 -0.000020915 37 1 -0.000002490 -0.000034083 0.000021671 38 1 -0.000028654 0.000017792 -0.000003570 39 1 0.000129795 -0.000002266 0.000029859 40 1 0.000009690 0.000007624 -0.000031631 41 1 -0.000014867 -0.000000157 0.000044874 42 1 -0.000072582 0.000019756 0.000011090 43 1 -0.000008553 0.000019576 -0.000040837 44 1 -0.000015585 0.000014144 0.000028334 45 1 -0.000037173 -0.000058355 0.000049009 46 1 -0.000121487 -0.000060272 0.000027258 47 1 0.000045815 0.000030377 -0.000063790 48 1 0.000058591 0.000002876 0.000013973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399392 RMS 0.000096749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294892 RMS 0.000081367 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.33D-05 DEPred=-3.79D-05 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 2.5227D-01 2.1378D-01 Trust test= 8.77D-01 RLast= 7.13D-02 DXMaxT set to 2.14D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00233 0.00331 0.00397 0.00681 0.00733 Eigenvalues --- 0.01013 0.01087 0.01245 0.01438 0.01610 Eigenvalues --- 0.01610 0.01683 0.01706 0.01745 0.01790 Eigenvalues --- 0.02001 0.02099 0.02104 0.02154 0.02160 Eigenvalues --- 0.02174 0.02189 0.02191 0.02204 0.02207 Eigenvalues --- 0.02216 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02337 0.02403 0.02483 Eigenvalues --- 0.02515 0.02562 0.02576 0.03817 0.04570 Eigenvalues --- 0.04812 0.05223 0.05411 0.05623 0.05683 Eigenvalues --- 0.05886 0.06624 0.07175 0.09228 0.12646 Eigenvalues --- 0.14879 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16021 0.16114 0.16916 Eigenvalues --- 0.17255 0.18600 0.19705 0.21927 0.22098 Eigenvalues --- 0.22337 0.22624 0.23283 0.23637 0.23859 Eigenvalues --- 0.24024 0.24237 0.24670 0.24778 0.24882 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25158 Eigenvalues --- 0.25788 0.26772 0.28006 0.28851 0.29271 Eigenvalues --- 0.29646 0.30299 0.31896 0.32898 0.34422 Eigenvalues --- 0.34512 0.34531 0.34601 0.34820 0.35112 Eigenvalues --- 0.35219 0.35398 0.35474 0.35492 0.35541 Eigenvalues --- 0.35625 0.35660 0.35717 0.35930 0.35999 Eigenvalues --- 0.36037 0.38404 0.40154 0.41951 0.42528 Eigenvalues --- 0.43084 0.43205 0.44824 0.45787 0.46050 Eigenvalues --- 0.46686 0.46823 0.47314 0.47512 0.47729 Eigenvalues --- 0.47827 0.48084 0.48244 0.49555 0.51688 Eigenvalues --- 0.52977 0.53308 0.54862 0.56404 0.59080 Eigenvalues --- 0.61328 0.65178 1.28224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.36137852D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28599 0.31174 0.19455 0.20772 Iteration 1 RMS(Cart)= 0.01205371 RMS(Int)= 0.00002200 Iteration 2 RMS(Cart)= 0.00004890 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30121 -0.00006 0.00090 -0.00096 -0.00006 3.30115 R2 3.24388 0.00011 0.00078 -0.00052 0.00026 3.24413 R3 2.55812 0.00007 0.00072 -0.00057 0.00015 2.55827 R4 2.53154 -0.00013 -0.00122 0.00099 -0.00023 2.53131 R5 2.65507 -0.00006 -0.00073 0.00045 -0.00028 2.65479 R6 1.83732 0.00002 -0.00003 0.00003 0.00000 1.83732 R7 2.55695 -0.00012 0.00011 -0.00038 -0.00027 2.55668 R8 2.73746 0.00007 -0.00064 0.00068 0.00004 2.73750 R9 2.53523 0.00010 0.00066 -0.00041 0.00025 2.53548 R10 2.44920 -0.00015 -0.00083 0.00059 -0.00024 2.44896 R11 2.60592 -0.00025 -0.00022 -0.00021 -0.00043 2.60549 R12 2.49836 0.00009 0.00007 0.00007 0.00014 2.49849 R13 2.49838 -0.00025 -0.00090 0.00044 -0.00046 2.49792 R14 2.56083 -0.00026 -0.00035 -0.00002 -0.00037 2.56046 R15 2.19151 -0.00019 -0.00017 0.00006 -0.00011 2.19140 R16 2.94587 0.00002 0.00117 -0.00138 -0.00021 2.94565 R17 2.92696 0.00005 0.00017 -0.00013 0.00004 2.92700 R18 2.90303 -0.00027 -0.00029 -0.00019 -0.00048 2.90255 R19 2.89538 -0.00016 -0.00003 -0.00031 -0.00034 2.89504 R20 2.84788 -0.00001 -0.00003 -0.00009 -0.00012 2.84776 R21 2.06680 0.00008 0.00036 -0.00013 0.00023 2.06702 R22 2.06316 -0.00002 0.00005 -0.00005 -0.00000 2.06316 R23 2.05809 0.00010 0.00011 0.00003 0.00014 2.05824 R24 2.63322 -0.00011 -0.00045 0.00035 -0.00010 2.63312 R25 2.63613 -0.00024 -0.00002 -0.00035 -0.00037 2.63576 R26 2.06069 -0.00007 -0.00016 0.00006 -0.00010 2.06059 R27 2.06459 0.00009 0.00009 0.00007 0.00015 2.06474 R28 2.06455 0.00004 0.00003 0.00005 0.00008 2.06463 R29 2.61478 0.00001 -0.00019 0.00021 0.00002 2.61480 R30 2.62738 0.00005 -0.00022 0.00027 0.00005 2.62742 R31 2.04657 0.00006 0.00007 0.00005 0.00012 2.04669 R32 2.58396 0.00005 -0.00012 0.00021 0.00009 2.58405 R33 2.78883 -0.00008 -0.00000 -0.00018 -0.00018 2.78865 R34 2.61946 -0.00002 0.00023 -0.00027 -0.00005 2.61941 R35 2.04548 -0.00003 -0.00001 -0.00005 -0.00006 2.04542 R36 2.61766 -0.00006 0.00018 -0.00028 -0.00010 2.61756 R37 2.04681 -0.00004 0.00003 -0.00011 -0.00008 2.04674 R38 2.04156 0.00003 0.00014 -0.00011 0.00004 2.04160 R39 2.04058 -0.00004 -0.00002 -0.00006 -0.00008 2.04050 R40 2.64587 -0.00017 -0.00041 0.00013 -0.00028 2.64559 R41 2.64579 -0.00029 0.00001 -0.00050 -0.00049 2.64530 R42 2.04139 -0.00001 0.00004 -0.00009 -0.00005 2.04134 R43 2.61828 0.00006 -0.00013 0.00022 0.00009 2.61837 R44 2.04927 0.00007 0.00024 -0.00011 0.00014 2.04940 R45 2.61900 0.00013 -0.00012 0.00032 0.00020 2.61919 R46 2.04756 0.00008 0.00009 0.00009 0.00018 2.04775 R47 2.64492 -0.00019 -0.00013 -0.00019 -0.00032 2.64460 R48 2.04853 0.00000 0.00010 -0.00010 0.00001 2.04853 R49 2.64389 -0.00013 -0.00014 -0.00006 -0.00020 2.64368 R50 2.04867 -0.00001 0.00013 -0.00015 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Maximum Force 0.000295 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.053894 0.000006 NO RMS Displacement 0.012060 0.000004 NO Predicted change in Energy=-6.677179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753931 -1.718702 2.596033 2 9 0 -3.554234 -0.964802 1.776076 3 9 0 -6.992215 -0.947103 -1.394124 4 8 0 -0.814196 0.226968 -1.269620 5 7 0 -2.101294 2.015112 0.703450 6 7 0 1.550337 -1.060732 0.253082 7 7 0 -1.827354 2.724938 -0.415275 8 7 0 -3.640638 3.569617 0.628520 9 7 0 8.613286 1.014943 -1.672331 10 6 0 -1.511335 -0.227951 -0.137957 11 6 0 -0.881389 -1.590548 0.281884 12 6 0 -1.354036 0.810225 1.000703 13 6 0 -2.997793 -0.432529 -0.466236 14 6 0 -0.815566 -2.562222 -0.900704 15 6 0 0.484450 -1.421613 0.895809 16 6 0 -3.945048 -0.786997 0.492191 17 6 0 -3.467747 -0.262181 -1.768367 18 6 0 2.651737 -0.991092 1.079556 19 6 0 -5.288777 -0.965576 0.214518 20 6 0 -4.807276 -0.431606 -2.100174 21 6 0 -3.189069 2.524997 1.300917 22 6 0 2.408245 -1.310626 2.386630 23 6 0 -5.696712 -0.780354 -1.097216 24 6 0 3.944824 -0.574967 0.502993 25 6 0 -2.777393 3.644445 -0.413144 26 6 0 5.143192 -0.709573 1.214162 27 6 0 3.977196 -0.030048 -0.786015 28 6 0 6.345450 -0.300466 0.660042 29 6 0 5.174617 0.380475 -1.350551 30 6 0 6.364743 0.248359 -0.627168 31 6 0 7.608394 0.672189 -1.205990 32 1 0 -1.537421 -2.009752 1.050218 33 1 0 -0.297458 1.068163 1.096051 34 1 0 -1.717620 0.421653 1.951026 35 1 0 -0.151073 -2.170925 -1.671640 36 1 0 -1.809151 -2.709736 -1.330630 37 1 0 -0.435407 -3.530687 -0.567201 38 1 0 -0.994729 1.177850 -1.362032 39 1 0 -2.750158 0.003695 -2.534789 40 1 0 -5.988441 -1.237073 0.994471 41 1 0 -5.160579 -0.297020 -3.115132 42 1 0 -3.603315 2.111022 2.208783 43 1 0 3.092374 -1.317100 3.222010 44 1 0 -2.842028 4.394352 -1.187970 45 1 0 5.146253 -1.148964 2.205656 46 1 0 3.049321 0.067746 -1.337121 47 1 0 7.269915 -0.409166 1.215637 48 1 0 5.192787 0.804175 -2.348258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449829 0.000000 3 F 8.747542 4.676558 0.000000 4 O 4.603035 4.266660 6.289822 0.000000 5 N 5.067104 3.484458 6.090619 2.957547 0.000000 6 N 2.560587 5.327791 8.700655 3.093187 4.795629 7 N 5.956253 4.625831 6.412318 2.827764 1.352938 8 N 7.151900 4.678173 5.977032 4.771270 2.188991 9 N 9.352070 12.800759 15.730820 9.468922 11.020295 10 C 3.850775 2.894806 5.668790 1.404855 2.467255 11 C 2.836544 3.125423 6.369084 2.390616 3.829709 12 C 3.658425 2.931346 6.372791 2.405408 1.448622 13 C 5.010705 2.370844 4.132937 2.418359 2.857065 14 C 3.924540 4.149361 6.403363 2.813482 5.017807 15 C 1.746896 4.158667 7.833867 3.015524 4.305131 16 C 5.232077 1.353776 3.587345 3.732873 3.360933 17 C 6.244358 3.614448 3.609855 2.743966 3.628104 18 C 2.535900 6.244990 9.956246 4.360618 5.636490 19 C 6.538588 2.333903 2.343026 4.862788 4.391310 20 C 7.391752 4.108494 2.353339 4.131371 4.600986 21 C 5.935785 3.540877 5.812284 4.186720 1.341717 22 C 1.716721 6.003626 10.138782 5.110429 5.850605 23 C 7.492088 3.588877 1.339511 4.988325 4.897352 24 C 3.983811 7.616336 11.106591 5.141355 6.580595 25 C 7.091455 5.161523 6.309466 4.033218 2.087730 26 C 4.711001 8.719295 12.414817 6.522021 7.756759 27 C 4.967821 8.010026 11.024463 4.822590 6.584013 28 C 6.084780 9.984519 13.510405 7.433863 8.758497 29 C 6.286854 9.369013 12.239125 5.991327 7.734975 30 C 6.763103 10.277813 13.432263 7.207660 8.750185 31 C 8.194840 11.669477 14.691333 8.434589 9.986363 32 H 2.779308 2.384601 6.071145 3.302668 4.078937 33 H 3.334963 3.898970 7.421728 2.563402 2.074771 34 H 3.332524 2.307815 6.394128 3.350618 2.059797 35 H 4.385952 4.992292 6.955285 2.520167 5.193007 36 H 4.792727 3.967585 5.474948 3.101272 5.152380 37 H 3.834562 4.669240 7.095805 3.841464 5.928375 38 H 5.207120 4.581456 6.362884 0.972270 2.488314 39 H 6.447529 4.490888 4.494461 2.323457 3.866913 40 H 6.946693 2.571071 2.607111 5.834582 5.076546 41 H 8.343861 5.191357 2.596029 4.750950 5.411724 42 H 5.813978 3.106499 5.815299 4.840262 2.128684 43 H 2.453863 6.811184 11.097050 6.149810 6.664905 44 H 8.038596 6.165495 6.767399 4.635284 3.128409 45 H 4.446289 8.713032 12.662605 7.035459 8.049530 46 H 4.891821 7.373268 10.092850 3.867385 5.872393 47 H 6.788109 10.852880 14.508914 8.481392 9.693246 48 H 7.107346 9.831062 12.347130 6.130291 7.998932 6 7 8 9 10 6 N 0.000000 7 N 5.117304 0.000000 8 N 6.966155 2.256322 0.000000 9 N 7.609263 10.654166 12.727095 0.000000 10 C 3.196916 2.982671 4.420740 10.315379 0.000000 11 C 2.488940 4.472617 5.861819 10.037748 1.558772 12 C 3.534799 2.427993 3.602959 10.321557 1.548902 13 C 4.647316 3.367807 4.198680 11.762950 1.535961 14 C 3.030378 5.404944 6.922356 10.114088 2.552391 15 C 1.295935 4.925167 6.480755 8.866235 2.544928 16 C 5.507392 4.200216 4.369363 12.870272 2.575379 17 C 5.468557 3.666691 4.523012 12.148730 2.546951 18 C 1.378764 6.008798 7.784439 6.865648 4.404076 19 C 6.839885 5.098821 4.843112 14.168628 3.864893 20 C 6.808293 4.656457 4.981627 13.505074 3.841224 21 C 6.034681 2.199900 1.321842 12.264422 3.530420 22 C 2.313110 6.486660 7.968483 7.770841 4.786317 23 C 7.377102 5.265362 5.111541 14.433637 4.329285 24 C 2.456011 6.711977 8.644801 5.390212 5.504626 25 C 6.427425 1.322146 1.354937 11.757866 4.083391 26 C 3.735719 7.939739 9.788265 4.831909 6.807563 27 C 2.834022 6.435853 8.543413 4.834345 5.530201 28 C 4.872036 8.780895 10.709832 3.509038 7.897540 29 C 4.217123 7.443040 9.581027 3.511486 6.822208 30 C 5.066267 8.560888 10.616740 2.595373 7.905619 31 C 6.467763 9.688775 11.760155 1.159639 9.226072 32 H 3.327208 4.964778 5.977517 10.936083 2.141787 33 H 2.942301 2.714700 4.201513 9.331031 2.162449 34 H 3.969890 3.304020 3.918763 10.963956 2.197359 35 H 2.798549 5.325209 7.100819 9.325435 2.824473 36 H 4.063683 5.511252 6.828096 11.073265 2.769553 37 H 3.273641 6.410418 7.881471 10.186408 3.499992 38 H 3.754624 1.995769 4.084566 9.614405 1.934300 39 H 5.234452 3.570584 4.849255 11.440905 2.707979 40 H 7.577198 5.916043 5.361938 15.013123 4.727071 41 H 7.547485 5.247080 5.592498 13.911229 4.710131 42 H 6.359632 3.227478 2.150843 12.865061 3.918464 43 H 3.355314 7.332915 8.714336 7.737795 5.802564 44 H 7.150346 2.100848 2.148860 11.953210 4.923307 45 H 4.092791 8.396880 10.097615 5.633968 7.117883 46 H 2.459504 5.629603 7.802718 5.653959 4.724935 47 H 5.836490 9.759241 11.628224 3.488996 8.886810 48 H 4.848947 7.530481 9.723080 3.493009 7.134141 11 12 13 14 15 11 C 0.000000 12 C 2.550256 0.000000 13 C 2.525838 2.529483 0.000000 14 C 1.531991 3.908797 3.080011 0.000000 15 C 1.506970 2.893464 3.867747 2.493690 0.000000 16 C 3.174261 3.085943 1.393386 3.858139 4.492895 17 C 3.557716 3.644939 1.394784 3.616226 4.905302 18 C 3.671322 4.392855 5.883762 4.290929 2.217260 19 C 4.451989 4.387909 2.448709 4.878792 5.831148 20 C 4.736025 4.804420 2.438029 4.681025 6.161038 21 C 4.827165 2.529410 3.450562 6.029962 5.406902 22 C 3.915355 4.535809 6.175366 4.771375 2.436360 23 C 5.074019 5.078389 2.793435 5.199928 6.526111 24 C 4.936864 5.499490 7.011392 5.346107 3.584034 25 C 5.610975 3.472422 4.083272 6.527572 6.165868 26 C 6.159613 6.676026 8.317219 6.588761 4.723582 27 C 5.213580 5.685109 6.993906 5.421774 4.118769 28 C 7.350817 7.786641 9.411808 7.670178 5.971924 29 C 6.574571 6.952438 8.260222 6.689105 5.503755 30 C 7.530895 7.908553 9.388641 7.715636 6.299691 31 C 8.911237 9.231127 10.689192 9.028716 7.717003 32 H 1.093822 2.826367 2.630579 2.152299 2.111330 33 H 2.841230 1.091779 3.461882 4.175543 2.617339 34 H 2.744862 1.089172 2.865593 4.224875 3.059449 35 H 2.164822 4.180406 3.546665 1.090417 2.749027 36 H 2.171067 4.246454 2.710299 1.092615 3.446288 37 H 2.164252 4.705925 4.021766 1.092553 2.726670 38 H 3.221697 2.418009 2.721771 3.772673 3.747402 39 H 3.737320 3.885789 2.128504 3.605109 4.925769 40 H 5.168628 5.066476 3.424169 5.666246 6.476273 41 H 5.614660 5.714531 3.422376 5.377171 7.015605 42 H 4.982313 2.865447 3.740593 6.267349 5.559967 43 H 4.950747 5.406503 7.174660 5.815418 3.496197 44 H 6.467117 4.455376 4.883026 7.251413 7.016626 45 H 6.342583 6.895222 8.601033 6.869502 4.849994 46 H 4.563068 5.040461 6.129951 4.695162 3.712509 47 H 8.289228 8.712384 10.404569 8.630733 6.868032 48 H 7.039031 7.353671 8.494530 7.037638 6.135677 16 17 18 19 20 16 C 0.000000 17 C 2.369256 0.000000 18 C 6.626027 6.788966 0.000000 19 C 1.383691 2.782579 7.987534 0.000000 20 C 2.755013 1.390373 8.127766 2.423792 0.000000 21 C 3.492111 4.155301 6.821062 4.215819 4.788269 22 C 6.650370 7.272587 1.367419 8.005079 8.542121 23 C 2.365287 2.384792 8.630141 1.386132 1.385152 24 C 7.892728 7.759067 1.475689 9.246361 9.132156 25 C 4.671266 4.192248 7.293271 5.287088 4.855995 26 C 9.117201 9.123811 2.510920 10.482882 10.491611 27 C 8.060319 7.513061 2.482096 9.366672 8.891300 28 C 10.303361 10.109277 3.781068 11.661737 11.489965 29 C 9.376939 8.676292 3.761853 10.665079 10.042888 30 C 10.421935 9.911652 4.270311 11.746770 11.289203 31 C 11.768393 11.129700 5.706020 13.078117 12.496671 32 H 2.757388 3.837263 4.311331 3.982633 4.807022 33 H 4.136566 4.474980 3.597020 5.461361 5.727445 34 H 2.924118 4.167068 4.674034 4.206308 5.165873 35 H 4.581667 3.827923 4.100832 5.604147 4.988897 36 H 3.403184 2.988826 5.353715 4.187765 3.843283 37 H 4.579054 4.617470 4.323403 5.544916 5.573827 38 H 4.000394 2.890435 4.895137 5.051597 4.203655 39 H 3.348965 1.083064 6.575223 3.865587 2.147117 40 H 2.151815 3.864918 8.644098 1.082390 3.408923 41 H 3.838017 2.163486 8.894348 3.398525 1.083087 42 H 3.385554 4.633378 7.072761 4.035260 5.146027 43 H 7.566916 8.309747 2.211459 8.911356 9.566305 44 H 5.557515 4.734098 8.020357 6.056598 5.290008 45 H 9.258441 9.527867 2.741466 10.624882 10.868648 46 H 7.279984 6.539649 2.668245 8.543958 7.909343 47 H 11.244622 11.145549 4.656686 12.610812 12.524122 48 H 9.700516 8.745184 4.629235 10.934488 10.079185 21 22 23 24 25 21 C 0.000000 22 C 6.871732 0.000000 23 C 4.792145 8.837913 0.000000 24 C 7.819136 2.539756 9.775585 0.000000 25 C 2.088216 7.699501 5.345018 7.989427 0.000000 26 C 8.938487 3.035767 11.083817 1.399988 9.183750 27 C 7.889164 3.763930 9.707951 1.399831 7.698403 28 C 9.964990 4.416233 12.179159 2.421368 9.997016 29 C 9.032193 4.947642 10.936064 2.420926 8.646774 30 C 10.008792 5.212225 12.114367 2.794841 9.754889 31 C 11.238447 6.624199 13.384601 4.230575 10.831781 32 H 4.832674 4.224105 4.839689 5.693248 5.970670 33 H 3.244341 3.826886 6.113868 4.587870 3.881363 34 H 2.647991 4.495921 5.154587 5.929024 4.135070 35 H 6.333814 4.874400 5.746109 4.904333 6.503837 36 H 6.019273 5.793269 4.346277 6.405283 6.492680 37 H 6.909691 4.662633 5.960418 5.391477 7.549249 38 H 3.704218 5.641384 5.100327 5.563261 3.187848 39 H 4.611101 7.249616 3.370984 7.374670 4.213927 40 H 4.699316 8.511631 2.160753 9.967432 6.010111 41 H 5.599297 9.411902 2.143137 9.801860 5.339988 42 H 1.080368 6.919405 4.865387 8.191377 3.147703 43 H 7.609785 1.079784 9.807743 2.944569 8.502084 44 H 3.132010 8.537559 5.910587 8.579910 1.080229 45 H 9.153913 2.748740 11.340843 2.161473 9.623879 46 H 7.205195 4.022090 8.790331 2.145000 6.899066 47 H 10.863099 5.081307 13.176512 3.404641 10.955961 48 H 9.302324 5.886019 11.075063 3.404273 8.679607 26 27 28 29 30 26 C 0.000000 27 C 2.412884 0.000000 28 C 1.385583 2.787980 0.000000 29 C 2.786923 1.386018 2.424256 0.000000 30 C 2.408384 2.408967 1.399461 1.398977 0.000000 31 C 3.720701 3.722245 2.454213 2.455456 1.435735 32 H 6.807932 6.140194 8.075491 7.518533 8.387901 33 H 5.724943 4.798011 6.796431 6.033439 6.930114 34 H 6.992381 6.334538 8.197634 7.642319 8.485382 35 H 6.204244 4.733951 7.151235 5.914027 7.028493 36 H 7.668879 6.399934 8.732977 7.636938 8.721109 37 H 6.500208 5.636792 7.610550 6.883545 7.779899 38 H 6.919047 5.148869 7.755800 6.220673 7.454248 39 H 8.767460 6.951018 9.645183 8.021623 9.315594 40 H 11.146290 10.195145 12.373922 11.520827 12.547406 41 H 11.183948 9.433717 12.109528 10.506619 11.803409 42 H 9.243723 8.427168 10.353348 9.628902 10.529687 43 H 2.933667 4.301590 4.263769 5.303377 5.289162 44 H 9.776709 8.138717 10.481709 8.966841 10.112784 45 H 1.084498 3.401288 2.132356 3.871252 3.385575 46 H 3.390806 1.083621 3.871525 2.148223 3.395391 47 H 2.147835 3.871994 1.084037 3.405749 2.155830 48 H 3.871010 2.148067 3.405691 1.084099 2.155124 31 32 33 34 35 31 C 0.000000 32 H 9.794346 0.000000 33 H 8.243706 3.318609 0.000000 34 H 9.849064 2.599164 1.779275 0.000000 35 H 8.277043 3.058831 4.263008 4.722207 0.000000 36 H 10.007153 2.496448 4.737776 4.536876 1.776466 37 H 9.098074 2.478654 4.892327 4.858655 1.774707 38 H 8.619383 4.034138 2.557419 3.474300 3.467262 39 H 10.464807 4.286837 4.509083 4.622052 3.497034 40 H 13.905439 4.517933 6.140987 4.680415 6.484990 41 H 12.947234 5.780213 6.576302 6.167367 5.539887 42 H 11.808189 4.752995 3.640662 2.544848 6.731324 43 H 6.630150 5.160567 4.658340 5.270171 5.932686 44 H 11.093518 6.908258 4.770233 5.186514 7.111824 45 H 4.584546 6.837214 5.981710 7.045880 6.643755 46 H 4.600836 5.572574 4.257005 5.801800 3.919957 47 H 2.673607 8.953123 7.711156 9.055763 8.155441 48 H 2.675322 8.047579 6.486582 8.147631 6.153525 36 37 38 39 40 36 H 0.000000 37 H 1.773121 0.000000 38 H 3.972102 4.807798 0.000000 39 H 3.114194 4.660616 2.415684 0.000000 40 H 5.004128 6.207711 6.026784 4.947895 0.000000 41 H 4.498635 6.267042 4.754252 2.497471 4.296265 42 H 6.243891 7.040640 4.519541 5.260245 4.286388 43 H 6.833075 5.630570 6.628923 8.307852 9.350376 44 H 7.180199 8.305627 3.713314 4.593498 6.809987 45 H 7.957322 6.672051 7.473561 9.281904 11.200721 46 H 5.596356 5.068020 4.193720 5.922201 9.424437 47 H 9.705954 8.502610 8.801553 10.706914 13.286021 48 H 7.900018 7.323917 6.276753 7.985358 11.847380 41 42 43 44 45 41 H 0.000000 42 H 6.047132 0.000000 43 H 10.455198 7.590184 0.000000 44 H 5.576612 4.163062 9.342683 0.000000 45 H 11.630451 9.337155 2.297752 10.298431 0.000000 46 H 8.408142 7.810632 4.765010 7.310935 4.292875 47 H 13.163788 11.205571 4.722470 11.450000 2.457108 48 H 10.439968 9.992292 6.319764 8.876593 4.955305 46 47 48 46 H 0.000000 47 H 4.955545 0.000000 48 H 2.481768 4.299767 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830208 0.0629157 0.0598484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6070421305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5648741890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000665 0.000154 -0.001558 Rot= 1.000000 -0.000036 0.000013 -0.000040 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 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2293 1673. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3351 2940. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757656 A.U. after 9 cycles NFock= 9 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 -0.000038710 0.000010313 -0.000056984 2 9 0.000031402 -0.000048054 -0.000016868 3 9 0.000032998 0.000014228 0.000017357 4 8 0.000070498 -0.000096609 0.000005610 5 7 -0.000058913 -0.000167869 0.000119532 6 7 0.000003608 -0.000084271 0.000078619 7 7 -0.000210544 0.000148317 0.000063586 8 7 0.000216026 -0.000111306 -0.000097600 9 7 -0.000050533 -0.000020966 0.000024032 10 6 0.000027640 0.000016764 -0.000058505 11 6 -0.000024379 0.000053305 -0.000030028 12 6 0.000061568 -0.000025456 0.000033275 13 6 -0.000035149 0.000047133 0.000033845 14 6 -0.000010907 -0.000052146 -0.000031624 15 6 0.000003749 0.000025530 0.000034893 16 6 0.000010033 0.000017418 0.000039293 17 6 0.000004944 0.000008232 -0.000008232 18 6 -0.000042328 0.000059028 -0.000001991 19 6 0.000020444 0.000012449 -0.000007538 20 6 -0.000023806 -0.000021522 0.000022246 21 6 0.000021620 -0.000076974 0.000101270 22 6 0.000057422 -0.000017903 0.000015534 23 6 -0.000039993 -0.000018095 -0.000056435 24 6 0.000045405 -0.000022452 0.000007090 25 6 -0.000061444 0.000232434 -0.000166087 26 6 0.000010082 0.000021579 -0.000046333 27 6 -0.000010961 0.000028733 -0.000023292 28 6 -0.000075907 -0.000011919 -0.000002478 29 6 0.000009664 -0.000031981 0.000072288 30 6 0.000009765 0.000006477 -0.000028519 31 6 0.000073963 0.000036611 -0.000031469 32 1 -0.000041846 -0.000030609 0.000052227 33 1 0.000006124 -0.000000220 -0.000006704 34 1 -0.000003048 0.000008648 -0.000020238 35 1 -0.000001111 0.000017598 0.000025835 36 1 0.000003622 -0.000012912 -0.000005564 37 1 0.000001392 -0.000004541 -0.000006818 38 1 0.000031097 0.000085275 -0.000066896 39 1 -0.000012765 0.000002066 0.000018366 40 1 -0.000000885 0.000001298 -0.000007426 41 1 -0.000005476 0.000001274 0.000004864 42 1 -0.000015567 -0.000007155 0.000021438 43 1 0.000019602 0.000002866 -0.000012996 44 1 -0.000001589 0.000019865 -0.000020208 45 1 -0.000015863 -0.000019863 0.000024658 46 1 -0.000015052 -0.000007850 0.000008324 47 1 0.000015212 0.000004408 -0.000005804 48 1 0.000008897 0.000008822 -0.000007543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232434 RMS 0.000054261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229305 RMS 0.000044568 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= -3.56D-06 DEPred=-6.68D-06 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 3.5953D-01 1.0094D-01 Trust test= 5.34D-01 RLast= 3.36D-02 DXMaxT set to 2.14D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00259 0.00343 0.00521 0.00682 0.00832 Eigenvalues --- 0.00956 0.01087 0.01245 0.01434 0.01610 Eigenvalues --- 0.01610 0.01686 0.01706 0.01742 0.01793 Eigenvalues --- 0.02001 0.02096 0.02104 0.02154 0.02160 Eigenvalues --- 0.02164 0.02188 0.02190 0.02201 0.02205 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02279 0.02290 0.02356 0.02403 0.02487 Eigenvalues --- 0.02552 0.02560 0.02582 0.03845 0.04548 Eigenvalues --- 0.04833 0.05403 0.05584 0.05642 0.05682 Eigenvalues --- 0.05880 0.06689 0.07226 0.09202 0.12577 Eigenvalues --- 0.14545 0.15833 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16021 0.16217 0.16893 Eigenvalues --- 0.17220 0.18614 0.19737 0.21517 0.21904 Eigenvalues --- 0.22303 0.22561 0.23230 0.23473 0.23673 Eigenvalues --- 0.23908 0.24208 0.24615 0.24767 0.24868 Eigenvalues --- 0.24993 0.24999 0.25000 0.25000 0.25236 Eigenvalues --- 0.26483 0.26662 0.28182 0.29047 0.29480 Eigenvalues --- 0.29671 0.31502 0.32729 0.33122 0.34284 Eigenvalues --- 0.34508 0.34525 0.34602 0.34823 0.35103 Eigenvalues --- 0.35222 0.35385 0.35472 0.35492 0.35512 Eigenvalues --- 0.35616 0.35678 0.35712 0.35934 0.36025 Eigenvalues --- 0.36084 0.38390 0.40023 0.41914 0.42526 Eigenvalues --- 0.43064 0.43176 0.44625 0.45340 0.45911 Eigenvalues --- 0.46659 0.46835 0.47255 0.47424 0.47609 Eigenvalues --- 0.47850 0.48078 0.48240 0.49452 0.51964 Eigenvalues --- 0.53037 0.53304 0.54743 0.56191 0.59826 Eigenvalues --- 0.61737 0.65196 1.28061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.60981278D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.21830 0.19249 0.16868 0.16037 0.26016 Iteration 1 RMS(Cart)= 0.00415028 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30115 -0.00003 0.00101 -0.00104 -0.00004 3.30112 R2 3.24413 0.00004 0.00065 -0.00061 0.00004 3.24418 R3 2.55827 -0.00000 0.00069 -0.00070 -0.00000 2.55826 R4 2.53131 -0.00004 -0.00117 0.00115 -0.00001 2.53129 R5 2.65479 0.00010 -0.00074 0.00081 0.00007 2.65486 R6 1.83732 0.00008 -0.00004 0.00008 0.00004 1.83737 R7 2.55668 0.00019 0.00014 -0.00004 0.00010 2.55678 R8 2.73750 0.00009 -0.00071 0.00078 0.00007 2.73757 R9 2.53548 -0.00006 0.00063 -0.00067 -0.00003 2.53544 R10 2.44896 -0.00005 -0.00077 0.00075 -0.00002 2.44894 R11 2.60549 -0.00002 -0.00006 0.00004 -0.00002 2.60547 R12 2.49849 -0.00001 0.00003 -0.00004 -0.00000 2.49849 R13 2.49792 0.00009 -0.00081 0.00085 0.00004 2.49796 R14 2.56046 -0.00008 -0.00019 0.00015 -0.00005 2.56041 R15 2.19140 -0.00006 -0.00012 0.00011 -0.00001 2.19139 R16 2.94565 0.00003 0.00105 -0.00100 0.00005 2.94570 R17 2.92700 0.00002 0.00006 -0.00003 0.00003 2.92703 R18 2.90255 0.00001 0.00009 -0.00011 -0.00002 2.90252 R19 2.89504 0.00004 0.00017 -0.00015 0.00002 2.89507 R20 2.84776 0.00003 -0.00007 0.00010 0.00003 2.84779 R21 2.06702 0.00007 0.00028 -0.00023 0.00006 2.06708 R22 2.06316 0.00001 0.00008 -0.00008 -0.00000 2.06316 R23 2.05824 -0.00002 0.00003 -0.00003 -0.00001 2.05823 R24 2.63312 -0.00002 -0.00036 0.00034 -0.00002 2.63309 R25 2.63576 0.00000 0.00017 -0.00018 -0.00001 2.63575 R26 2.06059 -0.00001 -0.00007 0.00006 -0.00002 2.06057 R27 2.06474 0.00000 -0.00002 0.00003 0.00001 2.06475 R28 2.06463 0.00000 -0.00001 0.00002 0.00000 2.06463 R29 2.61480 -0.00000 -0.00019 0.00019 -0.00000 2.61480 R30 2.62742 0.00002 -0.00027 0.00028 0.00002 2.62744 R31 2.04669 -0.00002 0.00000 -0.00001 -0.00001 2.04668 R32 2.58405 -0.00002 -0.00016 0.00015 -0.00001 2.58404 R33 2.78865 0.00000 0.00006 -0.00006 0.00000 2.78865 R34 2.61941 0.00001 0.00023 -0.00023 0.00001 2.61942 R35 2.04542 -0.00001 0.00002 -0.00002 -0.00001 2.04542 R36 2.61756 -0.00003 0.00022 -0.00024 -0.00002 2.61754 R37 2.04674 -0.00000 0.00007 -0.00007 -0.00000 2.04673 R38 2.04160 0.00002 0.00011 -0.00009 0.00002 2.04162 R39 2.04050 0.00000 0.00001 -0.00001 0.00000 2.04050 R40 2.64559 -0.00004 -0.00029 0.00026 -0.00003 2.64557 R41 2.64530 -0.00000 0.00022 -0.00023 -0.00001 2.64529 R42 2.04134 0.00003 0.00003 -0.00001 0.00002 2.04136 R43 2.61837 -0.00003 -0.00016 0.00015 -0.00001 2.61836 R44 2.04940 0.00003 0.00018 -0.00015 0.00003 2.04943 R45 2.61919 0.00000 -0.00022 0.00022 0.00001 2.61920 R46 2.04775 0.00001 0.00001 -0.00000 0.00001 2.04775 R47 2.64460 -0.00000 0.00001 -0.00002 -0.00001 2.64459 R48 2.04853 0.00001 0.00010 -0.00009 0.00001 2.04854 R49 2.64368 -0.00002 -0.00005 0.00003 -0.00002 2.64367 R50 2.04865 0.00001 0.00014 -0.00013 0.00001 2.04866 R51 2.71315 0.00003 0.00004 -0.00001 0.00002 2.71317 A1 1.56031 0.00002 -0.00030 0.00033 0.00003 1.56034 A2 1.87666 0.00014 0.00092 -0.00069 0.00024 1.87690 A3 2.09625 0.00021 -0.00016 0.00039 0.00023 2.09649 A4 1.91027 -0.00012 -0.00034 0.00022 -0.00012 1.91014 A5 2.26910 -0.00008 0.00051 -0.00059 -0.00008 2.26902 A6 1.95390 0.00005 0.00067 -0.00063 0.00005 1.95395 A7 1.79062 0.00019 0.00045 -0.00021 0.00024 1.79086 A8 1.78960 0.00021 0.00089 -0.00065 0.00024 1.78984 A9 1.87495 -0.00000 0.00077 -0.00070 0.00008 1.87503 A10 1.90154 0.00004 0.00042 -0.00021 0.00021 1.90174 A11 1.92965 0.00005 0.00027 -0.00007 0.00020 1.92985 A12 1.92502 -0.00002 -0.00036 0.00027 -0.00009 1.92494 A13 1.90948 -0.00003 -0.00101 0.00080 -0.00021 1.90926 A14 1.92269 -0.00003 -0.00007 -0.00011 -0.00018 1.92251 A15 1.94323 0.00002 -0.00023 0.00027 0.00004 1.94327 A16 1.95845 0.00001 -0.00031 0.00043 0.00012 1.95857 A17 1.85649 -0.00001 -0.00038 0.00034 -0.00004 1.85645 A18 1.92478 -0.00000 -0.00010 0.00014 0.00004 1.92482 A19 1.90172 0.00000 0.00089 -0.00094 -0.00006 1.90166 A20 1.87590 -0.00002 0.00019 -0.00030 -0.00012 1.87578 A21 1.93291 0.00014 0.00028 -0.00009 0.00019 1.93311 A22 1.89719 0.00002 0.00022 0.00001 0.00022 1.89741 A23 1.87924 -0.00011 0.00024 -0.00055 -0.00031 1.87893 A24 1.89741 -0.00004 -0.00060 0.00065 0.00005 1.89746 A25 1.94808 -0.00003 -0.00031 0.00016 -0.00015 1.94793 A26 1.90831 0.00002 0.00019 -0.00019 0.00001 1.90831 A27 2.14693 -0.00009 0.00020 -0.00032 -0.00012 2.14681 A28 2.10522 0.00009 -0.00011 0.00021 0.00010 2.10532 A29 2.03103 0.00001 -0.00009 0.00011 0.00002 2.03105 A30 1.92233 -0.00005 -0.00118 0.00108 -0.00009 1.92224 A31 1.92869 0.00003 0.00021 -0.00017 0.00004 1.92873 A32 1.91935 0.00001 0.00019 -0.00017 0.00002 1.91937 A33 1.90119 0.00001 0.00041 -0.00039 0.00002 1.90121 A34 1.89850 0.00001 0.00022 -0.00021 0.00001 1.89851 A35 1.89321 -0.00001 0.00016 -0.00015 0.00000 1.89321 A36 1.98579 -0.00003 -0.00026 0.00022 -0.00004 1.98575 A37 2.11444 -0.00000 0.00061 -0.00060 0.00001 2.11445 A38 2.18294 0.00003 -0.00036 0.00038 0.00003 2.18297 A39 2.08230 -0.00003 -0.00014 0.00009 -0.00004 2.08225 A40 2.04172 0.00004 0.00000 0.00006 0.00006 2.04179 A41 2.15914 -0.00001 0.00013 -0.00015 -0.00002 2.15913 A42 2.13238 -0.00001 -0.00009 0.00008 -0.00001 2.13237 A43 2.05712 -0.00000 -0.00102 0.00101 -0.00001 2.05711 A44 2.09366 0.00001 0.00111 -0.00108 0.00002 2.09368 A45 2.00306 0.00000 -0.00029 0.00028 -0.00000 2.00306 A46 2.07148 0.00002 -0.00024 0.00026 0.00002 2.07149 A47 2.20855 -0.00002 0.00053 -0.00055 -0.00001 2.20854 A48 2.04705 0.00002 0.00027 -0.00026 0.00002 2.04707 A49 2.11239 -0.00000 0.00014 -0.00014 0.00000 2.11240 A50 2.12373 -0.00001 -0.00041 0.00039 -0.00002 2.12372 A51 2.06749 0.00000 0.00040 -0.00040 0.00000 2.06749 A52 2.12089 0.00000 0.00036 -0.00035 0.00001 2.12090 A53 2.09481 -0.00001 -0.00076 0.00075 -0.00001 2.09479 A54 1.92919 -0.00005 -0.00029 0.00023 -0.00006 1.92913 A55 2.14057 0.00003 -0.00019 0.00025 0.00005 2.14062 A56 2.21341 0.00002 0.00049 -0.00048 0.00001 2.21343 A57 1.92169 -0.00004 0.00017 -0.00021 -0.00004 1.92165 A58 2.11152 0.00004 0.00054 -0.00048 0.00006 2.11157 A59 2.24990 -0.00000 -0.00070 0.00068 -0.00002 2.24988 A60 2.06889 -0.00000 0.00031 -0.00031 -0.00001 2.06888 A61 2.08504 0.00001 0.00032 -0.00031 0.00002 2.08505 A62 2.12926 -0.00001 -0.00063 0.00062 -0.00001 2.12925 A63 2.12290 -0.00002 0.00016 -0.00017 -0.00001 2.12289 A64 2.08267 0.00001 -0.00031 0.00031 0.00001 2.08268 A65 2.07762 0.00001 0.00015 -0.00015 0.00000 2.07762 A66 2.00494 -0.00023 -0.00071 0.00042 -0.00029 2.00465 A67 2.12309 0.00011 0.00037 -0.00023 0.00014 2.12323 A68 2.15514 0.00012 0.00034 -0.00019 0.00014 2.15529 A69 2.10737 0.00000 -0.00004 0.00004 0.00000 2.10737 A70 2.10109 -0.00002 -0.00028 0.00025 -0.00003 2.10106 A71 2.07465 0.00002 0.00032 -0.00029 0.00003 2.07468 A72 2.10638 -0.00002 -0.00040 0.00037 -0.00003 2.10635 A73 2.07561 -0.00001 -0.00068 0.00066 -0.00002 2.07559 A74 2.10120 0.00003 0.00108 -0.00104 0.00005 2.10125 A75 2.08931 0.00002 0.00023 -0.00020 0.00003 2.08934 A76 2.10063 0.00000 0.00038 -0.00037 0.00002 2.10065 A77 2.09322 -0.00002 -0.00061 0.00057 -0.00004 2.09318 A78 2.09021 0.00003 0.00051 -0.00047 0.00004 2.09025 A79 2.10028 -0.00000 0.00018 -0.00018 -0.00000 2.10028 A80 2.09269 -0.00002 -0.00069 0.00065 -0.00004 2.09265 A81 2.09545 -0.00003 -0.00045 0.00040 -0.00005 2.09540 A82 2.09270 0.00001 0.00008 -0.00006 0.00002 2.09271 A83 2.09504 0.00002 0.00037 -0.00034 0.00003 2.09506 A84 3.14069 -0.00000 -0.00012 0.00005 -0.00007 3.14063 A85 3.14074 0.00001 0.00006 0.00004 0.00010 3.14084 D1 0.00685 -0.00000 0.00007 -0.00009 -0.00002 0.00683 D2 -3.13933 -0.00001 0.00070 -0.00085 -0.00015 -3.13949 D3 -0.00601 0.00001 0.00028 -0.00009 0.00018 -0.00583 D4 3.12295 -0.00000 0.00036 -0.00035 0.00001 3.12296 D5 -2.82775 0.00000 0.00344 -0.00353 -0.00009 -2.82784 D6 -0.74238 -0.00001 0.00368 -0.00372 -0.00003 -0.74242 D7 1.37294 0.00001 0.00403 -0.00403 0.00001 1.37295 D8 3.03409 0.00001 0.00024 -0.00010 0.00013 3.03422 D9 0.01158 0.00000 0.00009 -0.00021 -0.00012 0.01147 D10 -1.03451 -0.00002 -0.00301 0.00288 -0.00013 -1.03464 D11 1.04888 0.00003 -0.00344 0.00362 0.00018 1.04906 D12 3.11437 0.00001 -0.00296 0.00309 0.00014 3.11451 D13 1.96030 -0.00001 -0.00291 0.00309 0.00018 1.96048 D14 -2.23950 0.00003 -0.00334 0.00384 0.00050 -2.23900 D15 -0.17401 0.00001 -0.00286 0.00331 0.00045 -0.17356 D16 -0.01796 0.00000 -0.00006 0.00019 0.00013 -0.01783 D17 3.12862 0.00001 -0.00079 0.00089 0.00010 3.12873 D18 -3.02496 -0.00003 -0.00016 -0.00003 -0.00018 -3.02514 D19 0.12162 -0.00002 -0.00088 0.00067 -0.00021 0.12142 D20 -0.00561 -0.00001 -0.00039 0.00024 -0.00015 -0.00576 D21 3.14078 -0.00000 -0.00105 0.00104 -0.00001 3.14077 D22 0.00081 0.00002 0.00063 -0.00032 0.00030 0.00111 D23 -3.12704 0.00001 0.00024 -0.00015 0.00008 -3.12695 D24 -0.00184 -0.00000 -0.00010 0.00017 0.00007 -0.00177 D25 3.13392 0.00000 -0.00013 0.00016 0.00004 3.13396 D26 0.01555 0.00000 0.00001 -0.00009 -0.00008 0.01548 D27 -3.13129 -0.00001 0.00077 -0.00082 -0.00005 -3.13134 D28 -0.00846 0.00000 0.00005 -0.00005 0.00000 -0.00846 D29 3.13909 -0.00000 0.00008 -0.00005 0.00003 3.13912 D30 -0.90814 0.00001 0.00272 -0.00185 0.00086 -0.90728 D31 1.25884 0.00003 0.00218 -0.00115 0.00104 1.25988 D32 -2.97768 0.00000 0.00201 -0.00107 0.00094 -2.97674 D33 -2.97843 -0.00002 0.00195 -0.00134 0.00061 -2.97782 D34 -0.81145 -0.00000 0.00142 -0.00063 0.00079 -0.81066 D35 1.23521 -0.00003 0.00124 -0.00055 0.00069 1.23590 D36 1.18722 0.00005 0.00292 -0.00190 0.00103 1.18825 D37 -2.92898 0.00007 0.00239 -0.00119 0.00120 -2.92778 D38 -0.88232 0.00005 0.00221 -0.00111 0.00110 -0.88121 D39 1.23231 0.00011 0.00236 0.00284 0.00520 1.23751 D40 -0.85094 0.00003 0.00230 0.00248 0.00478 -0.84616 D41 -2.95728 0.00005 0.00265 0.00219 0.00484 -2.95244 D42 -2.99691 0.00012 0.00335 0.00202 0.00537 -2.99154 D43 1.20302 0.00004 0.00329 0.00166 0.00495 1.20798 D44 -0.90331 0.00006 0.00363 0.00137 0.00500 -0.89831 D45 -0.88726 0.00005 0.00181 0.00312 0.00493 -0.88233 D46 -2.97051 -0.00003 0.00175 0.00277 0.00452 -2.96600 D47 1.20633 -0.00002 0.00209 0.00247 0.00457 1.21090 D48 -3.05899 -0.00005 -0.00174 -0.00039 -0.00212 -3.06111 D49 0.07855 -0.00004 -0.00115 -0.00076 -0.00191 0.07664 D50 1.16269 -0.00006 -0.00223 0.00002 -0.00221 1.16048 D51 -1.98296 -0.00005 -0.00164 -0.00036 -0.00199 -1.98495 D52 -0.95625 0.00001 -0.00109 -0.00076 -0.00185 -0.95810 D53 2.18129 0.00002 -0.00049 -0.00114 -0.00164 2.17965 D54 1.11727 0.00001 0.00061 -0.00047 0.00015 1.11742 D55 -0.98417 0.00001 0.00072 -0.00057 0.00016 -0.98401 D56 -3.07377 0.00000 0.00027 -0.00016 0.00012 -3.07365 D57 -1.06862 -0.00001 0.00126 -0.00133 -0.00007 -1.06868 D58 3.11312 -0.00001 0.00137 -0.00142 -0.00006 3.11307 D59 1.02353 -0.00002 0.00092 -0.00101 -0.00010 1.02343 D60 -3.12371 0.00001 0.00056 -0.00047 0.00009 -3.12362 D61 1.05804 0.00001 0.00067 -0.00057 0.00010 1.05813 D62 -1.03156 -0.00000 0.00022 -0.00016 0.00006 -1.03150 D63 1.92878 -0.00002 -0.00153 0.00155 0.00002 1.92879 D64 -1.21795 -0.00002 -0.00083 0.00069 -0.00013 -1.21809 D65 -2.17720 0.00002 -0.00213 0.00232 0.00018 -2.17702 D66 0.95925 0.00001 -0.00143 0.00146 0.00003 0.95929 D67 -0.10626 0.00001 -0.00101 0.00107 0.00007 -0.10620 D68 3.03019 -0.00000 -0.00030 0.00022 -0.00008 3.03011 D69 -0.00143 -0.00003 0.00059 -0.00080 -0.00022 -0.00165 D70 3.13318 0.00001 0.00077 -0.00068 0.00009 3.13327 D71 -3.13913 -0.00004 0.00002 -0.00044 -0.00042 -3.13955 D72 -0.00452 -0.00001 0.00020 -0.00031 -0.00011 -0.00464 D73 -3.13513 -0.00001 -0.00095 0.00083 -0.00012 -3.13525 D74 0.01441 -0.00001 -0.00109 0.00095 -0.00015 0.01427 D75 0.00267 0.00000 -0.00039 0.00047 0.00008 0.00275 D76 -3.13098 0.00000 -0.00054 0.00059 0.00005 -3.13092 D77 3.13762 0.00003 0.00025 0.00012 0.00036 3.13799 D78 -0.00206 0.00003 0.00026 0.00002 0.00028 -0.00178 D79 0.00287 0.00000 0.00007 -0.00001 0.00006 0.00293 D80 -3.13681 -0.00000 0.00008 -0.00011 -0.00002 -3.13683 D81 0.00065 0.00000 0.00031 -0.00031 -0.00000 0.00065 D82 -3.14111 -0.00000 -0.00005 0.00000 -0.00005 -3.14116 D83 3.13413 0.00000 0.00045 -0.00042 0.00002 3.13416 D84 -0.00762 -0.00000 0.00009 -0.00011 -0.00002 -0.00765 D85 0.00434 -0.00002 -0.00056 0.00025 -0.00031 0.00403 D86 -3.12333 -0.00001 -0.00067 0.00054 -0.00013 -3.12345 D87 3.13092 -0.00001 -0.00014 0.00007 -0.00007 3.13085 D88 0.00325 0.00000 -0.00025 0.00036 0.00011 0.00336 D89 -2.93919 0.00002 -0.00195 0.00237 0.00041 -2.93878 D90 0.20398 0.00002 -0.00136 0.00188 0.00051 0.20450 D91 0.21794 0.00000 -0.00239 0.00256 0.00017 0.21811 D92 -2.92207 0.00001 -0.00179 0.00206 0.00027 -2.92180 D93 3.14137 0.00000 0.00008 -0.00003 0.00005 3.14141 D94 0.00079 0.00000 -0.00017 0.00019 0.00002 0.00081 D95 -0.00215 0.00001 0.00006 0.00007 0.00013 -0.00202 D96 3.14045 0.00001 -0.00018 0.00029 0.00011 3.14056 D97 3.14015 -0.00001 -0.00026 0.00019 -0.00008 3.14007 D98 -0.00247 -0.00000 -0.00002 -0.00004 -0.00005 -0.00252 D99 -0.00128 -0.00000 0.00009 -0.00012 -0.00003 -0.00131 D100 3.13928 0.00000 0.00034 -0.00035 -0.00001 3.13928 D101 -3.13031 0.00001 0.00056 -0.00047 0.00009 -3.13022 D102 0.02511 0.00001 0.00064 -0.00054 0.00010 0.02521 D103 0.00970 -0.00000 -0.00003 0.00002 -0.00001 0.00969 D104 -3.11806 -0.00000 0.00005 -0.00005 0.00000 -3.11805 D105 3.13212 -0.00001 -0.00063 0.00054 -0.00009 3.13203 D106 -0.00793 -0.00001 -0.00077 0.00068 -0.00009 -0.00802 D107 -0.00794 0.00000 -0.00005 0.00006 0.00000 -0.00793 D108 3.13520 0.00000 -0.00020 0.00020 0.00001 3.13521 D109 -0.00487 0.00000 0.00016 -0.00014 0.00001 -0.00485 D110 -3.13977 -0.00000 -0.00001 0.00000 -0.00001 -3.13978 D111 3.12310 0.00000 0.00008 -0.00008 -0.00000 3.12310 D112 -0.01181 -0.00000 -0.00009 0.00007 -0.00002 -0.01183 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00136 D114 -3.13873 0.00000 0.00014 -0.00011 0.00002 -3.13871 D115 3.14139 -0.00000 0.00015 -0.00015 -0.00001 3.14138 D116 0.00129 0.00000 0.00028 -0.00026 0.00002 0.00131 D117 -0.00185 -0.00000 -0.00021 0.00019 -0.00001 -0.00186 D118 -3.14031 -0.00000 -0.00036 0.00032 -0.00004 -3.14035 D119 3.13309 0.00000 -0.00003 0.00004 0.00001 3.13310 D120 -0.00537 -0.00000 -0.00019 0.00017 -0.00002 -0.00540 D121 0.00358 0.00000 0.00013 -0.00012 0.00001 0.00359 D122 -3.14114 0.00000 0.00028 -0.00024 0.00004 -3.14110 D123 -3.13949 -0.00000 -0.00001 -0.00001 -0.00002 -3.13951 D124 -0.00103 0.00000 0.00015 -0.00013 0.00001 -0.00102 Item Value Threshold Converged? Maximum Force 0.000229 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.034015 0.000006 NO RMS Displacement 0.004148 0.000004 NO Predicted change in Energy=-2.163116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753481 -1.716059 2.595963 2 9 0 -3.550731 -0.964967 1.774969 3 9 0 -6.992005 -0.945181 -1.391695 4 8 0 -0.813075 0.226533 -1.272992 5 7 0 -2.104105 2.015158 0.702229 6 7 0 1.551345 -1.060538 0.252883 7 7 0 -1.836970 2.725707 -0.417745 8 7 0 -3.648604 3.564738 0.632949 9 7 0 8.616270 1.010486 -1.670596 10 6 0 -1.509967 -0.226567 -0.140403 11 6 0 -0.880700 -1.589043 0.280941 12 6 0 -1.351758 0.812801 0.997063 13 6 0 -2.996714 -0.430889 -0.467470 14 6 0 -0.814874 -2.561916 -0.900678 15 6 0 0.484938 -1.420241 0.895390 16 6 0 -3.942969 -0.786034 0.491677 17 6 0 -3.467940 -0.259877 -1.769050 18 6 0 2.652376 -0.990672 1.079812 19 6 0 -5.286959 -0.964531 0.215220 20 6 0 -4.807790 -0.429226 -2.099635 21 6 0 -3.191059 2.521774 1.303917 22 6 0 2.408169 -1.309176 2.387000 23 6 0 -5.696214 -0.778577 -1.096002 24 6 0 3.945942 -0.575671 0.503513 25 6 0 -2.789889 3.642211 -0.412228 26 6 0 5.143938 -0.710662 1.215208 27 6 0 3.979138 -0.031347 -0.785719 28 6 0 6.346650 -0.302520 0.661381 29 6 0 5.177041 0.378210 -1.349943 30 6 0 6.366810 0.245729 -0.626056 31 6 0 7.610949 0.668611 -1.204553 32 1 0 -1.537232 -2.007262 1.049426 33 1 0 -0.295646 1.074033 1.088525 34 1 0 -1.710762 0.423566 1.948850 35 1 0 -0.149840 -2.171636 -1.671650 36 1 0 -1.808339 -2.709359 -1.330918 37 1 0 -0.435326 -3.530251 -0.566093 38 1 0 -0.993022 1.177419 -1.366743 39 1 0 -2.751113 0.006485 -2.536007 40 1 0 -5.985827 -1.236598 0.995685 41 1 0 -5.162114 -0.294083 -3.114161 42 1 0 -3.600373 2.106806 2.213578 43 1 0 3.091948 -1.315370 3.222668 44 1 0 -2.860028 4.391710 -1.186989 45 1 0 5.146314 -1.149628 2.206908 46 1 0 3.051519 0.066741 -1.337213 47 1 0 7.270842 -0.411502 1.217382 48 1 0 5.195874 0.801480 -2.347824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445718 0.000000 3 F 8.745755 4.676593 0.000000 4 O 4.603974 4.266674 6.290166 0.000000 5 N 5.066952 3.482045 6.086025 2.960986 0.000000 6 N 2.560531 5.325135 8.700964 3.094403 4.798347 7 N 5.960047 4.622342 6.402998 2.832963 1.352991 8 N 7.149727 4.672474 5.967988 4.776657 2.188944 9 N 9.352060 12.798837 15.732790 9.470227 11.025702 10 C 3.850907 2.894582 5.668764 1.404890 2.467460 11 C 2.836549 3.122604 6.368698 2.390732 3.829421 12 C 3.658367 2.932760 6.372523 2.405627 1.448659 13 C 5.010014 2.370803 4.132922 2.418543 2.854486 14 C 3.924501 4.146595 6.404052 2.813196 5.018071 15 C 1.746875 4.155426 7.833334 3.016386 4.306091 16 C 5.229685 1.353774 3.587345 3.733040 3.357444 17 C 6.244534 3.614426 3.609858 2.744263 3.625334 18 C 2.535883 6.241990 9.956130 4.361953 5.639299 19 C 6.536027 2.333946 2.343018 4.863029 4.387059 20 C 7.391367 4.108500 2.353335 4.131719 4.597322 21 C 5.931948 3.536752 5.808037 4.190871 1.341699 22 C 1.716744 6.000129 10.137766 5.111787 5.852373 23 C 7.490530 3.588915 1.339503 4.988649 4.893039 24 C 3.983797 7.613689 11.107072 5.142737 6.584448 25 C 7.093360 5.156433 6.297722 4.039253 2.087970 26 C 4.710989 8.716379 12.414993 6.523456 7.760629 27 C 4.967785 8.007977 11.025801 4.823820 6.588476 28 C 6.084755 9.981837 13.511028 7.435278 8.762908 29 C 6.286814 9.367135 12.240866 5.992530 7.739903 30 C 6.763097 10.275618 13.433630 7.208997 8.755091 31 C 8.194842 11.667443 14.693047 8.435893 9.991560 32 H 2.779198 2.380540 6.069731 3.302708 4.076979 33 H 3.340307 3.901833 7.420913 2.561787 2.074961 34 H 3.327048 2.311654 6.397205 3.350364 2.059598 35 H 4.385894 4.990120 6.956853 2.519925 5.194583 36 H 4.792699 3.965523 5.475986 3.100544 5.151915 37 H 3.834469 4.665513 7.096073 3.841332 5.928324 38 H 5.208217 4.582799 6.363478 0.972293 2.493383 39 H 6.448756 4.490838 4.494473 2.323708 3.865173 40 H 6.943273 2.571140 2.607087 5.834811 5.072258 41 H 8.343968 5.191362 2.596020 4.751325 5.408220 42 H 5.806597 3.103326 5.815134 4.843617 2.128706 43 H 2.453923 6.807628 11.095743 6.151231 6.666633 44 H 8.041954 6.159891 6.752595 4.641779 3.128669 45 H 4.446256 8.709723 12.662170 7.036892 8.052857 46 H 4.891751 7.371554 10.094520 3.868429 5.876743 47 H 6.788103 10.850053 14.509338 8.482851 9.697612 48 H 7.107312 9.829591 12.349470 6.131337 8.004094 6 7 8 9 10 6 N 0.000000 7 N 5.125044 0.000000 8 N 6.969728 2.256092 0.000000 9 N 7.609342 10.666857 12.738040 0.000000 10 C 3.197157 2.983249 4.421068 10.315642 0.000000 11 C 2.488965 4.474336 5.860603 10.037853 1.558797 12 C 3.534291 2.428234 3.602948 10.320710 1.548918 13 C 4.647602 3.363269 4.195345 11.763778 1.535948 14 C 3.030483 5.407112 6.922278 10.114411 2.552455 15 C 1.295926 4.929956 6.481132 8.866299 2.545068 16 C 5.506347 4.194593 4.363007 12.870019 2.575272 17 C 5.470145 3.660573 4.519946 12.151199 2.547009 18 C 1.378755 6.017340 7.788055 6.865669 4.404303 19 C 6.839082 5.091260 4.834561 14.168866 3.864806 20 C 6.809661 4.648454 4.976191 13.507857 3.841262 21 C 6.035564 2.199833 1.321863 12.269667 3.530653 22 C 2.313099 6.493696 7.969708 7.770807 4.786606 23 C 7.377404 5.256786 5.103563 14.435307 4.329266 24 C 2.456015 6.722342 8.650831 5.390232 5.504857 25 C 6.434636 1.322145 1.354913 11.773272 4.084059 26 C 3.735667 7.950361 9.794227 4.831905 6.807825 27 C 2.834098 6.447004 8.551427 4.834399 5.530354 28 C 4.872003 8.792401 10.717351 3.509028 7.897788 29 C 4.217194 7.454937 9.590508 3.511536 6.822377 30 C 5.066317 8.572962 10.625885 2.595378 7.905854 31 C 6.467834 9.701231 11.770365 1.159631 9.226314 32 H 3.327172 4.964215 5.973151 10.936130 2.141801 33 H 2.943818 2.715246 4.201606 9.329471 2.162499 34 H 3.964873 3.304021 3.918391 10.958670 2.197265 35 H 2.798641 5.329414 7.103416 9.325801 2.824527 36 H 4.063804 5.511320 6.826979 11.073621 2.769586 37 H 3.273692 6.412771 7.880465 10.186736 3.500056 38 H 3.755721 2.002509 4.092698 9.615544 1.934507 39 H 5.237135 3.566071 4.848602 11.444402 2.708076 40 H 7.575731 5.908524 5.352291 15.012650 4.726963 41 H 7.549501 5.238929 5.587669 13.915087 4.710199 42 H 6.357404 3.227458 2.150879 12.866044 3.918629 43 H 3.355298 7.340106 8.715340 7.737685 5.802876 44 H 7.159641 2.100941 2.148932 11.973803 4.924073 45 H 4.092671 8.406740 10.102138 5.633979 7.118145 46 H 2.459611 5.640288 7.810837 5.654047 4.724991 47 H 5.836450 9.770770 11.635564 3.488932 8.887091 48 H 4.849060 7.542463 9.733724 3.493054 7.134276 11 12 13 14 15 11 C 0.000000 12 C 2.550213 0.000000 13 C 2.525659 2.529328 0.000000 14 C 1.532005 3.908757 3.080483 0.000000 15 C 1.506987 2.893142 3.867571 2.493751 0.000000 16 C 3.172810 3.086432 1.393373 3.857122 4.491277 17 C 3.558505 3.644207 1.394780 3.618317 4.906214 18 C 3.671359 4.392318 5.883847 4.291034 2.217280 19 C 4.450781 4.388165 2.448686 4.878157 5.829675 20 C 4.736491 4.803782 2.438024 4.682867 6.161595 21 C 4.825252 2.529382 3.448739 6.029130 5.405491 22 C 3.915415 4.535611 6.175123 4.771393 2.436402 23 C 5.073657 5.078159 2.793428 5.200570 6.525643 24 C 4.936896 5.498825 7.011722 5.346241 3.584050 25 C 5.611730 3.472734 4.078722 6.529201 6.169505 26 C 6.159600 6.675522 8.317445 6.588744 4.723564 27 C 5.213656 5.684132 6.994528 5.422135 4.118809 28 C 7.350814 7.786020 9.412185 7.670223 5.971911 29 C 6.574656 6.951441 8.260973 6.689487 5.503797 30 C 7.530965 7.907741 9.389278 7.715884 6.299735 31 C 8.911330 9.230277 10.689935 9.029016 7.717065 32 H 1.093852 2.826642 2.629831 2.152289 2.111278 33 H 2.843669 1.091778 3.461456 4.176919 2.620690 34 H 2.742539 1.089168 2.867467 4.223213 3.054588 35 H 2.164760 4.180132 3.547526 1.090407 2.749042 36 H 2.171108 4.246596 2.710942 1.092620 3.446359 37 H 2.164281 4.705891 4.022000 1.092555 2.726712 38 H 3.221923 2.418515 2.722155 3.772476 3.748259 39 H 3.738897 3.884704 2.128489 3.608325 4.927683 40 H 5.166952 5.067014 3.424147 5.664929 6.474148 41 H 5.615527 5.713682 3.422375 5.379691 7.016690 42 H 4.979057 2.865419 3.740630 6.265346 5.555849 43 H 4.950817 5.406382 7.174346 5.815421 3.496244 44 H 6.468537 4.455732 4.877895 7.253796 7.021673 45 H 6.342503 6.894911 8.601034 6.869310 4.849921 46 H 4.563156 5.039276 6.130678 4.695679 3.712542 47 H 8.289220 8.711870 10.404893 8.630716 6.868021 48 H 7.039159 7.352542 8.495467 7.038164 6.135747 16 17 18 19 20 16 C 0.000000 17 C 2.369257 0.000000 18 C 6.624678 6.790313 0.000000 19 C 1.383690 2.782570 7.986317 0.000000 20 C 2.755019 1.390382 8.128849 2.423780 0.000000 21 C 3.488080 4.154199 6.821527 4.210984 4.786062 22 C 6.648525 7.273406 1.367415 8.003150 8.542498 23 C 2.365301 2.384795 8.630070 1.386136 1.385143 24 C 7.891724 7.760794 1.475689 9.245582 9.133764 25 C 4.664333 4.186527 7.301236 5.277416 4.847254 26 C 9.115978 9.125428 2.510899 10.481796 10.493058 27 C 8.059843 7.515194 2.482098 9.366604 8.893525 28 C 10.302371 10.111132 3.781044 11.660968 11.491771 29 C 9.376653 8.678624 3.761846 10.665271 10.045439 30 C 10.421391 9.913847 4.270327 11.746608 11.291531 31 C 11.768016 11.132049 5.706048 13.078186 12.499259 32 H 2.755005 3.837290 4.311288 3.980407 4.806592 33 H 4.137516 4.473086 3.599155 5.461832 5.725696 34 H 2.927325 4.168639 4.668220 4.209688 5.168082 35 H 4.581234 3.830679 4.100931 5.604229 4.991559 36 H 3.402599 2.991020 5.353829 4.187573 3.845340 37 H 4.577463 4.619437 4.323468 5.543620 5.575531 38 H 4.001382 2.890136 4.896446 5.052568 4.203675 39 H 3.348952 1.083058 6.577702 3.865571 2.147134 40 H 2.151813 3.864906 8.642113 1.082387 3.408904 41 H 3.838020 2.163497 8.896118 3.398509 1.083085 42 H 3.383909 4.634657 7.069418 4.033747 5.147147 43 H 7.564957 8.310442 2.211444 8.909204 9.566505 44 H 5.549750 4.727115 8.030880 6.045287 5.279027 45 H 9.256851 9.529180 2.741412 10.623290 10.869659 46 H 7.279762 6.541904 2.668230 8.544226 7.911764 47 H 11.243508 11.147340 4.656671 12.609858 12.525823 48 H 9.700588 8.747750 4.629242 10.935162 10.082138 21 22 23 24 25 21 C 0.000000 22 C 6.870269 0.000000 23 C 4.788291 8.837073 0.000000 24 C 7.821227 2.539744 9.776032 0.000000 25 C 2.088414 7.705305 5.334570 8.000034 0.000000 26 C 8.940284 3.035745 11.084006 1.399973 9.194655 27 C 7.892828 3.763900 9.709122 1.399825 7.710659 28 C 9.967817 4.416192 12.179721 2.421349 10.009490 29 C 9.036755 4.947593 10.937564 2.420908 8.660543 30 C 10.012893 5.212204 12.115551 2.794857 9.768672 31 C 11.243220 6.624184 13.386064 4.230603 10.846544 32 H 4.828259 4.224052 4.838353 5.693213 5.968428 33 H 3.244344 3.830971 6.113138 4.588554 3.881888 34 H 2.647582 4.489985 5.157528 5.923325 4.135080 35 H 6.334912 4.874412 5.747543 4.904474 6.508212 36 H 6.018225 5.793303 4.347261 6.405428 6.492294 37 H 6.907823 4.662553 5.960659 5.391578 7.550620 38 H 3.710941 5.642858 5.100904 5.564580 3.196096 39 H 4.611427 7.251562 3.370987 7.377543 4.210754 40 H 4.693730 8.508830 2.160744 9.965897 5.999918 41 H 5.597636 9.412884 2.143119 9.804262 5.331257 42 H 1.080379 6.913869 4.865316 8.189437 3.147890 43 H 7.607987 1.079784 9.806674 2.944531 8.508002 44 H 3.132229 8.545608 5.897804 8.593830 1.080242 45 H 9.154582 2.748696 11.340516 2.161451 9.633532 46 H 7.209198 4.022041 8.791790 2.144985 6.910979 47 H 10.865678 5.081280 13.176912 3.404631 10.968433 48 H 9.307807 5.885977 11.077058 3.404262 8.694176 26 27 28 29 30 26 C 0.000000 27 C 2.412869 0.000000 28 C 1.385576 2.787965 0.000000 29 C 2.786887 1.386022 2.424212 0.000000 30 C 2.408392 2.408991 1.399456 1.398968 0.000000 31 C 3.720723 3.722286 2.454232 2.455479 1.435747 32 H 6.807840 6.140223 8.075415 7.518572 8.387913 33 H 5.726278 4.796711 6.796870 6.031634 6.929227 34 H 6.986531 6.329280 8.191866 7.637142 8.479914 35 H 6.204230 4.734360 7.151294 5.914463 7.028772 36 H 7.668878 6.400303 8.733039 7.637341 8.721378 37 H 6.500100 5.637203 7.610528 6.883978 7.780146 38 H 6.920520 5.149862 7.757209 6.221632 7.455454 39 H 8.770276 6.954223 9.648216 8.024996 9.318887 40 H 11.144347 10.194438 12.372318 11.520382 12.546512 41 H 11.186227 9.436798 12.112244 10.510118 11.806699 42 H 9.241095 8.427127 10.351687 9.629628 10.529570 43 H 2.933638 4.301510 4.263701 5.303264 5.289086 44 H 9.791232 8.154671 10.498343 8.984945 10.131058 45 H 1.084511 3.401275 2.132381 3.871230 3.385604 46 H 3.390785 1.083625 3.871514 2.148260 3.395428 47 H 2.147841 3.871982 1.084040 3.405701 2.155804 48 H 3.870978 2.148073 3.405645 1.084102 2.155095 31 32 33 34 35 31 C 0.000000 32 H 9.794383 0.000000 33 H 8.242379 3.322265 0.000000 34 H 9.843693 2.597692 1.779275 0.000000 35 H 8.277380 3.058780 4.263120 4.720125 0.000000 36 H 10.007479 2.496493 4.738776 4.536697 1.776475 37 H 9.098385 2.478628 4.894559 4.856372 1.774710 38 H 8.620529 4.034381 2.554479 3.475141 3.467000 39 H 10.468214 4.287659 4.506242 4.622795 3.501135 40 H 13.904790 4.515175 6.142133 4.684106 6.484421 41 H 12.950850 5.780157 6.573951 6.169354 5.543369 42 H 11.808715 4.747353 3.640547 2.544407 6.730991 43 H 6.630071 5.160524 4.662575 5.264270 5.932684 44 H 11.113197 6.906388 4.770850 5.186566 7.117410 45 H 4.584592 6.837039 5.984177 7.039960 6.643565 46 H 4.600896 5.572628 4.254686 5.796970 3.920571 47 H 2.673590 8.953034 7.712013 9.049950 8.155433 48 H 2.675315 8.047674 6.483793 8.142840 6.154127 36 37 38 39 40 36 H 0.000000 37 H 1.773129 0.000000 38 H 3.971532 4.807725 0.000000 39 H 3.117190 4.663897 2.414362 0.000000 40 H 5.003350 6.205486 6.027988 4.947876 0.000000 41 H 4.501258 6.269607 4.753958 2.497505 4.296239 42 H 6.242619 7.037081 4.525564 5.262238 4.283924 43 H 6.833093 5.630459 6.630511 8.309694 9.347281 44 H 7.179969 8.307958 3.721518 4.589326 6.797980 45 H 7.957146 6.671702 7.475131 9.284460 11.198178 46 H 5.596873 5.068636 4.194376 5.925477 9.424157 47 H 9.705952 8.502493 8.803057 10.709912 13.284171 48 H 7.900575 7.324539 6.277443 7.988869 11.847499 41 42 43 44 45 41 H 0.000000 42 H 6.048810 0.000000 43 H 10.456002 7.583978 0.000000 44 H 5.565092 4.163262 9.351036 0.000000 45 H 11.632258 9.333217 2.297751 10.311474 0.000000 46 H 8.411392 7.811379 4.764912 7.326276 4.292844 47 H 13.166413 11.203463 4.722425 11.466751 2.457154 48 H 10.443919 9.994209 6.319647 8.895777 4.955286 46 47 48 46 H 0.000000 47 H 4.955538 0.000000 48 H 2.481820 4.299710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833258 0.0628854 0.0598339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6695474271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6273657702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000203 -0.000004 0.000146 Rot= 1.000000 0.000012 0.000015 0.000013 Ang= 0.00 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3374 445. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2215 2149. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757772 A.U. after 8 cycles NFock= 8 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 -0.000026543 0.000001351 -0.000043105 2 9 0.000022323 0.000021228 -0.000000033 3 9 0.000028503 0.000009880 0.000013650 4 8 0.000054381 0.000114512 -0.000003700 5 7 0.000002614 -0.000019364 0.000017894 6 7 0.000007506 -0.000039045 0.000054962 7 7 -0.000037014 -0.000017416 -0.000013000 8 7 0.000119626 -0.000088531 -0.000027216 9 7 -0.000038251 -0.000011955 0.000016823 10 6 0.000000367 -0.000013762 0.000011677 11 6 -0.000012135 0.000026629 -0.000029291 12 6 -0.000026834 0.000009977 0.000011457 13 6 -0.000025374 -0.000001108 -0.000016013 14 6 -0.000001146 -0.000036813 -0.000027425 15 6 -0.000000964 0.000028991 0.000026341 16 6 0.000000401 -0.000008605 0.000026063 17 6 0.000005371 0.000011139 0.000006827 18 6 -0.000032872 0.000020756 -0.000012786 19 6 0.000025527 0.000008446 -0.000002997 20 6 -0.000015176 -0.000013724 0.000018799 21 6 -0.000015603 -0.000025264 0.000070252 22 6 0.000035457 -0.000001495 0.000017542 23 6 -0.000033573 -0.000006708 -0.000044315 24 6 0.000034552 -0.000014932 0.000006947 25 6 -0.000006763 0.000091287 -0.000055410 26 6 0.000012589 0.000013385 -0.000031609 27 6 -0.000006795 0.000026772 -0.000022337 28 6 -0.000056399 -0.000010445 0.000003672 29 6 0.000003135 -0.000023591 0.000053132 30 6 0.000006246 0.000009361 -0.000024882 31 6 0.000053984 0.000019632 -0.000020201 32 1 0.000000830 -0.000014250 0.000014103 33 1 0.000016441 -0.000023932 0.000006932 34 1 -0.000025178 -0.000013075 0.000006477 35 1 0.000001278 0.000010279 0.000013252 36 1 0.000002932 -0.000005859 -0.000003051 37 1 0.000000929 -0.000001494 -0.000005931 38 1 -0.000048126 -0.000029245 -0.000024161 39 1 -0.000011689 -0.000002829 0.000010012 40 1 -0.000001501 0.000000708 -0.000005231 41 1 -0.000004137 0.000001054 0.000002952 42 1 -0.000020440 -0.000003171 0.000010446 43 1 0.000013927 0.000004488 -0.000010201 44 1 0.000000685 0.000009682 -0.000007968 45 1 -0.000011231 -0.000015431 0.000015938 46 1 -0.000009812 -0.000007402 0.000005610 47 1 0.000011763 0.000002501 -0.000003984 48 1 0.000006190 0.000007387 -0.000006911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119626 RMS 0.000027658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112847 RMS 0.000021976 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= -1.17D-06 DEPred=-2.16D-06 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 3.5953D-01 4.7578D-02 Trust test= 5.39D-01 RLast= 1.59D-02 DXMaxT set to 2.14D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00335 0.00434 0.00640 0.00683 0.00891 Eigenvalues --- 0.00981 0.01085 0.01249 0.01508 0.01610 Eigenvalues --- 0.01611 0.01689 0.01729 0.01760 0.01795 Eigenvalues --- 0.02001 0.02094 0.02105 0.02154 0.02160 Eigenvalues --- 0.02184 0.02189 0.02191 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02364 0.02415 0.02487 Eigenvalues --- 0.02554 0.02566 0.02800 0.03838 0.04749 Eigenvalues --- 0.04836 0.05397 0.05584 0.05635 0.05684 Eigenvalues --- 0.05901 0.06768 0.07502 0.09187 0.12688 Eigenvalues --- 0.14441 0.15786 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16011 0.16051 0.16248 0.16888 Eigenvalues --- 0.17326 0.18766 0.19867 0.21792 0.22256 Eigenvalues --- 0.22448 0.22544 0.23227 0.23562 0.23775 Eigenvalues --- 0.24147 0.24358 0.24558 0.24861 0.24975 Eigenvalues --- 0.24999 0.25000 0.25000 0.25196 0.26323 Eigenvalues --- 0.26668 0.27321 0.28536 0.29063 0.29624 Eigenvalues --- 0.29931 0.31092 0.32258 0.32798 0.34399 Eigenvalues --- 0.34511 0.34530 0.34613 0.34816 0.35129 Eigenvalues --- 0.35259 0.35365 0.35478 0.35492 0.35531 Eigenvalues --- 0.35616 0.35707 0.35746 0.35927 0.36013 Eigenvalues --- 0.36084 0.38891 0.40056 0.41929 0.42514 Eigenvalues --- 0.43100 0.43151 0.44257 0.45629 0.46188 Eigenvalues --- 0.46747 0.46918 0.47207 0.47411 0.47606 Eigenvalues --- 0.47816 0.48163 0.48264 0.49551 0.51798 Eigenvalues --- 0.53139 0.53222 0.54835 0.56232 0.60031 Eigenvalues --- 0.61702 0.65124 1.27998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.49152505D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50672 0.42676 0.15414 -0.07648 -0.03468 RFO-DIIS coefs: 0.02354 Iteration 1 RMS(Cart)= 0.00426052 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00002 0.00002 -0.00015 -0.00013 3.30099 R2 3.24418 0.00003 -0.00003 0.00016 0.00013 3.24431 R3 2.55826 0.00000 0.00001 0.00000 0.00001 2.55827 R4 2.53129 -0.00003 0.00000 -0.00006 -0.00006 2.53123 R5 2.65486 0.00005 -0.00011 0.00022 0.00010 2.65496 R6 1.83737 -0.00002 -0.00002 0.00005 0.00003 1.83739 R7 2.55678 0.00006 -0.00013 0.00024 0.00010 2.55689 R8 2.73757 -0.00006 -0.00004 0.00004 0.00001 2.73757 R9 2.53544 -0.00003 0.00007 -0.00010 -0.00003 2.53541 R10 2.44894 -0.00003 -0.00001 -0.00006 -0.00007 2.44888 R11 2.60547 -0.00002 -0.00005 -0.00008 -0.00013 2.60534 R12 2.49849 -0.00002 0.00003 -0.00002 0.00000 2.49850 R13 2.49796 -0.00000 -0.00010 0.00006 -0.00003 2.49792 R14 2.56041 -0.00001 -0.00001 -0.00011 -0.00013 2.56029 R15 2.19139 -0.00004 0.00000 -0.00005 -0.00005 2.19133 R16 2.94570 0.00001 -0.00020 0.00018 -0.00003 2.94567 R17 2.92703 -0.00005 -0.00007 0.00000 -0.00007 2.92696 R18 2.90252 0.00000 0.00006 -0.00015 -0.00010 2.90242 R19 2.89507 0.00004 -0.00002 0.00006 0.00003 2.89510 R20 2.84779 0.00002 -0.00008 0.00012 0.00004 2.84784 R21 2.06708 0.00002 -0.00001 0.00013 0.00013 2.06721 R22 2.06316 0.00001 0.00001 0.00000 0.00002 2.06318 R23 2.05823 0.00002 0.00001 0.00004 0.00004 2.05827 R24 2.63309 -0.00002 0.00004 -0.00010 -0.00006 2.63304 R25 2.63575 -0.00001 -0.00002 -0.00007 -0.00009 2.63566 R26 2.06057 -0.00001 0.00003 -0.00007 -0.00004 2.06053 R27 2.06475 -0.00000 -0.00001 0.00005 0.00003 2.06479 R28 2.06463 0.00000 0.00000 0.00002 0.00002 2.06465 R29 2.61480 -0.00001 0.00001 -0.00002 -0.00000 2.61479 R30 2.62744 0.00001 -0.00001 0.00006 0.00005 2.62750 R31 2.04668 -0.00002 0.00001 -0.00002 -0.00001 2.04667 R32 2.58404 -0.00001 0.00002 -0.00002 0.00000 2.58404 R33 2.78865 0.00000 -0.00003 -0.00000 -0.00003 2.78862 R34 2.61942 0.00001 -0.00002 0.00003 0.00000 2.61942 R35 2.04542 -0.00000 -0.00000 -0.00002 -0.00002 2.04539 R36 2.61754 -0.00002 -0.00001 -0.00006 -0.00007 2.61747 R37 2.04673 -0.00000 -0.00001 -0.00002 -0.00002 2.04671 R38 2.04162 0.00002 -0.00002 0.00007 0.00005 2.04167 R39 2.04050 0.00000 -0.00001 -0.00000 -0.00001 2.04048 R40 2.64557 -0.00002 -0.00000 -0.00010 -0.00011 2.64546 R41 2.64529 0.00000 -0.00006 -0.00005 -0.00011 2.64518 R42 2.04136 0.00001 -0.00003 0.00007 0.00004 2.04140 R43 2.61836 -0.00002 0.00002 -0.00004 -0.00002 2.61834 R44 2.04943 0.00002 -0.00001 0.00009 0.00008 2.04951 R45 2.61920 -0.00000 0.00002 0.00003 0.00005 2.61926 R46 2.04775 0.00000 0.00002 0.00004 0.00005 2.04781 R47 2.64459 0.00000 -0.00003 -0.00004 -0.00007 2.64452 R48 2.04854 0.00001 -0.00001 0.00003 0.00002 2.04856 R49 2.64367 -0.00001 -0.00001 -0.00007 -0.00007 2.64359 R50 2.04866 0.00001 -0.00001 0.00002 0.00001 2.04867 R51 2.71317 0.00002 0.00001 0.00009 0.00011 2.71328 A1 1.56034 0.00001 -0.00007 0.00009 0.00003 1.56036 A2 1.87690 -0.00002 -0.00023 0.00033 0.00009 1.87699 A3 2.09649 -0.00006 -0.00016 0.00024 0.00008 2.09657 A4 1.91014 0.00002 0.00007 -0.00017 -0.00010 1.91004 A5 2.26902 0.00004 0.00004 0.00002 0.00005 2.26907 A6 1.95395 0.00003 -0.00007 0.00016 0.00009 1.95404 A7 1.79086 0.00003 -0.00031 0.00055 0.00024 1.79110 A8 1.78984 0.00011 -0.00038 0.00074 0.00036 1.79020 A9 1.87503 0.00004 -0.00022 0.00049 0.00027 1.87530 A10 1.90174 -0.00002 -0.00024 0.00029 0.00005 1.90179 A11 1.92985 0.00001 -0.00002 0.00032 0.00029 1.93015 A12 1.92494 -0.00003 -0.00005 -0.00007 -0.00012 1.92482 A13 1.90926 -0.00000 0.00029 -0.00058 -0.00029 1.90897 A14 1.92251 0.00000 0.00024 -0.00042 -0.00019 1.92233 A15 1.94327 0.00002 0.00001 0.00002 0.00003 1.94330 A16 1.95857 -0.00002 -0.00029 0.00039 0.00010 1.95867 A17 1.85645 0.00000 0.00005 0.00001 0.00007 1.85652 A18 1.92482 0.00001 -0.00006 0.00011 0.00005 1.92487 A19 1.90166 -0.00000 0.00021 -0.00024 -0.00003 1.90163 A20 1.87578 -0.00001 0.00010 -0.00034 -0.00024 1.87554 A21 1.93311 -0.00005 -0.00014 0.00026 0.00012 1.93323 A22 1.89741 0.00001 -0.00007 0.00019 0.00012 1.89753 A23 1.87893 0.00004 0.00020 -0.00023 -0.00004 1.87889 A24 1.89746 -0.00001 -0.00010 -0.00014 -0.00024 1.89722 A25 1.94793 0.00001 0.00010 -0.00014 -0.00004 1.94790 A26 1.90831 -0.00000 0.00000 0.00007 0.00008 1.90839 A27 2.14681 -0.00010 0.00016 -0.00045 -0.00029 2.14651 A28 2.10532 0.00009 -0.00012 0.00034 0.00022 2.10554 A29 2.03105 0.00001 -0.00004 0.00011 0.00007 2.03113 A30 1.92224 -0.00003 0.00001 -0.00031 -0.00031 1.92193 A31 1.92873 0.00001 0.00000 0.00007 0.00007 1.92879 A32 1.91937 0.00001 0.00001 0.00008 0.00009 1.91946 A33 1.90121 0.00001 -0.00001 0.00008 0.00007 1.90128 A34 1.89851 0.00001 -0.00002 0.00006 0.00004 1.89855 A35 1.89321 -0.00001 0.00001 0.00003 0.00004 1.89325 A36 1.98575 -0.00002 0.00008 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0.00023 -0.00184 1.20613 D44 -0.89831 -0.00000 -0.00207 0.00032 -0.00176 -0.90007 D45 -0.88233 -0.00005 -0.00182 -0.00052 -0.00233 -0.88466 D46 -2.96600 -0.00002 -0.00159 -0.00082 -0.00241 -2.96841 D47 1.21090 -0.00003 -0.00159 -0.00073 -0.00232 1.20858 D48 -3.06111 0.00004 0.00093 0.00001 0.00094 -3.06017 D49 0.07664 0.00004 0.00089 0.00039 0.00128 0.07792 D50 1.16048 -0.00001 0.00103 -0.00043 0.00061 1.16109 D51 -1.98495 -0.00002 0.00100 -0.00005 0.00095 -1.98401 D52 -0.95810 0.00002 0.00076 0.00030 0.00107 -0.95704 D53 2.17965 0.00002 0.00073 0.00068 0.00140 2.18105 D54 1.11742 -0.00000 -0.00061 0.00078 0.00017 1.11759 D55 -0.98401 -0.00000 -0.00060 0.00084 0.00023 -0.98378 D56 -3.07365 -0.00001 -0.00063 0.00071 0.00008 -3.07357 D57 -1.06868 -0.00000 -0.00020 0.00017 -0.00003 -1.06871 D58 3.11307 -0.00000 -0.00019 0.00023 0.00004 3.11310 D59 1.02343 -0.00001 -0.00022 0.00010 -0.00011 1.02332 D60 -3.12362 0.00001 -0.00040 0.00066 0.00025 -3.12337 D61 1.05813 0.00001 -0.00040 0.00072 0.00032 1.05845 D62 -1.03150 0.00000 -0.00042 0.00059 0.00017 -1.03134 D63 1.92879 -0.00001 -0.00026 0.00021 -0.00006 1.92874 D64 -1.21809 -0.00002 0.00003 -0.00018 -0.00015 -1.21824 D65 -2.17702 0.00001 -0.00050 0.00061 0.00010 -2.17692 D66 0.95929 0.00000 -0.00021 0.00022 0.00001 0.95929 D67 -0.10620 0.00000 -0.00023 0.00018 -0.00005 -0.10624 D68 3.03011 -0.00000 0.00006 -0.00020 -0.00014 3.02997 D69 -0.00165 0.00001 0.00012 -0.00009 0.00003 -0.00162 D70 3.13327 -0.00000 -0.00002 0.00016 0.00014 3.13341 D71 -3.13955 0.00001 0.00015 -0.00045 -0.00030 -3.13985 D72 -0.00464 0.00000 0.00001 -0.00020 -0.00018 -0.00482 D73 -3.13525 -0.00000 0.00006 -0.00034 -0.00028 -3.13552 D74 0.01427 0.00000 0.00013 -0.00030 -0.00017 0.01410 D75 0.00275 -0.00001 0.00003 0.00001 0.00004 0.00279 D76 -3.13092 -0.00000 0.00010 0.00005 0.00014 -3.13078 D77 3.13799 -0.00001 -0.00018 0.00046 0.00028 3.13827 D78 -0.00178 -0.00001 -0.00014 0.00034 0.00020 -0.00157 D79 0.00293 0.00000 -0.00004 0.00021 0.00017 0.00310 D80 -3.13683 0.00000 -0.00000 0.00009 0.00009 -3.13674 D81 0.00065 0.00001 -0.00004 0.00014 0.00011 0.00075 D82 -3.14116 0.00000 0.00002 -0.00006 -0.00004 -3.14120 D83 3.13416 0.00000 -0.00011 0.00011 0.00000 3.13416 D84 -0.00765 -0.00000 -0.00005 -0.00010 -0.00015 -0.00780 D85 0.00403 -0.00000 0.00042 -0.00085 -0.00044 0.00359 D86 -3.12345 -0.00000 0.00027 -0.00035 -0.00009 -3.12354 D87 3.13085 0.00000 0.00003 -0.00007 -0.00004 3.13081 D88 0.00336 0.00000 -0.00012 0.00043 0.00031 0.00367 D89 -2.93878 0.00001 -0.00031 0.00153 0.00122 -2.93755 D90 0.20450 0.00001 -0.00041 0.00177 0.00137 0.20586 D91 0.21811 0.00001 0.00009 0.00072 0.00081 0.21892 D92 -2.92180 0.00001 -0.00001 0.00096 0.00095 -2.92085 D93 3.14141 0.00000 -0.00007 0.00016 0.00010 3.14151 D94 0.00081 -0.00000 0.00003 -0.00004 -0.00001 0.00081 D95 -0.00202 0.00000 -0.00010 0.00028 0.00017 -0.00185 D96 3.14056 -0.00001 -0.00000 0.00008 0.00007 3.14064 D97 3.14007 -0.00001 0.00010 -0.00033 -0.00023 3.13984 D98 -0.00252 -0.00000 0.00000 -0.00013 -0.00013 -0.00265 D99 -0.00131 -0.00000 0.00005 -0.00013 -0.00008 -0.00140 D100 3.13928 0.00000 -0.00005 0.00008 0.00002 3.13930 D101 -3.13022 0.00000 -0.00007 0.00023 0.00016 -3.13006 D102 0.02521 0.00000 -0.00004 0.00032 0.00028 0.02550 D103 0.00969 -0.00000 0.00003 -0.00001 0.00002 0.00971 D104 -3.11805 0.00000 0.00005 0.00009 0.00014 -3.11791 D105 3.13203 -0.00000 0.00006 -0.00024 -0.00017 3.13185 D106 -0.00802 -0.00000 0.00004 -0.00030 -0.00026 -0.00828 D107 -0.00793 0.00000 -0.00003 -0.00000 -0.00003 -0.00796 D108 3.13521 -0.00000 -0.00005 -0.00007 -0.00012 3.13509 D109 -0.00485 0.00000 -0.00001 0.00003 0.00002 -0.00484 D110 -3.13978 -0.00000 0.00003 -0.00001 0.00002 -3.13977 D111 3.12310 -0.00000 -0.00004 -0.00006 -0.00011 3.12300 D112 -0.01183 -0.00000 -0.00000 -0.00010 -0.00010 -0.01193 D113 0.00136 -0.00000 0.00002 -0.00001 0.00001 0.00137 D114 -3.13871 0.00000 -0.00003 0.00005 0.00002 -3.13869 D115 3.14138 0.00000 0.00004 0.00006 0.00010 3.14149 D116 0.00131 0.00000 -0.00001 0.00012 0.00011 0.00142 D117 -0.00186 -0.00000 0.00000 -0.00004 -0.00004 -0.00190 D118 -3.14035 -0.00000 0.00006 -0.00010 -0.00004 -3.14039 D119 3.13310 0.00000 -0.00004 -0.00000 -0.00004 3.13306 D120 -0.00540 -0.00000 0.00002 -0.00006 -0.00004 -0.00544 D121 0.00359 0.00000 -0.00001 0.00003 0.00003 0.00362 D122 -3.14110 0.00000 -0.00006 0.00009 0.00003 -3.14107 D123 -3.13951 -0.00000 0.00004 -0.00003 0.00002 -3.13950 D124 -0.00102 0.00000 -0.00001 0.00003 0.00002 -0.00100 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.017626 0.000006 NO RMS Displacement 0.004261 0.000004 NO Predicted change in Energy=-7.431786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751275 -1.718781 2.593475 2 9 0 -3.546962 -0.963223 1.776872 3 9 0 -6.995186 -0.946561 -1.382368 4 8 0 -0.815543 0.225381 -1.277225 5 7 0 -2.100583 2.015406 0.699117 6 7 0 1.550865 -1.061029 0.251734 7 7 0 -1.833400 2.724922 -0.421567 8 7 0 -3.641732 3.568164 0.630778 9 7 0 8.616235 1.014933 -1.664776 10 6 0 -1.510533 -0.227550 -0.143331 11 6 0 -0.881068 -1.590147 0.277271 12 6 0 -1.350181 0.811795 0.993805 13 6 0 -2.997919 -0.431745 -0.467310 14 6 0 -0.814083 -2.562040 -0.905114 15 6 0 0.484031 -1.421513 0.893019 16 6 0 -3.942119 -0.785621 0.494285 17 6 0 -3.471798 -0.262382 -1.768089 18 6 0 2.651158 -0.991383 1.079549 19 6 0 -5.286716 -0.964213 0.220867 20 6 0 -4.812378 -0.432070 -2.095646 21 6 0 -3.185696 2.524644 1.301876 22 6 0 2.406127 -1.311394 2.386217 23 6 0 -5.698740 -0.779919 -1.089723 24 6 0 3.944978 -0.575472 0.504519 25 6 0 -2.784265 3.643559 -0.415487 26 6 0 5.142683 -0.711824 1.216332 27 6 0 3.978619 -0.028691 -0.783599 28 6 0 6.345580 -0.302601 0.663730 29 6 0 5.176794 0.381961 -1.346518 30 6 0 6.366338 0.248167 -0.622581 31 6 0 7.610742 0.672231 -1.199783 32 1 0 -1.537948 -2.009325 1.045032 33 1 0 -0.293527 1.071074 1.084678 34 1 0 -1.709490 0.423332 1.945820 35 1 0 -0.148487 -2.170706 -1.675035 36 1 0 -1.807151 -2.709355 -1.336356 37 1 0 -0.434492 -3.530578 -0.571132 38 1 0 -0.996470 1.176040 -1.371527 39 1 0 -2.756468 0.002835 -2.536828 40 1 0 -5.983995 -1.235179 1.003117 41 1 0 -5.168857 -0.298189 -3.109571 42 1 0 -3.595016 2.111102 2.212214 43 1 0 3.089331 -1.318108 3.222342 44 1 0 -2.853781 4.392872 -1.190511 45 1 0 5.144616 -1.152849 2.207168 46 1 0 3.051114 0.070300 -1.335178 47 1 0 7.269630 -0.412637 1.219778 48 1 0 5.196065 0.807181 -2.343568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439882 0.000000 3 F 8.741356 4.676678 0.000000 4 O 4.606191 4.266256 6.290667 0.000000 5 N 5.066145 3.482212 6.087936 2.959973 0.000000 6 N 2.560417 5.321979 8.701630 3.097168 4.795589 7 N 5.959658 4.622969 6.406790 2.831235 1.353046 8 N 7.148599 4.675037 5.973370 4.775145 2.188805 9 N 9.352192 12.794586 15.736699 9.472699 11.019942 10 C 3.850929 2.894036 5.668651 1.404945 2.467535 11 C 2.836528 3.122312 6.367970 2.391002 3.829515 12 C 3.657714 2.930824 6.372134 2.405680 1.448662 13 C 5.008125 2.370711 4.132857 2.418790 2.855576 14 C 3.924481 4.149445 6.406526 2.812149 5.018132 15 C 1.746808 4.152124 7.832091 3.018461 4.304676 16 C 5.225450 1.353780 3.587331 3.733075 3.358417 17 C 6.243291 3.614357 3.609867 2.744914 3.627072 18 C 2.535870 6.237287 9.955652 4.364965 5.636005 19 C 6.531154 2.334073 2.342978 4.863209 4.388427 20 C 7.389026 4.108503 2.353321 4.132402 4.599421 21 C 5.930820 3.538552 5.810907 4.189988 1.341683 22 C 1.716815 5.994313 10.135088 5.114844 5.850156 23 C 7.486661 3.589027 1.339471 4.989128 4.894949 24 C 3.983796 7.609100 11.107891 5.145730 6.580222 25 C 7.092854 5.158545 6.303643 4.037623 2.088216 26 C 4.711151 8.711334 12.415160 6.526609 7.756944 27 C 4.967573 8.003983 11.028391 4.826200 6.582816 28 C 6.084877 9.976868 13.512114 7.438262 8.758543 29 C 6.286643 9.363173 12.244319 5.994783 7.733885 30 C 6.763197 10.271240 13.436331 7.211692 8.749787 31 C 8.195000 11.663171 14.696494 8.438480 9.985978 32 H 2.778962 2.380349 6.066563 3.302825 4.078562 33 H 3.339366 3.899018 7.420876 2.562476 2.075059 34 H 3.326179 2.308112 6.394687 3.350573 2.059592 35 H 4.385657 4.992326 6.961427 2.518819 5.193342 36 H 4.792739 3.970908 5.479531 3.098300 5.152923 37 H 3.834500 4.668181 7.097743 3.840703 5.928519 38 H 5.211126 4.581907 6.363186 0.972306 2.492222 39 H 6.448893 4.490675 4.494537 2.324504 3.866777 40 H 6.937360 2.571339 2.606980 5.834903 5.073422 41 H 8.342109 5.191353 2.595976 4.752154 5.410465 42 H 5.805481 3.105367 5.816484 4.843305 2.128838 43 H 2.454082 6.801155 11.092289 6.154389 6.664396 44 H 8.041596 6.162273 6.759999 4.640034 3.128953 45 H 4.446454 8.704289 12.661047 7.040170 8.050153 46 H 4.891256 7.368015 10.097741 3.870200 5.870415 47 H 6.788373 10.844915 14.510038 8.485995 9.693677 48 H 7.107112 9.826133 12.354195 6.133108 7.997425 6 7 8 9 10 6 N 0.000000 7 N 5.122500 0.000000 8 N 6.966790 2.255781 0.000000 9 N 7.609342 10.661356 12.729741 0.000000 10 C 3.197330 2.983077 4.421391 10.315522 0.000000 11 C 2.488958 4.473828 5.861263 10.037766 1.558783 12 C 3.531885 2.428340 3.602854 10.316917 1.548880 13 C 4.648060 3.364929 4.197566 11.765007 1.535896 14 C 3.030562 5.405996 6.923435 10.114481 2.552489 15 C 1.295890 4.928646 6.479781 8.866303 2.545163 16 C 5.505229 4.196355 4.366269 12.869180 2.574997 17 C 5.472172 3.663530 4.522888 12.155771 2.547079 18 C 1.378686 6.014611 7.784043 6.865768 4.404379 19 C 6.838336 5.093901 4.839053 14.169147 3.864566 20 C 6.811508 4.652251 4.980529 13.513220 3.841294 21 C 6.032815 2.199789 1.321845 12.262375 3.531199 22 C 2.313044 6.492233 7.966695 7.770958 4.786810 23 C 7.378028 5.260342 5.108545 14.438514 4.329186 24 C 2.455900 6.718623 8.645451 5.390350 5.504849 25 C 6.432082 1.322147 1.354845 11.766129 4.084353 26 C 3.735445 7.947306 9.789132 4.831981 6.807972 27 C 2.834012 6.441508 8.544447 4.834575 5.529943 28 C 4.871780 8.788600 10.711223 3.509090 7.897815 29 C 4.217107 7.449015 9.582692 3.511652 6.821987 30 C 5.066281 8.567989 10.618604 2.595407 7.905763 31 C 6.467859 9.695926 11.762463 1.159603 9.226231 32 H 3.327063 4.965007 5.975441 10.936024 2.141887 33 H 2.939633 2.715732 4.201423 9.324512 2.162299 34 H 3.962722 3.304117 3.918273 10.954771 2.197221 35 H 2.798503 5.327034 7.103109 9.325704 2.824383 36 H 4.063900 5.510798 6.829535 11.073625 2.769593 37 H 3.273748 6.411755 7.881822 10.186923 3.500125 38 H 3.758772 2.000479 4.090097 9.618527 1.934629 39 H 5.240324 3.568773 4.850669 11.450904 2.708183 40 H 7.574234 5.910970 5.356952 15.011575 4.726682 41 H 7.552149 5.243075 5.592048 13.922662 4.710298 42 H 6.354997 3.227517 2.150849 12.858744 3.919561 43 H 3.355217 7.338763 8.712006 7.737808 5.803087 44 H 7.157235 2.101073 2.148977 11.966481 4.924347 45 H 4.092334 8.404765 10.098162 5.634125 7.118429 46 H 2.459459 5.633843 7.803475 5.654338 4.724176 47 H 5.836249 9.767469 11.629769 3.488832 8.887271 48 H 4.849050 7.535596 9.725041 3.493062 7.133735 11 12 13 14 15 11 C 0.000000 12 C 2.550062 0.000000 13 C 2.525343 2.529089 0.000000 14 C 1.532023 3.908460 3.082040 0.000000 15 C 1.507009 2.891740 3.867055 2.493828 0.000000 16 C 3.172442 3.085353 1.393344 3.859869 4.489337 17 C 3.557856 3.644609 1.394730 3.618923 4.906492 18 C 3.671347 4.389706 5.883710 4.291124 2.217261 19 C 4.450248 4.387248 2.448612 4.881120 5.827729 20 C 4.735723 4.804031 2.437978 4.684069 6.161417 21 C 4.826245 2.529402 3.450437 6.030730 5.404278 22 C 3.915483 4.533938 6.174149 4.771448 2.436436 23 C 5.072978 5.077855 2.793395 5.202875 6.524535 24 C 4.936793 5.495691 7.012056 5.346230 3.583974 25 C 5.611929 3.472979 4.081230 6.529227 6.168379 26 C 6.159452 6.672946 8.317601 6.588390 4.723476 27 C 5.213458 5.679938 6.995325 5.422417 4.118634 28 C 7.350616 7.783031 9.412593 7.669882 5.971791 29 C 6.574465 6.947178 8.262025 6.689737 5.503641 30 C 7.530871 7.904116 9.390192 7.715927 6.299715 31 C 8.911278 9.226562 10.691070 9.029120 7.717097 32 H 1.093919 2.827826 2.628203 2.152334 2.111167 33 H 2.842395 1.091788 3.461340 4.174897 2.618076 34 H 2.743071 1.089191 2.866078 4.223981 3.053421 35 H 2.164537 4.178767 3.549908 1.090385 2.748867 36 H 2.171186 4.246996 2.713057 1.092638 3.446471 37 H 2.164368 4.705712 4.023022 1.092566 2.726825 38 H 3.222366 2.419211 2.721834 3.771478 3.750644 39 H 3.738164 3.885541 2.128394 3.607483 4.928839 40 H 5.166500 5.065809 3.424078 5.668324 6.471646 41 H 5.614712 5.714197 3.422331 5.380401 7.016960 42 H 4.980841 2.865659 3.741985 6.268140 5.555023 43 H 4.950911 5.404825 7.173130 5.815488 3.496288 44 H 6.468578 4.456025 4.880648 7.253455 7.020624 45 H 6.342286 6.893074 8.600797 6.868639 4.849765 46 H 4.562798 5.034420 6.131562 4.696159 3.712180 47 H 8.289073 8.709274 10.405249 8.630267 6.867966 48 H 7.039000 7.347886 8.496862 7.038656 6.135621 16 17 18 19 20 16 C 0.000000 17 C 2.369244 0.000000 18 C 6.622400 6.791987 0.000000 19 C 1.383688 2.782524 7.984229 0.000000 20 C 2.755012 1.390411 8.130133 2.423717 0.000000 21 C 3.490306 4.156206 6.817679 4.213666 4.788674 22 C 6.645003 7.273835 1.367416 7.999318 8.542079 23 C 2.365339 2.384805 8.629673 1.386136 1.385106 24 C 7.889903 7.763462 1.475673 9.244228 9.136340 25 C 4.667542 4.190299 7.298057 5.281929 4.852517 26 C 9.113749 9.127872 2.510887 10.479838 10.495270 27 C 8.058785 7.518813 2.481985 9.366460 8.897517 28 C 10.300425 10.114162 3.781015 11.659509 11.494822 29 C 9.375840 8.682802 3.761743 10.665548 10.050244 30 C 10.420192 9.917751 4.270397 11.746273 11.295855 31 C 11.767064 11.136389 5.706175 13.078249 12.504237 32 H 2.753327 3.834741 4.311149 3.978036 4.803487 33 H 4.136195 4.474125 3.595126 5.460815 5.726597 34 H 2.924577 4.167619 4.665522 4.206814 5.166533 35 H 4.584326 3.833374 4.100799 5.608160 4.995162 36 H 3.407357 2.990840 5.353929 4.192592 3.846289 37 H 4.579667 4.619421 4.323598 5.545951 5.575911 38 H 4.000777 2.890254 4.900071 5.051991 4.203750 39 H 3.348892 1.083050 6.580963 3.865516 2.147219 40 H 2.151806 3.864848 8.638932 1.082375 3.408813 41 H 3.838002 2.163531 8.898421 3.398426 1.083072 42 H 3.385671 4.635884 7.065624 4.035452 5.148529 43 H 7.560894 8.310678 2.211404 8.904620 9.565723 44 H 5.553360 4.731482 8.027934 6.050580 5.285398 45 H 9.254057 9.530907 2.741336 10.620436 10.870853 46 H 7.279069 6.545722 2.667966 8.544642 7.916135 47 H 11.241387 11.150256 4.656704 12.608088 12.528660 48 H 9.700353 8.752542 4.629160 10.936309 10.087921 21 22 23 24 25 21 C 0.000000 22 C 6.867275 0.000000 23 C 4.791166 8.834788 0.000000 24 C 7.816202 2.539770 9.776743 0.000000 25 C 2.088649 7.703328 5.340030 7.995582 0.000000 26 C 8.935544 3.035927 11.084176 1.399917 9.190685 27 C 7.886453 3.763747 9.711299 1.399767 7.704383 28 C 9.962217 4.416323 12.180643 2.421300 10.004546 29 C 9.029747 4.947459 10.940437 2.420823 8.653513 30 C 10.006361 5.212328 12.117809 2.794945 9.762434 31 C 11.236228 6.624363 13.388919 4.230748 10.839745 32 H 4.830933 4.223933 4.835370 5.693028 5.970051 33 H 3.244177 3.828614 6.113144 4.583953 3.882261 34 H 2.647520 4.487931 5.155235 5.920132 4.135308 35 H 6.335057 4.874242 5.751711 4.904252 6.506877 36 H 6.021246 5.793406 4.350633 6.405409 6.493248 37 H 6.909631 4.662597 5.962161 5.391608 7.550755 38 H 3.709249 5.646736 5.100640 5.568236 3.193567 39 H 4.612960 7.253685 3.371021 7.381979 4.213755 40 H 4.696382 8.503700 2.160697 9.963349 6.004398 41 H 5.600194 9.413323 2.143041 9.808187 5.336829 42 H 1.080405 6.910678 4.866873 8.184462 3.148104 43 H 7.604663 1.079777 9.803762 2.944521 8.505943 44 H 3.132480 8.543902 5.904381 8.589569 1.080261 45 H 9.150826 2.748912 11.339618 2.161368 9.630732 46 H 7.202476 4.021674 8.794491 2.144877 6.904032 47 H 10.860397 5.081536 13.177531 3.404618 10.963924 48 H 9.300154 5.885829 11.080966 3.404196 8.686092 26 27 28 29 30 26 C 0.000000 27 C 2.412766 0.000000 28 C 1.385566 2.787883 0.000000 29 C 2.786706 1.386051 2.424001 0.000000 30 C 2.408426 2.409104 1.399419 1.398929 0.000000 31 C 3.720825 3.722475 2.454306 2.455583 1.435804 32 H 6.807619 6.139976 8.075166 7.518345 8.387785 33 H 5.722625 4.790738 6.792784 6.025778 6.924285 34 H 6.983767 6.325238 8.188704 7.632962 8.476224 35 H 6.203613 4.734542 7.150702 5.914614 7.028624 36 H 7.668542 6.400518 8.732687 7.637528 8.721373 37 H 6.499637 5.637721 7.610131 6.884455 7.780286 38 H 6.924611 5.152528 7.761079 6.224177 7.458741 39 H 8.774596 6.959612 9.653193 8.031017 9.324705 40 H 11.141019 10.193215 12.369450 11.519511 12.544877 41 H 11.189834 9.442410 12.116934 10.516818 11.812890 42 H 9.236237 8.421019 10.345976 9.622845 10.523078 43 H 2.933924 4.301278 4.263907 5.303039 5.289180 44 H 9.787453 8.148465 10.493518 8.977855 10.124808 45 H 1.084556 3.401171 2.132472 3.871093 3.385695 46 H 3.390661 1.083653 3.871459 2.148436 3.395606 47 H 2.147890 3.871910 1.084051 3.405469 2.155663 48 H 3.870803 2.148107 3.405414 1.084110 2.154956 31 32 33 34 35 31 C 0.000000 32 H 9.794307 0.000000 33 H 8.237433 3.322501 0.000000 34 H 9.839893 2.599743 1.779350 0.000000 35 H 8.277306 3.058661 4.259835 4.719783 0.000000 36 H 10.007522 2.496702 4.737522 4.538275 1.776517 37 H 9.098604 2.478672 4.892524 4.857373 1.774727 38 H 8.623655 4.034786 2.556970 3.475595 3.465818 39 H 10.474484 4.285242 4.508051 4.622457 3.502646 40 H 13.903519 4.513136 6.140593 4.680891 6.488517 41 H 12.957900 5.776869 6.575367 6.168046 5.546921 42 H 11.801741 4.750975 3.640443 2.544552 6.732247 43 H 6.630219 5.160443 4.660636 5.262205 5.932512 44 H 11.106282 6.907763 4.771344 5.186831 7.115752 45 H 4.584759 6.836722 5.981573 7.037856 6.642626 46 H 4.601180 5.572228 4.247809 5.792489 3.921104 47 H 2.673494 8.952842 7.708502 9.047131 8.154705 48 H 2.675279 8.047499 6.477510 8.138359 6.154591 36 37 38 39 40 36 H 0.000000 37 H 1.773181 0.000000 38 H 3.969223 4.807152 0.000000 39 H 3.114211 4.662676 2.414938 0.000000 40 H 5.009226 6.208389 6.027297 4.947809 0.000000 41 H 4.501009 6.269468 4.754257 2.497653 4.296115 42 H 6.247049 7.040205 4.524377 5.263208 4.285643 43 H 6.833216 5.630524 6.634620 8.311817 9.341150 44 H 7.180413 8.307686 3.718922 4.592870 6.803323 45 H 7.956528 6.670756 7.479553 9.288069 11.193860 46 H 5.597252 5.069471 4.196060 5.930980 9.423645 47 H 9.705498 8.501906 8.807223 10.714819 13.280892 48 H 7.900984 7.325358 6.279205 7.995443 11.847586 41 42 43 44 45 41 H 0.000000 42 H 6.050046 0.000000 43 H 10.456148 7.580259 0.000000 44 H 5.572111 4.163465 9.349285 0.000000 45 H 11.634685 9.329232 2.298279 10.308908 0.000000 46 H 8.417374 7.805121 4.764465 7.319382 4.292675 47 H 13.170890 11.197979 4.722822 11.462367 2.457344 48 H 10.451805 9.986915 6.319379 8.887449 4.955156 46 47 48 46 H 0.000000 47 H 4.955492 0.000000 48 H 2.482068 4.299426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833614 0.0629095 0.0598339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7248815728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6827081605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000030 0.000009 0.000577 Rot= 1.000000 0.000026 -0.000013 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 590. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757818 A.U. after 8 cycles NFock= 8 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 0.000008501 -0.000012666 -0.000011584 2 9 -0.000039383 -0.000005901 0.000004992 3 9 0.000009014 0.000000965 0.000002352 4 8 0.000007666 -0.000013563 0.000024237 5 7 -0.000013776 0.000002402 -0.000057381 6 7 -0.000010317 0.000023274 -0.000017382 7 7 0.000025596 -0.000026593 -0.000041893 8 7 -0.000011736 0.000017893 0.000035680 9 7 0.000015510 0.000010979 -0.000006244 10 6 -0.000029486 0.000037979 0.000010279 11 6 -0.000001886 -0.000028160 0.000023829 12 6 0.000045917 0.000032088 0.000019759 13 6 0.000010575 -0.000002632 -0.000035669 14 6 0.000002923 -0.000011752 -0.000016267 15 6 -0.000016961 -0.000022544 0.000015295 16 6 -0.000037414 -0.000012039 0.000014501 17 6 -0.000017090 0.000003659 -0.000012136 18 6 0.000006055 -0.000045771 0.000003384 19 6 0.000032035 -0.000000482 0.000029857 20 6 0.000009937 0.000007023 -0.000006099 21 6 -0.000022870 -0.000005705 0.000021096 22 6 -0.000000618 0.000025236 0.000009844 23 6 -0.000013821 0.000004232 -0.000013677 24 6 0.000009825 -0.000001772 0.000021197 25 6 0.000010701 -0.000030056 0.000036133 26 6 0.000031937 -0.000015459 0.000027499 27 6 0.000013133 0.000035887 -0.000059091 28 6 0.000008320 -0.000016214 0.000042044 29 6 -0.000028473 0.000004914 -0.000025558 30 6 -0.000001730 0.000011082 -0.000017561 31 6 -0.000042347 -0.000020680 0.000018199 32 1 0.000026418 0.000017396 -0.000017523 33 1 -0.000004184 0.000012245 0.000008341 34 1 0.000005786 0.000008366 -0.000021021 35 1 0.000001269 -0.000006054 -0.000010689 36 1 0.000008330 0.000003299 0.000001737 37 1 -0.000007930 0.000008078 0.000000027 38 1 -0.000018367 0.000000239 0.000017078 39 1 0.000012468 0.000010299 -0.000000600 40 1 -0.000007364 -0.000002697 0.000005227 41 1 -0.000001636 0.000001457 -0.000008834 42 1 0.000000800 0.000000288 -0.000005620 43 1 0.000009120 0.000004207 -0.000000359 44 1 0.000004500 -0.000008638 0.000002556 45 1 0.000000882 0.000000782 -0.000007932 46 1 0.000020319 0.000005560 -0.000003189 47 1 -0.000001771 -0.000005578 0.000009337 48 1 -0.000008379 0.000005126 -0.000008170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059091 RMS 0.000019054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096918 RMS 0.000018425 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= -4.56D-07 DEPred=-7.43D-07 R= 6.13D-01 Trust test= 6.13D-01 RLast= 1.17D-02 DXMaxT set to 2.14D-01 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00334 0.00469 0.00625 0.00684 0.00765 Eigenvalues --- 0.00994 0.01082 0.01250 0.01509 0.01610 Eigenvalues --- 0.01614 0.01673 0.01730 0.01781 0.01806 Eigenvalues --- 0.02000 0.02088 0.02105 0.02154 0.02160 Eigenvalues --- 0.02181 0.02189 0.02192 0.02203 0.02207 Eigenvalues --- 0.02213 0.02219 0.02243 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02355 0.02421 0.02499 Eigenvalues --- 0.02558 0.02571 0.02819 0.03836 0.04802 Eigenvalues --- 0.05012 0.05425 0.05627 0.05680 0.05763 Eigenvalues --- 0.06116 0.06827 0.07496 0.09208 0.12615 Eigenvalues --- 0.14401 0.15745 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16044 0.16106 0.16305 0.16896 Eigenvalues --- 0.17309 0.18720 0.20105 0.21799 0.22278 Eigenvalues --- 0.22422 0.22623 0.23255 0.23562 0.23957 Eigenvalues --- 0.24176 0.24394 0.24725 0.24920 0.24982 Eigenvalues --- 0.24999 0.25000 0.25176 0.25309 0.26424 Eigenvalues --- 0.27176 0.28136 0.28620 0.29062 0.29555 Eigenvalues --- 0.30114 0.31803 0.32691 0.33674 0.34494 Eigenvalues --- 0.34523 0.34590 0.34649 0.34828 0.35181 Eigenvalues --- 0.35336 0.35406 0.35488 0.35491 0.35590 Eigenvalues --- 0.35669 0.35740 0.35858 0.35955 0.36058 Eigenvalues --- 0.36305 0.39453 0.40385 0.41980 0.42504 Eigenvalues --- 0.43098 0.43168 0.45177 0.45770 0.46605 Eigenvalues --- 0.46777 0.46938 0.47138 0.47605 0.47740 Eigenvalues --- 0.47991 0.48204 0.49426 0.51068 0.52092 Eigenvalues --- 0.53129 0.53313 0.55157 0.56215 0.60088 Eigenvalues --- 0.61905 0.65480 1.28081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.48728395D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16757 0.28150 -0.17159 -0.17550 -0.03340 RFO-DIIS coefs: -0.02758 -0.04102 Iteration 1 RMS(Cart)= 0.00142910 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00021 0.00012 -0.00009 3.30089 R2 3.24431 0.00000 -0.00002 0.00006 0.00003 3.24434 R3 2.55827 -0.00001 -0.00009 0.00006 -0.00003 2.55824 R4 2.53123 -0.00001 0.00014 -0.00013 0.00001 2.53124 R5 2.65496 -0.00004 0.00012 -0.00012 0.00000 2.65496 R6 1.83739 0.00000 0.00003 -0.00002 0.00001 1.83741 R7 2.55689 -0.00002 -0.00001 0.00002 0.00001 2.55690 R8 2.73757 -0.00003 0.00015 -0.00019 -0.00003 2.73754 R9 2.53541 0.00002 -0.00008 0.00007 -0.00001 2.53540 R10 2.44888 0.00003 0.00007 -0.00004 0.00003 2.44891 R11 2.60534 0.00002 -0.00009 0.00008 -0.00001 2.60533 R12 2.49850 -0.00000 0.00002 -0.00002 -0.00000 2.49849 R13 2.49792 -0.00002 0.00007 -0.00007 -0.00001 2.49792 R14 2.56029 0.00002 -0.00007 0.00006 -0.00001 2.56027 R15 2.19133 0.00002 -0.00001 0.00001 -0.00001 2.19133 R16 2.94567 0.00004 -0.00020 0.00024 0.00004 2.94571 R17 2.92696 -0.00001 -0.00000 -0.00006 -0.00006 2.92690 R18 2.90242 0.00005 -0.00011 0.00020 0.00008 2.90251 R19 2.89510 0.00002 -0.00006 0.00013 0.00007 2.89517 R20 2.84784 0.00001 0.00001 0.00003 0.00004 2.84787 R21 2.06721 -0.00003 0.00004 -0.00007 -0.00004 2.06717 R22 2.06318 -0.00000 -0.00001 0.00001 0.00001 2.06319 R23 2.05827 -0.00002 0.00002 -0.00005 -0.00003 2.05824 R24 2.63304 0.00007 0.00003 0.00008 0.00010 2.63314 R25 2.63566 0.00002 -0.00011 0.00009 -0.00001 2.63564 R26 2.06053 0.00000 -0.00002 0.00002 -0.00000 2.06053 R27 2.06479 -0.00001 0.00004 -0.00004 -0.00001 2.06478 R28 2.06465 -0.00001 0.00002 -0.00003 -0.00001 2.06464 R29 2.61479 -0.00002 0.00003 -0.00006 -0.00002 2.61477 R30 2.62750 -0.00001 0.00007 -0.00005 0.00002 2.62751 R31 2.04667 0.00001 0.00001 0.00000 0.00001 2.04668 R32 2.58404 -0.00000 0.00004 -0.00003 0.00000 2.58405 R33 2.78862 0.00002 -0.00005 0.00008 0.00003 2.78865 R34 2.61942 0.00002 -0.00004 0.00007 0.00002 2.61944 R35 2.04539 0.00001 -0.00002 0.00003 0.00001 2.04540 R36 2.61747 0.00001 -0.00007 0.00004 -0.00003 2.61744 R37 2.04671 0.00001 -0.00003 0.00004 0.00001 2.04672 R38 2.04167 -0.00001 0.00000 -0.00000 0.00000 2.04167 R39 2.04048 0.00001 -0.00002 0.00002 0.00001 2.04049 R40 2.64546 0.00003 -0.00003 0.00004 0.00001 2.64547 R41 2.64518 0.00007 -0.00014 0.00020 0.00006 2.64523 R42 2.04140 -0.00001 0.00000 -0.00000 0.00000 2.04140 R43 2.61834 -0.00003 0.00003 -0.00007 -0.00004 2.61830 R44 2.04951 -0.00001 0.00002 -0.00001 0.00001 2.04953 R45 2.61926 -0.00003 0.00008 -0.00010 -0.00002 2.61923 R46 2.04781 -0.00002 0.00004 -0.00005 -0.00001 2.04780 R47 2.64452 0.00004 -0.00007 0.00011 0.00004 2.64456 R48 2.04856 0.00000 -0.00001 0.00002 0.00001 2.04857 R49 2.64359 0.00002 -0.00004 0.00005 0.00001 2.64360 R50 2.04867 0.00001 -0.00002 0.00004 0.00002 2.04869 R51 2.71328 -0.00003 0.00007 -0.00009 -0.00002 2.71326 A1 1.56036 0.00001 0.00002 0.00003 0.00004 1.56041 A2 1.87699 -0.00004 -0.00008 -0.00011 -0.00020 1.87679 A3 2.09657 -0.00001 0.00013 -0.00013 -0.00000 2.09657 A4 1.91004 0.00004 -0.00005 0.00013 0.00008 1.91013 A5 2.26907 -0.00002 -0.00006 0.00000 -0.00006 2.26901 A6 1.95404 -0.00000 -0.00007 0.00008 0.00001 1.95405 A7 1.79110 -0.00005 -0.00000 -0.00006 -0.00007 1.79103 A8 1.79020 -0.00002 -0.00009 0.00014 0.00004 1.79024 A9 1.87530 -0.00000 -0.00009 0.00002 -0.00007 1.87523 A10 1.90179 -0.00002 -0.00000 -0.00029 -0.00029 1.90150 A11 1.93015 -0.00002 0.00003 -0.00015 -0.00012 1.93003 A12 1.92482 0.00002 0.00015 0.00001 0.00015 1.92497 A13 1.90897 0.00001 -0.00005 0.00024 0.00018 1.90915 A14 1.92233 0.00002 -0.00003 0.00017 0.00013 1.92246 A15 1.94330 -0.00000 -0.00008 0.00009 0.00002 1.94332 A16 1.95867 0.00001 0.00015 -0.00008 0.00007 1.95874 A17 1.85652 -0.00000 0.00014 -0.00008 0.00006 1.85658 A18 1.92487 -0.00001 0.00000 -0.00005 -0.00004 1.92483 A19 1.90163 0.00000 -0.00016 0.00013 -0.00003 1.90161 A20 1.87554 0.00000 -0.00006 -0.00002 -0.00008 1.87546 A21 1.93323 -0.00006 0.00012 -0.00031 -0.00019 1.93303 A22 1.89753 0.00001 0.00009 -0.00002 0.00007 1.89760 A23 1.87889 0.00001 -0.00016 0.00012 -0.00004 1.87885 A24 1.89722 0.00002 -0.00003 0.00005 0.00002 1.89724 A25 1.94790 0.00002 -0.00003 0.00012 0.00009 1.94798 A26 1.90839 -0.00001 0.00001 0.00005 0.00006 1.90845 A27 2.14651 0.00010 -0.00008 0.00022 0.00014 2.14665 A28 2.10554 -0.00008 0.00003 -0.00016 -0.00013 2.10540 A29 2.03113 -0.00001 0.00006 -0.00006 -0.00000 2.03113 A30 1.92193 0.00002 -0.00001 0.00003 0.00002 1.92196 A31 1.92879 -0.00000 -0.00003 0.00004 0.00000 1.92880 A32 1.91946 -0.00001 0.00003 -0.00005 -0.00002 1.91943 A33 1.90128 -0.00001 -0.00002 0.00002 -0.00000 1.90128 A34 1.89855 -0.00000 0.00001 0.00000 0.00001 1.89856 A35 1.89325 0.00000 0.00002 -0.00004 -0.00002 1.89324 A36 1.98572 -0.00001 0.00006 -0.00008 -0.00002 1.98570 A37 2.11448 0.00002 -0.00007 0.00011 0.00004 2.11451 A38 2.18298 -0.00001 0.00001 -0.00002 -0.00001 2.18296 A39 2.08215 0.00006 -0.00001 0.00013 0.00012 2.08227 A40 2.04196 -0.00005 0.00008 -0.00015 -0.00007 2.04189 A41 2.15906 -0.00001 -0.00007 0.00001 -0.00005 2.15901 A42 2.13233 0.00001 -0.00001 0.00004 0.00004 2.13236 A43 2.05704 -0.00002 0.00007 -0.00011 -0.00004 2.05700 A44 2.09379 0.00000 -0.00006 0.00006 0.00000 2.09380 A45 2.00306 0.00000 0.00004 -0.00002 0.00001 2.00308 A46 2.07144 0.00003 -0.00005 0.00014 0.00008 2.07152 A47 2.20860 -0.00003 0.00002 -0.00012 -0.00010 2.20850 A48 2.04713 0.00001 -0.00001 0.00004 0.00003 2.04716 A49 2.11240 -0.00000 -0.00002 0.00001 -0.00000 2.11240 A50 2.12365 -0.00001 0.00002 -0.00005 -0.00003 2.12363 A51 2.06752 -0.00001 -0.00004 0.00001 -0.00003 2.06749 A52 2.12093 0.00000 -0.00003 0.00004 0.00001 2.12093 A53 2.09474 0.00000 0.00007 -0.00005 0.00003 2.09477 A54 1.92898 -0.00001 0.00009 -0.00017 -0.00008 1.92890 A55 2.14084 0.00001 0.00009 0.00002 0.00012 2.14096 A56 2.21336 0.00000 -0.00018 0.00015 -0.00004 2.21332 A57 1.92156 0.00000 -0.00005 -0.00001 -0.00005 1.92151 A58 2.11173 0.00001 -0.00003 0.00011 0.00008 2.11181 A59 2.24981 -0.00001 0.00007 -0.00010 -0.00003 2.24978 A60 2.06886 -0.00000 -0.00005 0.00002 -0.00003 2.06883 A61 2.08512 -0.00000 -0.00001 0.00002 0.00001 2.08513 A62 2.12920 0.00001 0.00006 -0.00004 0.00002 2.12922 A63 2.12296 -0.00004 0.00008 -0.00018 -0.00010 2.12286 A64 2.08261 0.00003 -0.00004 0.00010 0.00006 2.08267 A65 2.07761 0.00001 -0.00004 0.00008 0.00004 2.07765 A66 2.00430 0.00004 0.00006 -0.00004 0.00001 2.00431 A67 2.12343 -0.00003 -0.00001 -0.00003 -0.00004 2.12339 A68 2.15545 -0.00001 -0.00005 0.00008 0.00002 2.15547 A69 2.10738 -0.00001 0.00002 -0.00004 -0.00002 2.10736 A70 2.10095 0.00001 -0.00003 0.00001 -0.00002 2.10093 A71 2.07478 0.00000 0.00000 0.00004 0.00004 2.07482 A72 2.10627 -0.00000 0.00002 -0.00004 -0.00002 2.10624 A73 2.07546 0.00002 0.00000 0.00005 0.00005 2.07551 A74 2.10146 -0.00001 -0.00002 -0.00001 -0.00002 2.10143 A75 2.08945 -0.00001 0.00004 -0.00005 -0.00001 2.08944 A76 2.10073 -0.00000 0.00000 -0.00001 -0.00001 2.10072 A77 2.09299 0.00002 -0.00004 0.00006 0.00002 2.09301 A78 2.09043 -0.00002 0.00004 -0.00006 -0.00002 2.09041 A79 2.10028 0.00000 -0.00002 0.00001 -0.00001 2.10027 A80 2.09247 0.00002 -0.00002 0.00005 0.00003 2.09250 A81 2.09520 0.00003 -0.00008 0.00012 0.00004 2.09523 A82 2.09279 -0.00002 0.00005 -0.00007 -0.00002 2.09277 A83 2.09519 -0.00002 0.00003 -0.00005 -0.00002 2.09517 A84 3.14061 0.00000 -0.00001 0.00008 0.00007 3.14068 A85 3.14096 -0.00001 0.00003 -0.00033 -0.00030 3.14066 D1 0.00681 0.00000 -0.00006 0.00022 0.00016 0.00697 D2 -3.13959 0.00000 0.00001 0.00000 0.00001 -3.13958 D3 -0.00557 -0.00001 0.00009 -0.00037 -0.00028 -0.00585 D4 3.12290 -0.00000 -0.00010 -0.00008 -0.00018 3.12272 D5 -2.82927 -0.00000 -0.00093 0.00014 -0.00079 -2.83006 D6 -0.74381 -0.00000 -0.00081 -0.00000 -0.00081 -0.74462 D7 1.37154 -0.00000 -0.00083 -0.00008 -0.00090 1.37064 D8 3.03454 0.00001 -0.00005 0.00054 0.00050 3.03504 D9 0.01149 0.00001 -0.00022 0.00055 0.00033 0.01182 D10 -1.03382 0.00001 0.00077 0.00034 0.00110 -1.03272 D11 1.04974 0.00001 0.00086 0.00019 0.00105 1.05079 D12 3.11532 0.00001 0.00083 0.00031 0.00114 3.11646 D13 1.96164 0.00001 0.00098 0.00034 0.00132 1.96297 D14 -2.23798 0.00001 0.00107 0.00020 0.00127 -2.23671 D15 -0.17240 0.00001 0.00105 0.00031 0.00136 -0.17104 D16 -0.01777 -0.00001 0.00024 -0.00064 -0.00040 -0.01817 D17 3.12861 -0.00000 0.00012 -0.00019 -0.00008 3.12854 D18 -3.02541 -0.00001 0.00003 -0.00063 -0.00060 -3.02601 D19 0.12097 -0.00000 -0.00010 -0.00018 -0.00027 0.12070 D20 -0.00598 0.00000 0.00001 0.00000 0.00001 -0.00598 D21 3.14064 0.00001 -0.00006 0.00022 0.00016 3.14081 D22 0.00154 -0.00001 0.00007 -0.00030 -0.00023 0.00131 D23 -3.12689 -0.00000 -0.00002 -0.00001 -0.00002 -3.12691 D24 -0.00187 -0.00000 0.00014 -0.00030 -0.00016 -0.00203 D25 3.13393 -0.00000 0.00003 -0.00006 -0.00003 3.13390 D26 0.01536 0.00001 -0.00014 0.00042 0.00028 0.01565 D27 -3.13127 -0.00000 -0.00001 -0.00005 -0.00006 -3.13133 D28 -0.00832 -0.00001 -0.00000 -0.00007 -0.00007 -0.00840 D29 3.13918 -0.00001 0.00011 -0.00031 -0.00020 3.13898 D30 -0.90463 -0.00001 -0.00073 -0.00010 -0.00083 -0.90546 D31 1.26270 -0.00001 -0.00067 -0.00015 -0.00082 1.26188 D32 -2.97412 -0.00001 -0.00059 -0.00026 -0.00084 -2.97496 D33 -2.97532 0.00002 -0.00075 0.00023 -0.00052 -2.97584 D34 -0.80799 0.00001 -0.00070 0.00018 -0.00052 -0.80851 D35 1.23838 0.00002 -0.00061 0.00007 -0.00054 1.23784 D36 1.19125 -0.00002 -0.00077 -0.00013 -0.00091 1.19035 D37 -2.92461 -0.00003 -0.00072 -0.00018 -0.00090 -2.92550 D38 -0.87824 -0.00003 -0.00063 -0.00029 -0.00092 -0.87916 D39 1.23546 0.00000 0.00091 -0.00015 0.00076 1.23621 D40 -0.84829 0.00001 0.00074 0.00004 0.00078 -0.84751 D41 -2.95449 -0.00001 0.00076 -0.00013 0.00064 -2.95385 D42 -2.99330 -0.00001 0.00087 -0.00029 0.00059 -2.99272 D43 1.20613 -0.00000 0.00071 -0.00011 0.00061 1.20674 D44 -0.90007 -0.00002 0.00073 -0.00027 0.00046 -0.89960 D45 -0.88466 0.00003 0.00088 0.00012 0.00100 -0.88366 D46 -2.96841 0.00003 0.00072 0.00030 0.00102 -2.96738 D47 1.20858 0.00002 0.00074 0.00014 0.00088 1.20946 D48 -3.06017 0.00001 0.00007 0.00031 0.00039 -3.05979 D49 0.07792 0.00000 0.00032 -0.00011 0.00021 0.07813 D50 1.16109 0.00002 0.00020 0.00023 0.00043 1.16152 D51 -1.98401 0.00001 0.00045 -0.00019 0.00025 -1.98375 D52 -0.95704 -0.00002 0.00007 -0.00003 0.00004 -0.95699 D53 2.18105 -0.00003 0.00032 -0.00046 -0.00014 2.18092 D54 1.11759 0.00000 0.00010 0.00018 0.00028 1.11787 D55 -0.98378 0.00000 0.00015 0.00012 0.00026 -0.98352 D56 -3.07357 0.00001 0.00012 0.00017 0.00030 -3.07327 D57 -1.06871 -0.00000 -0.00004 0.00025 0.00021 -1.06850 D58 3.11310 -0.00000 0.00001 0.00019 0.00019 3.11330 D59 1.02332 0.00000 -0.00002 0.00024 0.00022 1.02354 D60 -3.12337 0.00000 0.00013 0.00022 0.00035 -3.12301 D61 1.05845 -0.00000 0.00018 0.00016 0.00034 1.05879 D62 -1.03134 0.00001 0.00015 0.00021 0.00037 -1.03097 D63 1.92874 0.00001 0.00031 0.00014 0.00045 1.92919 D64 -1.21824 0.00001 0.00039 -0.00010 0.00028 -1.21796 D65 -2.17692 0.00000 0.00033 0.00017 0.00049 -2.17642 D66 0.95929 0.00000 0.00040 -0.00007 0.00032 0.95962 D67 -0.10624 0.00000 0.00010 0.00028 0.00039 -0.10586 D68 3.02997 0.00000 0.00017 0.00004 0.00022 3.03019 D69 -0.00162 -0.00000 -0.00015 0.00009 -0.00006 -0.00168 D70 3.13341 -0.00000 0.00001 -0.00014 -0.00013 3.13328 D71 -3.13985 0.00000 -0.00038 0.00050 0.00011 -3.13974 D72 -0.00482 0.00000 -0.00022 0.00027 0.00004 -0.00478 D73 -3.13552 0.00000 -0.00002 0.00008 0.00006 -3.13546 D74 0.01410 -0.00000 0.00002 0.00004 0.00007 0.01416 D75 0.00279 -0.00000 0.00021 -0.00031 -0.00010 0.00269 D76 -3.13078 -0.00000 0.00025 -0.00035 -0.00010 -3.13088 D77 3.13827 -0.00000 0.00024 -0.00028 -0.00004 3.13822 D78 -0.00157 -0.00000 0.00017 -0.00020 -0.00004 -0.00161 D79 0.00310 -0.00000 0.00008 -0.00006 0.00003 0.00312 D80 -3.13674 0.00000 0.00001 0.00002 0.00003 -3.13671 D81 0.00075 0.00000 -0.00006 0.00015 0.00010 0.00085 D82 -3.14120 0.00000 -0.00006 0.00010 0.00004 -3.14115 D83 3.13416 0.00000 -0.00010 0.00020 0.00009 3.13425 D84 -0.00780 0.00000 -0.00010 0.00014 0.00004 -0.00776 D85 0.00359 0.00001 -0.00011 0.00046 0.00035 0.00394 D86 -3.12354 0.00001 0.00010 0.00014 0.00024 -3.12330 D87 3.13081 0.00000 -0.00002 0.00014 0.00012 3.13093 D88 0.00367 -0.00000 0.00020 -0.00019 0.00001 0.00368 D89 -2.93755 0.00000 0.00082 0.00014 0.00095 -2.93660 D90 0.20586 0.00000 0.00073 0.00030 0.00103 0.20689 D91 0.21892 0.00001 0.00072 0.00047 0.00119 0.22011 D92 -2.92085 0.00001 0.00064 0.00063 0.00127 -2.91958 D93 3.14151 -0.00000 0.00000 0.00002 0.00003 3.14154 D94 0.00081 -0.00000 0.00008 -0.00012 -0.00004 0.00077 D95 -0.00185 -0.00000 0.00008 -0.00006 0.00002 -0.00182 D96 3.14064 -0.00000 0.00015 -0.00020 -0.00004 3.14059 D97 3.13984 0.00000 -0.00001 -0.00007 -0.00009 3.13976 D98 -0.00265 0.00000 -0.00009 0.00007 -0.00002 -0.00267 D99 -0.00140 0.00000 -0.00001 -0.00002 -0.00003 -0.00143 D100 3.13930 0.00000 -0.00009 0.00012 0.00003 3.13933 D101 -3.13006 0.00000 -0.00004 0.00013 0.00009 -3.12997 D102 0.02550 0.00000 0.00004 0.00010 0.00013 0.02563 D103 0.00971 0.00000 0.00004 -0.00003 0.00001 0.00973 D104 -3.11791 0.00000 0.00012 -0.00006 0.00005 -3.11786 D105 3.13185 -0.00000 0.00004 -0.00012 -0.00008 3.13177 D106 -0.00828 -0.00000 -0.00001 -0.00008 -0.00009 -0.00837 D107 -0.00796 0.00000 -0.00004 0.00004 -0.00000 -0.00797 D108 3.13509 0.00000 -0.00009 0.00007 -0.00002 3.13507 D109 -0.00484 -0.00000 -0.00002 0.00002 -0.00001 -0.00484 D110 -3.13977 -0.00000 0.00002 -0.00002 0.00000 -3.13976 D111 3.12300 -0.00000 -0.00010 0.00005 -0.00005 3.12295 D112 -0.01193 -0.00000 -0.00005 0.00001 -0.00004 -0.01197 D113 0.00137 -0.00000 0.00002 -0.00004 -0.00001 0.00136 D114 -3.13869 0.00000 -0.00002 0.00005 0.00003 -3.13866 D115 3.14149 -0.00000 0.00007 -0.00007 0.00000 3.14149 D116 0.00142 0.00000 0.00002 0.00002 0.00004 0.00147 D117 -0.00190 -0.00000 0.00001 -0.00002 -0.00001 -0.00191 D118 -3.14039 -0.00000 0.00006 -0.00009 -0.00003 -3.14042 D119 3.13306 -0.00000 -0.00004 0.00002 -0.00002 3.13304 D120 -0.00544 -0.00000 0.00001 -0.00004 -0.00003 -0.00547 D121 0.00362 0.00000 -0.00001 0.00002 0.00002 0.00364 D122 -3.14107 0.00000 -0.00006 0.00009 0.00003 -3.14104 D123 -3.13950 -0.00000 0.00004 -0.00006 -0.00002 -3.13952 D124 -0.00100 -0.00000 -0.00001 0.00001 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000097 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.006578 0.000006 NO RMS Displacement 0.001429 0.000004 NO Predicted change in Energy=-2.225770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752213 -1.718708 2.594105 2 9 0 -3.548619 -0.962365 1.776748 3 9 0 -6.994398 -0.945775 -1.385042 4 8 0 -0.814919 0.225474 -1.276034 5 7 0 -2.101626 2.015216 0.699357 6 7 0 1.551027 -1.060911 0.252165 7 7 0 -1.835866 2.723787 -0.422270 8 7 0 -3.642968 3.567710 0.631649 9 7 0 8.616232 1.014915 -1.665645 10 6 0 -1.510413 -0.227449 -0.142445 11 6 0 -0.880935 -1.589968 0.278472 12 6 0 -1.350440 0.812207 0.994417 13 6 0 -2.997667 -0.431611 -0.467261 14 6 0 -0.814345 -2.562329 -0.903596 15 6 0 0.484369 -1.421329 0.893814 16 6 0 -3.942658 -0.785049 0.493795 17 6 0 -3.470603 -0.262425 -1.768398 18 6 0 2.651626 -0.991430 1.079578 19 6 0 -5.287077 -0.963397 0.219409 20 6 0 -4.810976 -0.431962 -2.096916 21 6 0 -3.186203 2.524627 1.302920 22 6 0 2.406999 -1.311218 2.386378 23 6 0 -5.698109 -0.779369 -1.091543 24 6 0 3.945351 -0.575651 0.504198 25 6 0 -2.786754 3.642394 -0.415685 26 6 0 5.143315 -0.713302 1.215335 27 6 0 3.978627 -0.027623 -0.783431 28 6 0 6.346131 -0.304128 0.662575 29 6 0 5.176732 0.382984 -1.346504 30 6 0 6.366536 0.247899 -0.623228 31 6 0 7.610867 0.671948 -1.200575 32 1 0 -1.537576 -2.008859 1.046568 33 1 0 -0.293916 1.072113 1.085057 34 1 0 -1.709460 0.423885 1.946579 35 1 0 -0.148711 -2.171490 -1.673734 36 1 0 -1.807494 -2.709520 -1.334682 37 1 0 -0.435023 -3.530851 -0.569277 38 1 0 -0.996588 1.175957 -1.370750 39 1 0 -2.754656 0.002536 -2.536660 40 1 0 -5.985014 -1.233985 1.001209 41 1 0 -5.166686 -0.298252 -3.111138 42 1 0 -3.594476 2.111785 2.214047 43 1 0 3.090492 -1.317786 3.222273 44 1 0 -2.857262 4.391083 -1.191223 45 1 0 5.145466 -1.155347 2.205723 46 1 0 3.050934 0.072362 -1.334502 47 1 0 7.270391 -0.415169 1.218087 48 1 0 5.195731 0.809193 -2.343148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442666 0.000000 3 F 8.743056 4.676600 0.000000 4 O 4.605836 4.266563 6.290443 0.000000 5 N 5.067213 3.481457 6.086987 2.959893 0.000000 6 N 2.560368 5.323575 8.701609 3.096430 4.796292 7 N 5.960909 4.621355 6.403364 2.830692 1.353053 8 N 7.149480 4.673514 5.972494 4.775737 2.188734 9 N 9.352056 12.796222 15.735781 9.472149 11.021176 10 C 3.851238 2.894423 5.668698 1.404947 2.467328 11 C 2.836530 3.123340 6.368414 2.390958 3.829436 12 C 3.658644 2.931405 6.372331 2.405408 1.448644 13 C 5.009009 2.370827 4.132862 2.418732 2.854969 14 C 3.924247 4.149744 6.406098 2.812571 5.018014 15 C 1.746758 4.153939 7.832707 3.018004 4.305232 16 C 5.227316 1.353763 3.587336 3.733123 3.357549 17 C 6.243747 3.614425 3.609856 2.744654 3.626508 18 C 2.535842 6.239385 9.956014 4.364252 5.637188 19 C 6.533199 2.333997 2.342973 4.863122 4.387434 20 C 7.389889 4.108546 2.353317 4.132135 4.598739 21 C 5.931624 3.537650 5.811298 4.190478 1.341676 22 C 1.716833 5.996893 10.136243 5.114238 5.851401 23 C 7.488192 3.588996 1.339477 4.988917 4.894049 24 C 3.983770 7.611078 11.107850 5.145016 6.581535 25 C 7.093979 5.156647 6.300415 4.037781 2.088164 26 C 4.711011 8.713606 12.415317 6.526008 7.758880 27 C 4.967622 8.005479 11.027794 4.825432 6.583413 28 C 6.084716 9.979015 13.512001 7.437696 8.760440 29 C 6.286642 9.364636 12.243508 5.994135 7.734612 30 C 6.763091 10.273019 13.435765 7.211099 8.751138 31 C 8.194875 11.664886 14.695742 8.437944 9.987324 32 H 2.778884 2.381723 6.067931 3.302871 4.078221 33 H 3.340702 3.900080 7.420898 2.561835 2.075096 34 H 3.327135 2.309337 6.395799 3.350345 2.059536 35 H 4.385331 4.992713 6.960543 2.519411 5.193645 36 H 4.792617 3.970524 5.478805 3.098844 5.152374 37 H 3.834107 4.668557 7.097428 3.841067 5.928393 38 H 5.211282 4.581705 6.362050 0.972313 2.492149 39 H 6.448687 4.490757 4.494545 2.324104 3.866411 40 H 6.939921 2.571237 2.606937 5.834873 5.072388 41 H 8.342713 5.191398 2.596002 4.751818 5.409861 42 H 5.806102 3.105436 5.819071 4.844046 2.128899 43 H 2.454156 6.803944 11.093726 6.153751 6.665740 44 H 8.042795 6.160051 6.755406 4.640114 3.128901 45 H 4.446222 8.706800 12.661509 7.039565 8.052450 46 H 4.891422 7.369168 10.096924 3.869326 5.870276 47 H 6.788173 10.847235 14.510067 8.485476 9.695904 48 H 7.107152 9.827290 12.353022 6.132485 7.997672 6 7 8 9 10 6 N 0.000000 7 N 5.123461 0.000000 8 N 6.967476 2.255785 0.000000 9 N 7.609479 10.663610 12.731154 0.000000 10 C 3.197310 2.982284 4.421566 10.315645 0.000000 11 C 2.488982 4.473413 5.861332 10.037987 1.558805 12 C 3.532424 2.428329 3.602788 10.317537 1.548848 13 C 4.648033 3.362788 4.197450 11.764829 1.535940 14 C 3.030680 5.405387 6.923544 10.114997 2.552553 15 C 1.295907 4.929256 6.480290 8.866414 2.545258 16 C 5.505912 4.194005 4.365241 12.869684 2.575177 17 C 5.471474 3.660859 4.523259 12.154577 2.547017 18 C 1.378679 6.016309 7.785134 6.865726 4.404494 19 C 6.838878 5.090966 4.837765 14.169302 3.864680 20 C 6.810935 4.649137 4.980631 13.511822 3.841289 21 C 6.033367 2.199854 1.321841 12.263322 3.531469 22 C 2.313051 6.493972 7.967754 7.770737 4.787025 23 C 7.377994 5.257086 5.107847 14.437777 4.329227 24 C 2.455969 6.720648 8.646748 5.390292 5.504975 25 C 6.432997 1.322145 1.354839 11.768352 4.084041 26 C 3.735380 7.950114 9.791145 4.831969 6.808209 27 C 2.834323 6.442750 8.545032 4.834518 5.529950 28 C 4.871774 8.791487 10.713271 3.509108 7.898051 29 C 4.217382 7.450510 9.583458 3.511602 6.822044 30 C 5.066401 8.570287 10.620077 2.595395 7.905911 31 C 6.467992 9.698277 11.763982 1.159601 9.226391 32 H 3.327033 4.964313 5.975195 10.936138 2.141941 33 H 2.940633 2.716188 4.201158 9.325254 2.162287 34 H 3.963135 3.304085 3.918052 10.955245 2.197243 35 H 2.798496 5.326950 7.103734 9.326171 2.824601 36 H 4.063947 5.509459 6.829278 11.074070 2.769543 37 H 3.274105 6.411277 7.881795 10.187798 3.500159 38 H 3.758693 1.999945 4.090649 9.618690 1.934501 39 H 5.239024 3.566515 4.851572 11.449046 2.708007 40 H 7.575153 5.908103 5.355188 15.012196 4.726851 41 H 7.551233 5.239951 5.592480 13.920585 4.710253 42 H 6.355406 3.227604 2.150826 12.859103 3.920254 43 H 3.355216 7.340710 8.713144 7.737379 5.803317 44 H 7.158255 2.101050 2.148985 11.969321 4.923898 45 H 4.092101 8.407914 10.100571 5.634158 7.118680 46 H 2.459988 5.634096 7.803302 5.654255 4.724063 47 H 5.836190 9.770760 11.632224 3.488887 8.887564 48 H 4.849413 7.536498 9.725299 3.493015 7.133729 11 12 13 14 15 11 C 0.000000 12 C 2.550188 0.000000 13 C 2.525562 2.529218 0.000000 14 C 1.532058 3.908624 3.081759 0.000000 15 C 1.507030 2.892288 3.867382 2.493837 0.000000 16 C 3.173075 3.085684 1.393397 3.859763 4.490372 17 C 3.557869 3.644595 1.394723 3.618446 4.906347 18 C 3.671376 4.390545 5.883928 4.291113 2.217278 19 C 4.450861 4.387541 2.448614 4.880886 5.828732 20 C 4.735892 4.804124 2.438005 4.683538 6.161493 21 C 4.826349 2.529344 3.450860 6.030882 5.404723 22 C 3.915543 4.534846 6.174736 4.771400 2.436468 23 C 5.073380 5.078048 2.793395 5.202444 6.525090 24 C 4.936884 5.496532 7.012130 5.346352 3.584043 25 C 5.611739 3.472945 4.079787 6.528938 6.168981 26 C 6.159371 6.674192 8.317816 6.588056 4.723395 27 C 5.213819 5.680230 6.995130 5.423261 4.118909 28 C 7.350606 7.784185 9.412722 7.669731 5.971755 29 C 6.574832 6.947526 8.261805 6.690593 5.503893 30 C 7.531046 7.904868 9.390120 7.716284 6.299812 31 C 8.911484 9.227280 10.690958 9.029560 7.717205 32 H 1.093900 2.827747 2.628926 2.152331 2.111111 33 H 2.842859 1.091792 3.461379 4.175495 2.619075 34 H 2.743108 1.089175 2.866701 4.224003 3.053853 35 H 2.164585 4.179190 3.549550 1.090384 2.748788 36 H 2.171215 4.246901 2.712527 1.092633 3.446487 37 H 2.164380 4.705877 4.022789 1.092561 2.726903 38 H 3.222367 2.418995 2.721192 3.771767 3.750650 39 H 3.737896 3.885344 2.128368 3.606970 4.928167 40 H 5.167271 5.066184 3.424098 5.668209 6.472986 41 H 5.614771 5.714231 3.422355 5.379791 7.016792 42 H 4.981238 2.865676 3.743589 6.268665 5.555438 43 H 4.950988 5.405746 7.173816 5.815448 3.496329 44 H 6.468295 4.455994 4.878751 7.253011 7.021254 45 H 6.341979 6.894586 8.601118 6.867809 4.849502 46 H 4.563401 5.034216 6.131205 4.697623 3.712649 47 H 8.288978 8.710638 10.405464 8.629878 6.867868 48 H 7.039513 7.347905 8.496489 7.039921 6.135967 16 17 18 19 20 16 C 0.000000 17 C 2.369281 0.000000 18 C 6.623467 6.791473 0.000000 19 C 1.383675 2.782502 7.985216 0.000000 20 C 2.755074 1.390419 8.129793 2.423728 0.000000 21 C 3.490109 4.157107 6.818561 4.213548 4.789593 22 C 6.646568 7.273812 1.367418 8.000971 8.542375 23 C 2.365363 2.384774 8.629995 1.386149 1.385090 24 C 7.890795 7.762679 1.475689 9.244954 9.135628 25 C 4.665353 4.188686 7.299596 5.279041 4.850195 26 C 9.114860 9.127187 2.510837 10.480816 10.494669 27 C 8.059266 7.517734 2.482068 9.366677 8.896395 28 C 10.301406 10.113340 3.780958 11.660298 11.494006 29 C 9.376261 8.681644 3.761788 10.665651 10.048958 30 C 10.420855 9.916711 4.270368 11.746658 11.294722 31 C 11.767654 11.135280 5.706137 13.078519 12.502969 32 H 2.754576 3.835448 4.311109 3.979439 4.804502 33 H 4.136660 4.473761 3.596451 5.461163 5.726345 34 H 2.925624 4.168178 4.666249 4.207970 5.167372 35 H 4.584151 3.832553 4.100628 5.607698 4.994172 36 H 3.406735 2.990371 5.353899 4.191854 3.845669 37 H 4.579634 4.619009 4.323746 5.545833 5.575460 38 H 4.000175 2.889259 4.900116 5.051112 4.202651 39 H 3.348925 1.083056 6.579744 3.865501 2.147234 40 H 2.151797 3.864831 8.640400 1.082380 3.408810 41 H 3.838067 2.163546 8.897673 3.398448 1.083076 42 H 3.387056 4.638113 7.066170 4.037354 5.151207 43 H 7.562645 8.310750 2.211392 8.906539 9.566172 44 H 5.550649 4.729106 8.029684 6.046845 5.281954 45 H 9.255366 9.530351 2.741224 10.621687 10.870451 46 H 7.279297 6.544524 2.668123 8.544581 7.914875 47 H 11.242504 11.149502 4.656636 12.609041 12.527927 48 H 9.700516 8.751232 4.629230 10.936089 10.086391 21 22 23 24 25 21 C 0.000000 22 C 6.868150 0.000000 23 C 4.791610 8.835812 0.000000 24 C 7.817207 2.539721 9.776718 0.000000 25 C 2.088676 7.704861 5.337112 7.997457 0.000000 26 C 8.937154 3.035831 11.084338 1.399922 9.193384 27 C 7.886801 3.763684 9.710782 1.399797 7.705494 28 C 9.963799 4.416162 12.180579 2.421271 10.007361 29 C 9.030213 4.947337 10.939755 2.420822 8.654899 30 C 10.007415 5.212150 12.117354 2.794899 9.764650 31 C 11.237287 6.624155 13.388318 4.230693 10.842053 32 H 4.830754 4.223916 4.836652 5.693043 5.969530 33 H 3.243853 3.829966 6.113173 4.585184 3.882372 34 H 2.647297 4.488790 5.156291 5.920846 4.135173 35 H 6.335641 4.874036 5.750893 4.904226 6.507165 36 H 6.021136 5.793400 4.349883 6.405475 6.492328 37 H 6.909625 4.662591 5.961836 5.391960 7.550474 38 H 3.709695 5.646808 5.099565 5.568332 3.193768 39 H 4.614061 7.252925 3.371002 7.380461 4.212853 40 H 4.695906 8.505912 2.160695 9.964566 6.001294 41 H 5.601328 9.413261 2.143046 9.806978 5.334626 42 H 1.080406 6.911176 4.869392 8.185040 3.148122 43 H 7.605587 1.079781 9.805020 2.944398 8.507652 44 H 3.132509 8.545636 5.900332 8.591765 1.080261 45 H 9.152811 2.748842 11.340037 2.161367 9.633805 46 H 7.202186 4.021677 8.793762 2.144929 6.904198 47 H 10.862318 5.081377 13.177596 3.404598 10.967187 48 H 9.300180 5.885710 11.079973 3.404207 8.686899 26 27 28 29 30 26 C 0.000000 27 C 2.412824 0.000000 28 C 1.385544 2.787914 0.000000 29 C 2.786750 1.386038 2.424049 0.000000 30 C 2.408420 2.409084 1.399442 1.398932 0.000000 31 C 3.720800 3.722442 2.454305 2.455567 1.435795 32 H 6.807442 6.140252 8.075048 7.518619 8.387858 33 H 5.724349 4.791169 6.794318 6.026224 6.925258 34 H 6.984872 6.325437 8.189702 7.633197 8.476827 35 H 6.203110 4.735370 7.150409 5.915467 7.028901 36 H 7.668196 6.401223 8.732500 7.638268 8.721655 37 H 6.499329 5.639041 7.610076 6.885781 7.780943 38 H 6.924994 5.152311 7.761481 6.224088 7.458933 39 H 8.773132 6.957861 9.651605 8.029204 9.322959 40 H 11.142561 10.193841 12.370790 11.520022 12.545739 41 H 11.188689 9.440774 12.115523 10.514956 11.811147 42 H 9.237291 8.421035 10.346950 9.622908 10.523591 43 H 2.933817 4.301043 4.263654 5.302710 5.288829 44 H 9.790582 8.149885 10.496857 8.979645 10.127539 45 H 1.084563 3.401223 2.132481 3.871143 3.385716 46 H 3.390722 1.083647 3.871483 2.148405 3.395576 47 H 2.147869 3.871948 1.084057 3.405523 2.155702 48 H 3.870858 2.148097 3.405477 1.084120 2.154985 31 32 33 34 35 31 C 0.000000 32 H 9.794406 0.000000 33 H 8.238316 3.322734 0.000000 34 H 9.840458 2.599579 1.779377 0.000000 35 H 8.277685 3.058666 4.260631 4.720019 0.000000 36 H 10.007889 2.496824 4.737806 4.538119 1.776512 37 H 9.099363 2.478514 4.893261 4.857330 1.774729 38 H 8.623878 4.034742 2.556466 3.475409 3.466424 39 H 10.472693 4.285617 4.507335 4.622705 3.501711 40 H 13.904259 4.514664 6.141149 4.682160 6.488195 41 H 12.955979 5.777814 6.574940 6.168825 5.545739 42 H 11.802224 4.751164 3.639949 2.544372 6.733096 43 H 6.629813 5.160455 4.661923 5.263112 5.932295 44 H 11.109175 6.907136 4.771557 5.186705 7.115927 45 H 4.584766 6.836313 5.983673 7.039257 6.641614 46 H 4.601133 5.572737 4.247563 5.792272 3.922713 47 H 2.673514 8.952628 7.710282 9.048339 8.154163 48 H 2.675293 8.047920 6.477496 8.138298 6.155944 36 37 38 39 40 36 H 0.000000 37 H 1.773163 0.000000 38 H 3.969358 4.807468 0.000000 39 H 3.114019 4.662200 2.413932 0.000000 40 H 5.008519 6.208415 6.026475 4.947799 0.000000 41 H 4.500464 6.268922 4.753100 2.497676 4.296121 42 H 6.247541 7.040481 4.524994 5.265306 4.287170 43 H 6.833230 5.630521 6.634669 8.311096 9.343712 44 H 7.179217 8.307291 3.719055 4.591304 6.799336 45 H 7.955726 6.669745 7.480037 9.286701 11.195741 46 H 5.598500 5.071549 4.195435 5.929160 9.423930 47 H 9.705086 8.501503 8.807764 10.713271 13.282442 48 H 7.902121 7.327209 6.278925 7.993547 11.847716 41 42 43 44 45 41 H 0.000000 42 H 6.052910 0.000000 43 H 10.456220 7.580717 0.000000 44 H 5.568606 4.163478 9.351251 0.000000 45 H 11.633748 9.330638 2.298407 10.312408 0.000000 46 H 8.415644 7.804673 4.764271 7.319744 4.292729 47 H 13.169539 11.199231 4.722609 11.466219 2.457356 48 H 10.449686 9.986617 6.319018 8.888620 4.955217 46 47 48 46 H 0.000000 47 H 4.955524 0.000000 48 H 2.482024 4.299497 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833523 0.0629022 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6889278231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6467531856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000013 0.000047 -0.000155 Rot= 1.000000 -0.000009 0.000012 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3416 3126. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3064 376. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757841 A.U. after 7 cycles NFock= 7 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 0.000007473 0.000006583 0.000020132 2 9 0.000004326 0.000001088 -0.000005641 3 9 0.000010498 -0.000000966 0.000000186 4 8 0.000020661 -0.000024995 -0.000000167 5 7 -0.000018278 -0.000026042 -0.000053904 6 7 -0.000003610 0.000013183 -0.000027969 7 7 0.000028678 0.000009976 0.000028420 8 7 -0.000046379 0.000016108 0.000008907 9 7 0.000024800 0.000002893 -0.000011218 10 6 0.000004885 0.000020127 -0.000013370 11 6 -0.000007088 -0.000024081 0.000012315 12 6 0.000013172 0.000001964 0.000021426 13 6 0.000001898 -0.000014858 0.000016795 14 6 0.000000205 0.000000065 -0.000004593 15 6 -0.000005853 -0.000003935 -0.000011500 16 6 -0.000011624 -0.000002864 -0.000009218 17 6 -0.000017620 -0.000005121 -0.000020428 18 6 0.000002081 -0.000018089 0.000005947 19 6 0.000018605 -0.000003728 0.000016124 20 6 0.000019764 0.000011388 -0.000006123 21 6 0.000021582 0.000046378 0.000021134 22 6 -0.000008106 -0.000001637 -0.000000953 23 6 -0.000024481 0.000002624 0.000000383 24 6 -0.000004617 0.000008395 0.000012799 25 6 0.000001319 -0.000026712 0.000018063 26 6 0.000012706 -0.000018096 0.000025136 27 6 0.000007880 0.000016507 -0.000027453 28 6 0.000024358 -0.000004362 0.000020649 29 6 -0.000020508 0.000008314 -0.000027736 30 6 0.000003262 -0.000003112 -0.000004225 31 6 -0.000047696 -0.000002014 0.000021859 32 1 -0.000006893 0.000017926 -0.000008473 33 1 -0.000001870 -0.000001109 0.000011267 34 1 -0.000001341 -0.000001255 -0.000001983 35 1 0.000002153 -0.000001924 -0.000010601 36 1 0.000007050 0.000002370 0.000002005 37 1 -0.000002820 0.000005455 -0.000000293 38 1 -0.000016770 0.000000184 0.000000755 39 1 -0.000003063 0.000003879 -0.000000424 40 1 -0.000004386 -0.000001382 0.000003020 41 1 -0.000000833 0.000001862 -0.000005753 42 1 0.000007371 -0.000006510 -0.000009143 43 1 0.000003039 -0.000001260 -0.000000265 44 1 0.000001983 -0.000006070 0.000005627 45 1 0.000001393 0.000001646 -0.000012224 46 1 0.000011062 0.000003618 -0.000000912 47 1 -0.000003564 -0.000003898 0.000003398 48 1 -0.000004804 0.000001484 -0.000001779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053904 RMS 0.000014665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037594 RMS 0.000009693 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= -2.30D-07 DEPred=-2.23D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.56D-03 DXMaxT set to 2.14D-01 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00311 0.00375 0.00506 0.00667 0.00749 Eigenvalues --- 0.01001 0.01094 0.01254 0.01506 0.01610 Eigenvalues --- 0.01625 0.01653 0.01752 0.01797 0.01814 Eigenvalues --- 0.02017 0.02091 0.02105 0.02154 0.02160 Eigenvalues --- 0.02182 0.02189 0.02192 0.02204 0.02211 Eigenvalues --- 0.02215 0.02219 0.02244 0.02251 0.02278 Eigenvalues --- 0.02281 0.02291 0.02398 0.02458 0.02501 Eigenvalues --- 0.02554 0.02805 0.02882 0.03853 0.04878 Eigenvalues --- 0.05034 0.05426 0.05628 0.05688 0.05871 Eigenvalues --- 0.06228 0.07150 0.07801 0.09264 0.12713 Eigenvalues --- 0.14795 0.15791 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16017 0.16045 0.16126 0.16253 0.16941 Eigenvalues --- 0.17389 0.18837 0.20489 0.21939 0.22324 Eigenvalues --- 0.22553 0.23152 0.23287 0.23558 0.24151 Eigenvalues --- 0.24255 0.24510 0.24901 0.24963 0.24984 Eigenvalues --- 0.24999 0.25051 0.25214 0.25341 0.26727 Eigenvalues --- 0.27296 0.28474 0.28982 0.29062 0.30004 Eigenvalues --- 0.31154 0.32343 0.32868 0.33805 0.34504 Eigenvalues --- 0.34553 0.34587 0.34646 0.34862 0.35171 Eigenvalues --- 0.35404 0.35460 0.35489 0.35501 0.35577 Eigenvalues --- 0.35648 0.35735 0.35946 0.36037 0.36053 Eigenvalues --- 0.36237 0.39786 0.40298 0.41972 0.42515 Eigenvalues --- 0.43112 0.43800 0.45199 0.45870 0.46370 Eigenvalues --- 0.46783 0.47124 0.47573 0.47703 0.47867 Eigenvalues --- 0.48149 0.48428 0.49161 0.49875 0.52332 Eigenvalues --- 0.53193 0.53301 0.55013 0.56270 0.60284 Eigenvalues --- 0.61857 0.65390 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.02167845D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30137 0.04792 -0.07385 -0.11083 -0.10917 RFO-DIIS coefs: -0.01790 -0.00827 -0.02929 Iteration 1 RMS(Cart)= 0.00097909 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30089 0.00002 -0.00019 0.00014 -0.00005 3.30084 R2 3.24434 -0.00001 0.00003 -0.00002 0.00001 3.24435 R3 2.55824 -0.00000 -0.00006 0.00003 -0.00004 2.55821 R4 2.53124 -0.00001 0.00008 -0.00007 0.00000 2.53124 R5 2.65496 -0.00001 0.00011 -0.00009 0.00002 2.65499 R6 1.83741 0.00000 0.00003 -0.00001 0.00002 1.83743 R7 2.55690 -0.00003 0.00004 -0.00007 -0.00003 2.55687 R8 2.73754 0.00001 0.00008 -0.00006 0.00003 2.73757 R9 2.53540 0.00002 -0.00007 0.00007 0.00000 2.53540 R10 2.44891 0.00002 0.00004 -0.00000 0.00004 2.44894 R11 2.60533 0.00001 -0.00008 0.00006 -0.00002 2.60531 R12 2.49849 0.00001 0.00001 0.00000 0.00001 2.49850 R13 2.49792 -0.00000 0.00004 -0.00004 -0.00000 2.49792 R14 2.56027 0.00001 -0.00007 0.00005 -0.00002 2.56025 R15 2.19133 0.00003 -0.00002 0.00003 0.00000 2.19133 R16 2.94571 -0.00001 -0.00009 0.00004 -0.00006 2.94566 R17 2.92690 0.00003 -0.00003 0.00007 0.00004 2.92694 R18 2.90251 0.00001 -0.00007 0.00012 0.00005 2.90256 R19 2.89517 0.00000 -0.00001 0.00005 0.00005 2.89522 R20 2.84787 -0.00000 0.00004 -0.00002 0.00002 2.84789 R21 2.06717 -0.00001 0.00004 -0.00006 -0.00001 2.06716 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05824 -0.00000 0.00001 -0.00002 -0.00001 2.05823 R24 2.63314 -0.00001 0.00003 0.00001 0.00004 2.63318 R25 2.63564 0.00002 -0.00009 0.00009 0.00001 2.63565 R26 2.06053 0.00001 -0.00002 0.00003 0.00001 2.06054 R27 2.06478 -0.00001 0.00003 -0.00004 -0.00002 2.06476 R28 2.06464 -0.00000 0.00001 -0.00002 -0.00001 2.06463 R29 2.61477 -0.00001 0.00001 -0.00004 -0.00003 2.61474 R30 2.62751 -0.00001 0.00006 -0.00005 0.00001 2.62752 R31 2.04668 -0.00000 0.00001 -0.00001 0.00000 2.04668 R32 2.58405 0.00000 0.00002 -0.00001 0.00001 2.58405 R33 2.78865 0.00001 -0.00002 0.00004 0.00002 2.78867 R34 2.61944 0.00001 -0.00002 0.00005 0.00003 2.61947 R35 2.04540 0.00001 -0.00001 0.00003 0.00001 2.04541 R36 2.61744 0.00002 -0.00007 0.00006 -0.00001 2.61743 R37 2.04672 0.00001 -0.00002 0.00003 0.00001 2.04673 R38 2.04167 -0.00001 0.00002 -0.00003 -0.00001 2.04166 R39 2.04049 0.00000 -0.00001 0.00001 0.00001 2.04050 R40 2.64547 0.00002 -0.00004 0.00006 0.00002 2.64549 R41 2.64523 0.00003 -0.00008 0.00014 0.00006 2.64529 R42 2.04140 -0.00001 0.00001 -0.00002 -0.00001 2.04139 R43 2.61830 -0.00000 -0.00000 -0.00003 -0.00003 2.61827 R44 2.04953 -0.00001 0.00003 -0.00004 -0.00001 2.04952 R45 2.61923 -0.00002 0.00005 -0.00008 -0.00003 2.61920 R46 2.04780 -0.00001 0.00003 -0.00004 -0.00001 2.04778 R47 2.64456 0.00002 -0.00004 0.00009 0.00005 2.64461 R48 2.04857 -0.00000 0.00000 0.00000 0.00001 2.04858 R49 2.64360 0.00002 -0.00004 0.00006 0.00002 2.64362 R50 2.04869 0.00000 -0.00000 0.00002 0.00001 2.04870 R51 2.71326 -0.00002 0.00006 -0.00009 -0.00003 2.71323 A1 1.56041 -0.00000 0.00004 -0.00002 0.00002 1.56042 A2 1.87679 -0.00002 -0.00008 -0.00011 -0.00019 1.87661 A3 2.09657 0.00001 0.00010 0.00000 0.00010 2.09667 A4 1.91013 -0.00000 -0.00002 0.00005 0.00002 1.91015 A5 2.26901 -0.00001 -0.00004 0.00001 -0.00003 2.26898 A6 1.95405 -0.00002 -0.00001 -0.00002 -0.00003 1.95402 A7 1.79103 -0.00001 0.00006 -0.00012 -0.00005 1.79098 A8 1.79024 -0.00004 0.00008 -0.00014 -0.00006 1.79019 A9 1.87523 -0.00000 0.00002 -0.00009 -0.00008 1.87515 A10 1.90150 0.00002 -0.00006 0.00009 0.00002 1.90152 A11 1.93003 -0.00000 0.00004 0.00002 0.00007 1.93010 A12 1.92497 -0.00002 0.00010 -0.00019 -0.00009 1.92488 A13 1.90915 -0.00000 -0.00007 0.00005 -0.00002 1.90913 A14 1.92246 0.00001 -0.00003 0.00012 0.00010 1.92256 A15 1.94332 0.00001 -0.00002 0.00007 0.00005 1.94337 A16 1.95874 -0.00001 0.00016 -0.00019 -0.00003 1.95872 A17 1.85658 -0.00001 0.00011 -0.00016 -0.00005 1.85653 A18 1.92483 -0.00000 0.00001 -0.00003 -0.00002 1.92481 A19 1.90161 0.00000 -0.00013 0.00018 0.00004 1.90165 A20 1.87546 0.00001 -0.00013 0.00014 0.00001 1.87546 A21 1.93303 0.00003 0.00004 0.00004 0.00008 1.93312 A22 1.89760 -0.00001 0.00009 -0.00001 0.00008 1.89767 A23 1.87885 -0.00001 -0.00012 -0.00000 -0.00012 1.87873 A24 1.89724 -0.00000 -0.00006 0.00008 0.00002 1.89726 A25 1.94798 -0.00001 0.00000 -0.00005 -0.00004 1.94794 A26 1.90845 0.00000 0.00004 -0.00005 -0.00001 1.90844 A27 2.14665 -0.00001 -0.00009 0.00005 -0.00004 2.14661 A28 2.10540 0.00001 0.00003 -0.00001 0.00003 2.10543 A29 2.03113 -0.00000 0.00005 -0.00005 0.00001 2.03113 A30 1.92196 0.00001 -0.00006 0.00010 0.00004 1.92200 A31 1.92880 -0.00000 -0.00000 -0.00000 -0.00001 1.92879 A32 1.91943 -0.00001 0.00003 -0.00006 -0.00004 1.91940 A33 1.90128 -0.00000 0.00000 -0.00001 -0.00000 1.90128 A34 1.89856 -0.00000 0.00002 -0.00001 0.00001 1.89858 A35 1.89324 0.00000 0.00002 -0.00003 -0.00001 1.89323 A36 1.98570 0.00001 0.00001 0.00000 0.00001 1.98571 A37 2.11451 0.00000 -0.00002 0.00003 0.00001 2.11452 A38 2.18296 -0.00001 0.00001 -0.00003 -0.00003 2.18294 A39 2.08227 -0.00001 -0.00000 0.00001 0.00001 2.08228 A40 2.04189 0.00000 0.00007 -0.00006 0.00001 2.04190 A41 2.15901 0.00001 -0.00007 0.00005 -0.00002 2.15898 A42 2.13236 -0.00000 -0.00000 0.00001 0.00001 2.13237 A43 2.05700 0.00000 0.00002 -0.00002 -0.00000 2.05700 A44 2.09380 -0.00000 -0.00001 0.00000 -0.00001 2.09379 A45 2.00308 0.00001 0.00003 0.00001 0.00004 2.00312 A46 2.07152 0.00001 -0.00001 0.00007 0.00006 2.07158 A47 2.20850 -0.00002 -0.00002 -0.00008 -0.00010 2.20840 A48 2.04716 -0.00000 0.00002 -0.00001 0.00001 2.04717 A49 2.11240 0.00000 -0.00001 0.00002 0.00001 2.11241 A50 2.12363 0.00000 -0.00001 -0.00001 -0.00002 2.12360 A51 2.06749 -0.00000 -0.00003 0.00001 -0.00002 2.06746 A52 2.12093 -0.00000 -0.00001 0.00001 -0.00000 2.12093 A53 2.09477 0.00000 0.00004 -0.00002 0.00002 2.09479 A54 1.92890 0.00002 -0.00003 0.00005 0.00002 1.92892 A55 2.14096 -0.00002 0.00015 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-1.03097 -0.00000 0.00028 -0.00009 0.00019 -1.03079 D63 1.92919 -0.00001 0.00033 -0.00020 0.00013 1.92932 D64 -1.21796 -0.00000 0.00026 -0.00003 0.00023 -1.21773 D65 -2.17642 -0.00000 0.00043 -0.00027 0.00016 -2.17626 D66 0.95962 0.00000 0.00036 -0.00009 0.00026 0.95988 D67 -0.10586 0.00000 0.00020 0.00001 0.00021 -0.10565 D68 3.03019 0.00001 0.00012 0.00018 0.00031 3.03049 D69 -0.00168 0.00000 -0.00012 0.00010 -0.00002 -0.00170 D70 3.13328 0.00000 0.00001 -0.00004 -0.00003 3.13325 D71 -3.13974 -0.00000 -0.00030 0.00028 -0.00002 -3.13975 D72 -0.00478 0.00000 -0.00017 0.00015 -0.00002 -0.00480 D73 -3.13546 0.00000 -0.00007 0.00009 0.00002 -3.13544 D74 0.01416 -0.00000 -0.00004 0.00002 -0.00001 0.01415 D75 0.00269 0.00000 0.00011 -0.00009 0.00002 0.00270 D76 -3.13088 -0.00000 0.00014 -0.00016 -0.00002 -3.13089 D77 3.13822 -0.00000 0.00023 -0.00023 0.00000 3.13823 D78 -0.00161 -0.00000 0.00016 -0.00015 0.00001 -0.00160 D79 0.00312 -0.00000 0.00010 -0.00009 0.00001 0.00313 D80 -3.13671 -0.00000 0.00004 -0.00002 0.00001 -3.13670 D81 0.00085 -0.00000 0.00002 -0.00001 0.00000 0.00086 D82 -3.14115 0.00000 -0.00004 0.00006 0.00002 -3.14113 D83 3.13425 0.00000 -0.00002 0.00005 0.00004 3.13429 D84 -0.00776 0.00000 -0.00007 0.00013 0.00005 -0.00770 D85 0.00394 -0.00000 -0.00010 0.00011 0.00001 0.00395 D86 -3.12330 0.00000 0.00009 0.00013 0.00021 -3.12309 D87 3.13093 -0.00000 0.00001 -0.00017 -0.00016 3.13077 D88 0.00368 -0.00000 0.00021 -0.00015 0.00005 0.00373 D89 -2.93660 0.00001 0.00109 0.00026 0.00135 -2.93524 D90 0.20689 0.00000 0.00111 0.00022 0.00133 0.20823 D91 0.22011 0.00001 0.00097 0.00055 0.00152 0.22164 D92 -2.91958 0.00001 0.00099 0.00051 0.00150 -2.91808 D93 3.14154 -0.00000 0.00004 -0.00007 -0.00003 3.14151 D94 0.00077 0.00000 0.00004 -0.00002 0.00001 0.00078 D95 -0.00182 -0.00000 0.00011 -0.00014 -0.00003 -0.00186 D96 3.14059 0.00000 0.00010 -0.00009 0.00001 3.14060 D97 3.13976 0.00000 -0.00010 0.00012 0.00002 3.13978 D98 -0.00267 0.00000 -0.00009 0.00007 -0.00002 -0.00269 D99 -0.00143 0.00000 -0.00004 0.00005 0.00001 -0.00143 D100 3.13933 -0.00000 -0.00004 0.00000 -0.00004 3.13929 D101 -3.12997 -0.00000 0.00005 0.00001 0.00005 -3.12992 D102 0.02563 0.00000 0.00013 -0.00001 0.00012 0.02574 D103 0.00973 0.00000 0.00003 0.00005 0.00007 0.00980 D104 -3.11786 0.00000 0.00011 0.00003 0.00014 -3.11772 D105 3.13177 0.00000 -0.00005 0.00001 -0.00003 3.13174 D106 -0.00837 0.00000 -0.00010 0.00005 -0.00004 -0.00842 D107 -0.00797 -0.00000 -0.00003 -0.00003 -0.00006 -0.00802 D108 3.13507 -0.00000 -0.00008 0.00001 -0.00007 3.13500 D109 -0.00484 -0.00000 -0.00001 -0.00002 -0.00003 -0.00488 D110 -3.13976 -0.00000 0.00001 -0.00001 0.00000 -3.13976 D111 3.12295 -0.00000 -0.00009 -0.00001 -0.00010 3.12285 D112 -0.01197 -0.00000 -0.00006 0.00000 -0.00006 -0.01203 D113 0.00136 -0.00000 0.00001 -0.00001 -0.00000 0.00136 D114 -3.13866 0.00000 0.00000 0.00003 0.00003 -3.13863 D115 3.14149 -0.00000 0.00006 -0.00005 0.00001 3.14149 D116 0.00147 -0.00000 0.00005 -0.00001 0.00004 0.00150 D117 -0.00191 -0.00000 -0.00001 -0.00002 -0.00003 -0.00194 D118 -3.14042 -0.00000 0.00001 -0.00004 -0.00003 -3.14045 D119 3.13304 -0.00000 -0.00003 -0.00003 -0.00006 3.13298 D120 -0.00547 -0.00000 -0.00001 -0.00005 -0.00006 -0.00553 D121 0.00364 0.00000 0.00001 0.00004 0.00005 0.00368 D122 -3.14104 0.00000 -0.00001 0.00006 0.00005 -3.14099 D123 -3.13952 0.00000 0.00002 -0.00000 0.00001 -3.13950 D124 -0.00101 0.00000 -0.00000 0.00002 0.00001 -0.00100 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005527 0.000006 NO RMS Displacement 0.000979 0.000004 NO Predicted change in Energy=-1.000418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752277 -1.718199 2.594315 2 9 0 -3.548880 -0.961822 1.776649 3 9 0 -6.994293 -0.946253 -1.385514 4 8 0 -0.814702 0.225073 -1.276102 5 7 0 -2.101683 2.015304 0.699084 6 7 0 1.550914 -1.060713 0.252225 7 7 0 -1.836440 2.723572 -0.422839 8 7 0 -3.642463 3.568420 0.632288 9 7 0 8.616383 1.014756 -1.665359 10 6 0 -1.510429 -0.227538 -0.142516 11 6 0 -0.881018 -1.589940 0.278767 12 6 0 -1.350477 0.812306 0.994210 13 6 0 -2.997664 -0.431810 -0.467478 14 6 0 -0.814476 -2.562715 -0.902995 15 6 0 0.484323 -1.421151 0.894012 16 6 0 -3.942769 -0.784925 0.493613 17 6 0 -3.470455 -0.263065 -1.768730 18 6 0 2.651590 -0.991279 1.079525 19 6 0 -5.287143 -0.963336 0.219126 20 6 0 -4.810796 -0.432694 -2.097353 21 6 0 -3.185400 2.525467 1.303559 22 6 0 2.407093 -1.310906 2.386393 23 6 0 -5.698033 -0.779734 -1.091949 24 6 0 3.945316 -0.575524 0.504103 25 6 0 -2.787088 3.642431 -0.415765 26 6 0 5.143456 -0.714770 1.214658 27 6 0 3.978409 -0.025945 -0.782902 28 6 0 6.346286 -0.305567 0.661984 29 6 0 5.176524 0.384685 -1.345896 30 6 0 6.366494 0.248059 -0.623161 31 6 0 7.610833 0.672173 -1.200400 32 1 0 -1.537662 -2.008504 1.047027 33 1 0 -0.293944 1.072157 1.084919 34 1 0 -1.709597 0.424116 1.946382 35 1 0 -0.148702 -2.172276 -1.673222 36 1 0 -1.807605 -2.709888 -1.334113 37 1 0 -0.435372 -3.531179 -0.568281 38 1 0 -0.997225 1.175334 -1.371522 39 1 0 -2.754423 0.001649 -2.536998 40 1 0 -5.985194 -1.233647 1.000930 41 1 0 -5.166378 -0.299344 -3.111672 42 1 0 -3.593054 2.113096 2.215167 43 1 0 3.090682 -1.317277 3.222215 44 1 0 -2.857980 4.390863 -1.191509 45 1 0 5.145685 -1.158138 2.204451 46 1 0 3.050596 0.075215 -1.333542 47 1 0 7.270689 -0.417836 1.217019 48 1 0 5.195394 0.812118 -2.342027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443043 0.000000 3 F 8.743243 4.676579 0.000000 4 O 4.605633 4.266584 6.290574 0.000000 5 N 5.067152 3.481207 6.087199 2.960170 0.000000 6 N 2.560371 5.323678 8.701485 3.095992 4.796147 7 N 5.961041 4.620857 6.402953 2.830990 1.353037 8 N 7.149241 4.673480 5.973990 4.776626 2.188752 9 N 9.351899 12.796401 15.735853 9.472089 11.021281 10 C 3.851254 2.894418 5.668718 1.404958 2.467430 11 C 2.836524 3.123407 6.368382 2.390875 3.829422 12 C 3.658602 2.931333 6.372462 2.405455 1.448659 13 C 5.009136 2.370835 4.132854 2.418821 2.855174 14 C 3.924169 4.149737 6.405928 2.812645 5.018148 15 C 1.746731 4.154125 7.832717 3.017766 4.305188 16 C 5.227563 1.353745 3.587330 3.733201 3.357544 17 C 6.243801 3.614433 3.609852 2.744811 3.626928 18 C 2.535822 6.239605 9.955978 4.363905 5.637187 19 C 6.533448 2.333976 2.342972 4.863204 4.387460 20 C 7.389997 4.108565 2.353320 4.132297 4.599135 21 C 5.931278 3.537954 5.813055 4.191261 1.341677 22 C 1.716839 5.997271 10.136385 5.114006 5.851473 23 C 7.488375 3.588993 1.339477 4.989035 4.894259 24 C 3.983741 7.611279 11.107796 5.144692 6.581535 25 C 7.093944 5.156176 6.300556 4.038418 2.088112 26 C 4.710921 8.713987 12.415290 6.525859 7.759585 27 C 4.967620 8.005451 11.027706 4.824953 6.582591 28 C 6.084601 9.979351 13.511986 7.437573 8.761050 29 C 6.286601 9.364617 12.243438 5.993758 7.733897 30 C 6.762970 10.273147 13.435706 7.210856 8.751087 31 C 8.194726 11.664988 14.695689 8.437729 9.987243 32 H 2.778884 2.381783 6.067986 3.302797 4.078016 33 H 3.340501 3.900021 7.421030 2.561866 2.075166 34 H 3.327184 2.309241 6.395894 3.350352 2.059457 35 H 4.385183 4.992797 6.960461 2.519631 5.194016 36 H 4.792597 3.970468 5.478575 3.098906 5.152457 37 H 3.833983 4.668428 7.097123 3.841136 5.928429 38 H 5.211637 4.581415 6.361301 0.972325 2.492547 39 H 6.448659 4.490767 4.494544 2.324284 3.866924 40 H 6.940258 2.571236 2.606912 5.834957 5.072321 41 H 8.342777 5.191422 2.596033 4.751991 5.410343 42 H 5.805556 3.106344 5.821765 4.844877 2.128910 43 H 2.454207 6.804395 11.093942 6.153513 6.665804 44 H 8.042827 6.159427 6.755111 4.640684 3.128835 45 H 4.446088 8.707297 12.661430 7.039441 8.053646 46 H 4.891489 7.368977 10.096826 3.868629 5.868688 47 H 6.788047 10.847680 14.510069 8.485430 9.696895 48 H 7.107128 9.827140 12.352945 6.132053 7.996459 6 7 8 9 10 6 N 0.000000 7 N 5.123543 0.000000 8 N 6.967388 2.255832 0.000000 9 N 7.609569 10.664212 12.731052 0.000000 10 C 3.197158 2.982266 4.422125 10.315748 0.000000 11 C 2.488991 4.473417 5.861675 10.038161 1.558774 12 C 3.532253 2.428400 3.602826 10.317587 1.548872 13 C 4.647909 3.362569 4.198463 11.764929 1.535968 14 C 3.030777 5.405533 6.924263 10.115364 2.552593 15 C 1.295926 4.929377 6.480330 8.866477 2.545218 16 C 5.505895 4.193573 4.365894 12.869822 2.575194 17 C 5.471256 3.660796 4.524904 12.154636 2.547065 18 C 1.378671 6.016613 7.784985 6.865662 4.404439 19 C 6.838831 5.090458 4.838645 14.169409 3.864681 20 C 6.810747 4.648957 4.982455 13.511878 3.841341 21 C 6.033130 2.199860 1.321841 12.262903 3.532095 22 C 2.313074 6.494333 7.967549 7.770500 4.787070 23 C 7.377871 5.256687 5.109286 14.437849 4.329246 24 C 2.456016 6.721008 8.646566 5.390215 5.504939 25 C 6.433042 1.322151 1.354829 11.768827 4.084260 26 C 3.735280 7.951260 9.791693 4.831871 6.808340 27 C 2.834601 6.442202 8.543999 4.834521 5.529744 28 C 4.871729 8.792584 10.713719 3.509005 7.898181 29 C 4.217608 7.450107 9.582480 3.511648 6.821897 30 C 5.066458 8.570673 10.619802 2.595380 7.905892 31 C 6.468047 9.698650 11.763659 1.159603 9.226376 32 H 3.327058 4.964103 5.975306 10.936259 2.141868 33 H 2.940411 2.716578 4.201046 9.325301 2.162322 34 H 3.963057 3.304057 3.917840 10.955336 2.197229 35 H 2.798502 5.327405 7.104741 9.326519 2.824777 36 H 4.063975 5.509423 6.830124 11.074395 2.769527 37 H 3.274410 6.411400 7.882329 10.188394 3.500152 38 H 3.758919 2.000331 4.091382 9.619437 1.934395 39 H 5.238731 3.566682 4.853333 11.449077 2.708061 40 H 7.575182 5.907525 5.355757 15.012343 4.726864 41 H 7.550993 5.239879 5.594565 13.920602 4.710309 42 H 6.355047 3.227607 2.150794 12.858273 3.921042 43 H 3.355228 7.341077 8.712807 7.736932 5.803375 44 H 7.158379 2.101013 2.148967 11.970114 4.924013 45 H 4.091829 8.409542 10.101663 5.634060 7.118857 46 H 2.460495 5.632611 7.801540 5.654274 4.723680 47 H 5.836090 9.772276 11.633101 3.488741 8.887776 48 H 4.849729 7.535492 9.723758 3.493151 7.133498 11 12 13 14 15 11 C 0.000000 12 C 2.550105 0.000000 13 C 2.525537 2.529344 0.000000 14 C 1.532084 3.908637 3.081678 0.000000 15 C 1.507041 2.892206 3.867387 2.493848 0.000000 16 C 3.173094 3.085729 1.393417 3.859698 4.490462 17 C 3.557812 3.644800 1.394726 3.618302 4.906284 18 C 3.671366 4.390528 5.883902 4.291085 2.217262 19 C 4.450857 4.387596 2.448603 4.880770 5.828798 20 C 4.735854 4.804330 2.438019 4.683380 6.161460 21 C 4.826691 2.529340 3.452145 6.031563 5.404663 22 C 3.915561 4.534924 6.174851 4.771331 2.436473 23 C 5.073354 5.078178 2.793386 5.202293 6.525103 24 C 4.936934 5.496517 7.012104 5.346445 3.584074 25 C 5.611878 3.472965 4.080007 6.529351 6.169076 26 C 6.159229 6.674708 8.317902 6.587588 4.723274 27 C 5.214140 5.679597 6.994985 5.424147 4.119136 28 C 7.350537 7.784612 9.412812 7.669445 5.971681 29 C 6.575142 6.946993 8.261697 6.691444 5.504088 30 C 7.531145 7.904803 9.390097 7.716547 6.299843 31 C 8.911601 9.227190 10.690939 9.029883 7.717235 32 H 1.093892 2.827507 2.628935 2.152378 2.111118 33 H 2.842762 1.091793 3.461496 4.175529 2.618917 34 H 2.742973 1.089169 2.866784 4.223902 3.053813 35 H 2.164639 4.179376 3.549595 1.090389 2.748745 36 H 2.171227 4.246869 2.712367 1.092624 3.446493 37 H 2.164370 4.705810 4.022634 1.092554 2.726969 38 H 3.222374 2.419352 2.720655 3.771727 3.750914 39 H 3.737825 3.885570 2.128371 3.606844 4.928048 40 H 5.167308 5.066218 3.424105 5.668128 6.473116 41 H 5.614715 5.714467 3.422372 5.379605 7.016721 42 H 4.981693 2.865649 3.745347 6.269501 5.555299 43 H 4.951023 5.405833 7.173970 5.815387 3.496345 44 H 6.468392 4.456008 4.878720 7.253371 7.021388 45 H 6.341598 6.895467 8.601215 6.866774 4.849199 46 H 4.563976 5.033009 6.130954 4.699237 3.713067 47 H 8.288816 8.711337 10.405614 8.629302 6.867732 48 H 7.039973 7.347034 8.496323 7.041225 6.136255 16 17 18 19 20 16 C 0.000000 17 C 2.369306 0.000000 18 C 6.623553 6.791339 0.000000 19 C 1.383660 2.782499 7.985271 0.000000 20 C 2.755111 1.390424 8.129685 2.423749 0.000000 21 C 3.491177 4.158861 6.818222 4.214862 4.791537 22 C 6.646805 7.273829 1.367422 8.001195 8.542432 23 C 2.365371 2.384760 8.629962 1.386166 1.385086 24 C 7.890871 7.762542 1.475700 9.244994 9.135506 25 C 4.665196 4.189320 7.299752 5.278869 4.850750 26 C 9.115060 9.127109 2.510800 10.480948 10.494576 27 C 8.059194 7.517557 2.482126 9.366601 8.896255 28 C 10.301592 10.113287 3.780915 11.660423 11.493936 29 C 9.376209 8.681511 3.761813 10.665589 10.048849 30 C 10.420900 9.916610 4.270318 11.746668 11.294622 31 C 11.767691 11.135198 5.706069 13.078522 12.502885 32 H 2.754625 3.835458 4.311106 3.979499 4.804551 33 H 4.136704 4.473963 3.596383 5.461215 5.726550 34 H 2.925642 4.168321 4.666341 4.208002 5.167529 35 H 4.584197 3.832525 4.100488 5.607682 4.994112 36 H 3.406609 2.990135 5.353847 4.191680 3.845426 37 H 4.579450 4.618806 4.323851 5.545585 5.575213 38 H 3.999697 2.888535 4.900581 5.050492 4.201894 39 H 3.348950 1.083057 6.579523 3.865499 2.147233 40 H 2.151794 3.864835 8.640541 1.082386 3.408825 41 H 3.838110 2.163554 8.897501 3.398482 1.083081 42 H 3.388891 4.640324 7.065579 4.039623 5.153811 43 H 7.562943 8.310801 2.211379 8.906839 9.566276 44 H 5.550242 4.729414 8.029969 6.046335 5.282116 45 H 9.255607 9.530226 2.741133 10.621835 10.870295 46 H 7.279114 6.544306 2.668240 8.544429 7.914725 47 H 11.242763 11.149476 4.656588 12.609223 12.527871 48 H 9.700383 8.751094 4.629276 10.935965 10.086291 21 22 23 24 25 21 C 0.000000 22 C 6.867770 0.000000 23 C 4.793343 8.835953 0.000000 24 C 7.816801 2.539671 9.776669 0.000000 25 C 2.088621 7.705008 5.337263 7.997659 0.000000 26 C 8.937387 3.035790 11.084338 1.399935 9.194400 27 C 7.885631 3.763587 9.710676 1.399826 7.704785 28 C 9.963905 4.416054 12.180588 2.421252 10.008334 29 C 9.029083 4.947197 10.939669 2.420820 8.654315 30 C 10.006874 5.211971 12.117299 2.794838 9.764878 31 C 11.236688 6.623941 13.388268 4.230614 10.842271 32 H 4.830916 4.223936 4.836712 5.693087 5.969413 33 H 3.243522 3.829938 6.113299 4.585142 3.882541 34 H 2.647054 4.488991 5.156388 5.920936 4.135006 35 H 6.336525 4.873861 5.750837 4.904217 6.507926 36 H 6.022007 5.793357 4.349663 6.405517 6.492665 37 H 6.910094 4.662544 5.961566 5.392247 7.550795 38 H 3.710395 5.647361 5.098828 5.568858 3.194315 39 H 4.615763 7.252849 3.370989 7.380239 4.213785 40 H 4.696953 8.506230 2.160703 9.964687 6.000920 41 H 5.603400 9.413258 2.143062 9.806787 5.335403 42 H 1.080398 6.910490 4.872004 8.184341 3.148055 43 H 7.605073 1.079784 9.805227 2.944271 8.507748 44 H 3.132454 8.545908 5.900075 8.592143 1.080257 45 H 9.153553 2.748878 11.340003 2.161368 9.635345 46 H 7.200395 4.021609 8.793624 2.144976 6.902601 47 H 10.862795 5.081296 13.177634 3.404588 10.968620 48 H 9.298579 5.885559 11.079867 3.404218 8.685688 26 27 28 29 30 26 C 0.000000 27 C 2.412895 0.000000 28 C 1.385531 2.787961 0.000000 29 C 2.786814 1.386023 2.424123 0.000000 30 C 2.408411 2.409055 1.399467 1.398943 0.000000 31 C 3.720762 3.722389 2.454288 2.455540 1.435777 32 H 6.807289 6.140539 8.074954 7.518892 8.387925 33 H 5.724968 4.790364 6.794825 6.025571 6.925180 34 H 6.985472 6.324947 8.190199 7.632779 8.476839 35 H 6.202509 4.736291 7.150011 5.916353 7.029114 36 H 7.667723 6.401979 8.732187 7.639017 8.721858 37 H 6.498797 5.640407 7.609797 6.887094 7.781455 38 H 6.925950 5.152327 7.762433 6.224224 7.459507 39 H 8.772951 6.957632 9.651465 8.029033 9.322802 40 H 11.142790 10.193821 12.370999 11.520006 12.545809 41 H 11.188494 9.440606 12.115360 10.514823 11.810990 42 H 9.237124 8.419677 10.346632 9.621542 10.522693 43 H 2.933800 4.300763 4.263484 5.302363 5.288491 44 H 9.791839 8.149317 10.498114 8.979229 10.128019 45 H 1.084560 3.401275 2.132492 3.871204 3.385728 46 H 3.390791 1.083639 3.871523 2.148370 3.395541 47 H 2.147858 3.871998 1.084061 3.405598 2.155747 48 H 3.870929 2.148086 3.405562 1.084127 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.794484 0.000000 33 H 8.238214 3.322460 0.000000 34 H 9.840436 2.599239 1.779367 0.000000 35 H 8.277973 3.058723 4.260843 4.720083 0.000000 36 H 10.008156 2.496925 4.737799 4.537977 1.776508 37 H 9.099954 2.478467 4.893237 4.857112 1.774736 38 H 8.624449 4.034635 2.557215 3.475671 3.466628 39 H 10.472566 4.285611 4.507574 4.622860 3.501691 40 H 13.904314 4.514761 6.141181 4.682178 6.488200 41 H 12.955846 5.777853 6.575180 6.169007 5.545636 42 H 11.801248 4.751503 3.639388 2.544074 6.734059 43 H 6.629419 5.160504 4.661880 5.263352 5.932111 44 H 11.109671 6.906966 4.771814 5.186543 7.116673 45 H 4.584758 6.835926 5.984742 7.040243 6.640434 46 H 4.601070 5.573249 4.246033 5.791293 3.924553 47 H 2.673524 8.952439 7.711109 9.049109 8.153460 48 H 2.675302 8.048331 6.476451 8.137561 6.157376 36 37 38 39 40 36 H 0.000000 37 H 1.773144 0.000000 38 H 3.969013 4.807508 0.000000 39 H 3.113813 4.662051 2.413217 0.000000 40 H 5.008389 6.208188 6.025907 4.947804 0.000000 41 H 4.500200 6.268653 4.752330 2.497674 4.296146 42 H 6.248711 7.041050 4.525712 5.267312 4.289218 43 H 6.833206 5.630478 6.635248 8.311038 9.344122 44 H 7.179435 8.307598 3.719468 4.591978 6.798629 45 H 7.954722 6.668401 7.481178 9.286450 11.196010 46 H 5.599904 5.073823 4.194825 5.928910 9.423820 47 H 9.704493 8.500798 8.808923 10.713145 13.282720 48 H 7.903317 7.329115 6.278721 7.993402 11.847618 41 42 43 44 45 41 H 0.000000 42 H 6.055612 0.000000 43 H 10.456259 7.579837 0.000000 44 H 5.569001 4.163411 9.351492 0.000000 45 H 11.633458 9.330951 2.298740 10.314195 0.000000 46 H 8.415504 7.802845 4.763986 7.318215 4.292779 47 H 13.169367 11.199233 4.722527 11.467978 2.457378 48 H 10.449595 9.984858 6.318617 8.887516 4.955284 46 47 48 46 H 0.000000 47 H 4.955566 0.000000 48 H 2.481980 4.299586 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833241 0.0629017 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6539615575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6117894212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000016 0.000088 -0.000031 Rot= 1.000000 0.000015 0.000008 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757850 A.U. after 7 cycles NFock= 7 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 0.000013949 -0.000011306 0.000027373 2 9 0.000007815 -0.000001992 0.000002649 3 9 0.000010792 0.000001013 -0.000000975 4 8 -0.000020474 0.000008468 0.000001773 5 7 0.000014640 -0.000009560 -0.000011414 6 7 -0.000003953 -0.000013943 -0.000025315 7 7 -0.000013217 -0.000019295 0.000009748 8 7 -0.000019748 0.000017706 0.000013444 9 7 0.000014748 0.000018421 -0.000009272 10 6 0.000009431 0.000014372 -0.000015143 11 6 0.000003748 -0.000028317 0.000009728 12 6 -0.000000824 0.000006586 0.000014703 13 6 0.000006663 -0.000002161 0.000030480 14 6 -0.000000401 0.000009425 0.000007255 15 6 -0.000001559 0.000017175 -0.000024760 16 6 0.000001600 0.000008605 -0.000025279 17 6 -0.000012415 -0.000002768 -0.000013524 18 6 0.000010342 -0.000002208 0.000010681 19 6 0.000002241 -0.000004250 0.000004514 20 6 0.000022830 0.000010420 -0.000005096 21 6 -0.000008492 0.000007539 -0.000000644 22 6 -0.000014025 0.000004854 -0.000006413 23 6 -0.000024478 -0.000004171 0.000010437 24 6 -0.000009338 0.000006934 0.000002998 25 6 0.000016935 0.000004063 -0.000004855 26 6 -0.000006531 -0.000014869 0.000011982 27 6 0.000002098 -0.000001173 0.000003051 28 6 0.000028484 0.000007740 -0.000001865 29 6 -0.000009557 0.000010398 -0.000018164 30 6 -0.000003230 0.000006812 0.000005976 31 6 -0.000018438 -0.000030492 0.000015496 32 1 -0.000007996 0.000007389 -0.000007471 33 1 -0.000003745 -0.000000038 0.000003316 34 1 0.000002713 -0.000007098 0.000003098 35 1 0.000000677 0.000000098 -0.000005514 36 1 0.000002092 0.000001301 0.000000012 37 1 0.000000672 0.000001605 -0.000001146 38 1 0.000005075 -0.000004746 0.000001198 39 1 -0.000002619 0.000001229 -0.000002816 40 1 -0.000001027 -0.000000624 0.000000119 41 1 -0.000000627 0.000002083 -0.000001384 42 1 0.000007756 -0.000012854 -0.000005197 43 1 -0.000000756 -0.000002457 -0.000000567 44 1 0.000000663 0.000000055 0.000004367 45 1 0.000000620 0.000000401 -0.000009871 46 1 0.000001204 0.000001095 0.000000397 47 1 -0.000003802 -0.000001081 -0.000001813 48 1 -0.000000533 -0.000000381 0.000003702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030492 RMS 0.000010780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026059 RMS 0.000005806 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= -8.94D-08 DEPred=-1.00D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 4.73D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00227 0.00343 0.00496 0.00666 0.00745 Eigenvalues --- 0.01004 0.01105 0.01258 0.01508 0.01606 Eigenvalues --- 0.01615 0.01708 0.01790 0.01798 0.01901 Eigenvalues --- 0.02037 0.02091 0.02109 0.02155 0.02160 Eigenvalues --- 0.02181 0.02189 0.02194 0.02204 0.02214 Eigenvalues --- 0.02215 0.02219 0.02247 0.02254 0.02278 Eigenvalues --- 0.02284 0.02293 0.02416 0.02500 0.02520 Eigenvalues --- 0.02552 0.02814 0.03528 0.03854 0.04881 Eigenvalues --- 0.05046 0.05447 0.05627 0.05689 0.05877 Eigenvalues --- 0.06323 0.07259 0.07864 0.09278 0.12757 Eigenvalues --- 0.14848 0.15917 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16034 0.16086 0.16134 0.16378 0.16945 Eigenvalues --- 0.17404 0.18845 0.20372 0.21946 0.22338 Eigenvalues --- 0.22709 0.23206 0.23498 0.23722 0.24123 Eigenvalues --- 0.24270 0.24602 0.24902 0.24966 0.24987 Eigenvalues --- 0.25004 0.25048 0.25213 0.25592 0.26734 Eigenvalues --- 0.27280 0.28510 0.29062 0.29919 0.30178 Eigenvalues --- 0.31176 0.32465 0.32995 0.33840 0.34507 Eigenvalues --- 0.34543 0.34599 0.34650 0.34855 0.35193 Eigenvalues --- 0.35402 0.35459 0.35491 0.35533 0.35622 Eigenvalues --- 0.35673 0.35732 0.35944 0.36032 0.36155 Eigenvalues --- 0.36290 0.39915 0.40213 0.41970 0.42537 Eigenvalues --- 0.43111 0.43824 0.45202 0.45943 0.46506 Eigenvalues --- 0.46768 0.47278 0.47605 0.47715 0.48012 Eigenvalues --- 0.48160 0.48254 0.49618 0.49954 0.52370 Eigenvalues --- 0.53235 0.53545 0.54973 0.56287 0.60315 Eigenvalues --- 0.61982 0.65359 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.53177253D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97759 0.40278 -0.24039 -0.10418 -0.01394 RFO-DIIS coefs: -0.02002 -0.00149 0.00431 -0.00466 Iteration 1 RMS(Cart)= 0.00050855 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30084 0.00003 -0.00006 0.00009 0.00003 3.30087 R2 3.24435 -0.00001 0.00003 -0.00004 -0.00001 3.24434 R3 2.55821 0.00001 -0.00001 0.00001 -0.00000 2.55820 R4 2.53124 -0.00001 0.00000 -0.00002 -0.00002 2.53123 R5 2.65499 -0.00001 0.00002 -0.00003 -0.00000 2.65498 R6 1.83743 -0.00001 0.00001 -0.00001 0.00000 1.83743 R7 2.55687 -0.00002 0.00002 -0.00005 -0.00003 2.55684 R8 2.73757 -0.00001 -0.00000 0.00000 -0.00000 2.73757 R9 2.53540 0.00001 -0.00002 0.00002 0.00001 2.53541 R10 2.44894 0.00000 0.00001 0.00001 0.00001 2.44896 R11 2.60531 0.00001 -0.00002 0.00003 0.00000 2.60532 R12 2.49850 0.00000 -0.00000 0.00001 0.00001 2.49851 R13 2.49792 0.00001 -0.00000 0.00001 0.00001 2.49793 R14 2.56025 0.00002 -0.00002 0.00003 0.00001 2.56026 R15 2.19133 0.00002 -0.00001 0.00002 0.00001 2.19134 R16 2.94566 0.00001 0.00001 -0.00000 0.00001 2.94567 R17 2.92694 0.00000 -0.00003 0.00004 0.00001 2.92695 R18 2.90256 -0.00001 0.00001 -0.00001 -0.00001 2.90255 R19 2.89522 -0.00001 0.00002 -0.00003 -0.00001 2.89521 R20 2.84789 -0.00000 0.00002 -0.00002 0.00000 2.84790 R21 2.06716 -0.00000 0.00001 -0.00001 -0.00001 2.06715 R22 2.06319 -0.00000 0.00000 -0.00001 -0.00000 2.06319 R23 2.05823 0.00000 -0.00001 0.00001 0.00000 2.05823 R24 2.63318 -0.00002 0.00003 -0.00004 -0.00001 2.63316 R25 2.63565 0.00001 -0.00002 0.00004 0.00001 2.63567 R26 2.06054 0.00000 -0.00001 0.00002 0.00001 2.06054 R27 2.06476 -0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06462 R29 2.61474 -0.00000 -0.00001 -0.00000 -0.00001 2.61473 R30 2.62752 -0.00001 0.00002 -0.00003 -0.00001 2.62751 R31 2.04668 0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58405 -0.00000 0.00000 -0.00000 -0.00000 2.58405 R33 2.78867 -0.00001 0.00001 -0.00001 -0.00000 2.78867 R34 2.61947 0.00000 0.00001 0.00001 0.00002 2.61949 R35 2.04541 0.00000 -0.00000 0.00001 0.00001 2.04542 R36 2.61743 0.00002 -0.00002 0.00004 0.00002 2.61745 R37 2.04673 0.00000 -0.00000 0.00001 0.00001 2.04673 R38 2.04166 -0.00000 0.00001 -0.00002 -0.00001 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00001 -0.00001 0.00003 0.00001 2.64551 R41 2.64529 -0.00000 0.00000 0.00002 0.00002 2.64530 R42 2.04139 -0.00000 0.00001 -0.00001 -0.00000 2.04139 R43 2.61827 0.00001 -0.00002 0.00002 0.00001 2.61828 R44 2.04952 -0.00001 0.00002 -0.00003 -0.00001 2.04951 R45 2.61920 -0.00000 0.00000 -0.00002 -0.00001 2.61919 R46 2.04778 -0.00000 0.00000 -0.00001 -0.00001 2.04778 R47 2.64461 -0.00000 0.00000 0.00001 0.00001 2.64462 R48 2.04858 -0.00000 0.00001 -0.00001 -0.00000 2.04858 R49 2.64362 0.00001 -0.00001 0.00003 0.00002 2.64364 R50 2.04870 -0.00000 0.00001 -0.00001 -0.00000 2.04870 R51 2.71323 -0.00001 0.00001 -0.00003 -0.00002 2.71320 A1 1.56042 -0.00001 0.00002 -0.00003 -0.00001 1.56042 A2 1.87661 0.00000 -0.00006 0.00001 -0.00004 1.87656 A3 2.09667 -0.00000 0.00002 0.00002 0.00004 2.09671 A4 1.91015 -0.00000 0.00001 -0.00002 -0.00001 1.91014 A5 2.26898 0.00001 -0.00002 0.00002 0.00001 2.26899 A6 1.95402 -0.00001 0.00002 -0.00005 -0.00003 1.95399 A7 1.79098 0.00001 0.00002 -0.00002 0.00000 1.79098 A8 1.79019 -0.00002 0.00008 -0.00011 -0.00003 1.79015 A9 1.87515 0.00001 0.00002 0.00002 0.00004 1.87519 A10 1.90152 0.00000 -0.00010 0.00013 0.00004 1.90156 A11 1.93010 -0.00000 -0.00002 0.00003 0.00001 1.93011 A12 1.92488 -0.00000 0.00006 -0.00010 -0.00004 1.92484 A13 1.90913 -0.00000 0.00001 -0.00006 -0.00005 1.90908 A14 1.92256 -0.00000 0.00003 -0.00003 -0.00000 1.92255 A15 1.94337 0.00001 0.00000 0.00002 0.00003 1.94340 A16 1.95872 -0.00000 0.00007 -0.00007 -0.00000 1.95871 A17 1.85653 -0.00001 0.00004 -0.00011 -0.00007 1.85646 A18 1.92481 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0.00001 1.98573 A37 2.11452 -0.00000 0.00002 -0.00002 0.00000 2.11453 A38 2.18294 -0.00000 -0.00000 -0.00001 -0.00002 2.18292 A39 2.08228 -0.00001 0.00003 -0.00005 -0.00002 2.08226 A40 2.04190 0.00000 0.00000 0.00001 0.00001 2.04191 A41 2.15898 0.00001 -0.00003 0.00004 0.00001 2.15899 A42 2.13237 -0.00000 0.00001 -0.00001 -0.00000 2.13237 A43 2.05700 0.00001 -0.00002 0.00003 0.00001 2.05701 A44 2.09379 -0.00000 0.00002 -0.00002 -0.00001 2.09378 A45 2.00312 0.00001 0.00001 0.00002 0.00002 2.00314 A46 2.07158 -0.00000 0.00002 -0.00001 0.00001 2.07159 A47 2.20840 -0.00000 -0.00003 -0.00001 -0.00004 2.20836 A48 2.04717 -0.00000 0.00002 -0.00002 -0.00000 2.04716 A49 2.11241 0.00000 -0.00000 0.00001 0.00001 2.11242 A50 2.12360 0.00000 -0.00002 0.00001 -0.00001 2.12360 A51 2.06746 0.00000 -0.00001 0.00001 0.00000 2.06747 A52 2.12093 -0.00000 0.00001 -0.00001 -0.00000 2.12093 A53 2.09479 -0.00000 0.00001 -0.00001 0.00000 2.09479 A54 1.92892 0.00001 -0.00006 0.00008 0.00002 1.92894 A55 2.14098 -0.00002 0.00008 -0.00012 -0.00004 2.14094 A56 2.21327 0.00001 -0.00003 0.00005 0.00002 2.21329 A57 1.92148 0.00001 -0.00003 0.00003 0.00000 1.92148 A58 2.11188 -0.00000 0.00005 -0.00003 0.00002 2.11190 A59 2.24974 -0.00000 -0.00002 -0.00001 -0.00002 2.24971 A60 2.06881 0.00001 -0.00002 0.00002 0.00000 2.06882 A61 2.08513 -0.00000 0.00001 -0.00001 0.00000 2.08514 A62 2.12924 -0.00000 0.00000 -0.00001 -0.00001 2.12923 A63 2.12278 0.00000 -0.00003 0.00001 -0.00002 2.12276 A64 2.08270 -0.00001 0.00001 -0.00002 -0.00001 2.08270 A65 2.07770 0.00000 0.00001 0.00001 0.00002 2.07772 A66 2.00438 0.00000 -0.00006 0.00007 0.00002 2.00440 A67 2.12332 -0.00000 0.00002 -0.00004 -0.00002 2.12330 A68 2.15546 -0.00000 0.00004 -0.00003 0.00000 2.15547 A69 2.10733 -0.00000 -0.00000 -0.00001 -0.00001 2.10732 A70 2.10091 0.00000 -0.00002 0.00001 -0.00001 2.10090 A71 2.07486 0.00000 0.00003 -0.00001 0.00002 2.07488 A72 2.10622 0.00000 -0.00002 0.00002 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00001 0.00001 2.07556 A74 2.10141 -0.00000 0.00002 -0.00002 -0.00000 2.10141 A75 2.08941 -0.00001 0.00001 -0.00004 -0.00002 2.08939 A76 2.10071 0.00000 0.00001 0.00000 0.00001 2.10072 A77 2.09304 0.00000 -0.00002 0.00004 0.00002 2.09306 A78 2.09037 -0.00001 0.00002 -0.00004 -0.00002 2.09035 A79 2.10027 0.00000 -0.00000 0.00001 0.00001 2.10027 A80 2.09254 0.00000 -0.00001 0.00003 0.00002 2.09256 A81 2.09529 0.00001 -0.00002 0.00006 0.00004 2.09533 A82 2.09274 -0.00001 0.00001 -0.00004 -0.00003 2.09271 A83 2.09515 -0.00000 0.00001 -0.00002 -0.00001 2.09514 A84 3.14048 0.00001 0.00003 0.00043 0.00046 3.14094 A85 3.14110 -0.00002 -0.00011 -0.00050 -0.00061 3.14049 D1 0.00676 0.00000 0.00006 0.00007 0.00013 0.00689 D2 -3.13970 0.00000 -0.00002 0.00003 0.00001 -3.13969 D3 -0.00574 -0.00000 -0.00005 -0.00005 -0.00010 -0.00584 D4 3.12263 -0.00000 -0.00007 -0.00004 -0.00012 3.12252 D5 -2.83115 0.00000 -0.00057 0.00020 -0.00037 -2.83152 D6 -0.74584 0.00000 -0.00054 0.00017 -0.00037 -0.74621 D7 1.36959 0.00000 -0.00059 0.00024 -0.00034 1.36924 D8 3.03533 0.00001 0.00021 0.00015 0.00036 3.03569 D9 0.01138 0.00001 0.00010 -0.00001 0.00009 0.01147 D10 -1.03225 -0.00000 0.00054 -0.00028 0.00025 -1.03200 D11 1.05138 -0.00000 0.00050 -0.00022 0.00027 1.05165 D12 3.11701 0.00000 0.00054 -0.00026 0.00029 3.11729 D13 1.96434 -0.00000 0.00068 -0.00009 0.00059 1.96493 D14 -2.23521 -0.00000 0.00064 -0.00003 0.00061 -2.23460 D15 -0.16958 0.00000 0.00069 -0.00007 0.00062 -0.16896 D16 -0.01769 -0.00001 -0.00011 0.00005 -0.00006 -0.01775 D17 3.12872 -0.00000 -0.00003 -0.00005 -0.00008 3.12864 D18 -3.02637 -0.00001 -0.00024 -0.00013 -0.00038 -3.02674 D19 0.12004 -0.00000 -0.00016 -0.00022 -0.00039 0.11965 D20 -0.00572 -0.00001 -0.00004 -0.00007 -0.00011 -0.00583 D21 3.14096 -0.00000 0.00004 -0.00003 0.00000 3.14097 D22 0.00113 0.00000 -0.00000 0.00004 0.00003 0.00117 D23 -3.12693 0.00000 -0.00000 0.00011 0.00011 -3.12682 D24 -0.00176 -0.00001 -0.00005 -0.00003 -0.00009 -0.00185 D25 3.13411 -0.00000 -0.00001 0.00001 0.00000 3.13411 D26 0.01535 0.00000 0.00007 -0.00006 0.00001 0.01536 D27 -3.13130 0.00000 -0.00001 0.00003 0.00002 -3.13128 D28 -0.00839 0.00000 -0.00001 0.00006 0.00005 -0.00834 D29 3.13905 -0.00000 -0.00005 0.00002 -0.00004 3.13901 D30 -0.90566 0.00000 -0.00021 0.00006 -0.00016 -0.90582 D31 1.26167 0.00000 -0.00017 0.00000 -0.00017 1.26150 D32 -2.97521 0.00000 -0.00019 0.00004 -0.00016 -2.97537 D33 -2.97598 -0.00000 -0.00014 -0.00007 -0.00020 -2.97618 D34 -0.80865 -0.00001 -0.00010 -0.00012 -0.00022 -0.80886 D35 1.23766 -0.00000 -0.00012 -0.00008 -0.00021 1.23745 D36 1.19016 0.00000 -0.00022 0.00007 -0.00015 1.19002 D37 -2.92569 -0.00000 -0.00017 0.00002 -0.00016 -2.92585 D38 -0.87939 0.00000 -0.00020 0.00005 -0.00015 -0.87953 D39 1.23646 -0.00001 -0.00001 -0.00000 -0.00001 1.23644 D40 -0.84742 -0.00000 -0.00002 -0.00003 -0.00004 -0.84747 D41 -2.95374 -0.00000 -0.00006 0.00002 -0.00004 -2.95377 D42 -2.99261 0.00000 -0.00001 0.00005 0.00004 -2.99257 D43 1.20670 0.00001 -0.00001 0.00002 0.00001 1.20671 D44 -0.89962 0.00001 -0.00006 0.00007 0.00001 -0.89960 D45 -0.88357 -0.00001 0.00006 -0.00011 -0.00005 -0.88362 D46 -2.96745 -0.00000 0.00005 -0.00013 -0.00008 -2.96753 D47 1.20942 -0.00000 0.00001 -0.00009 -0.00007 1.20934 D48 -3.05973 0.00000 0.00005 -0.00007 -0.00002 -3.05975 D49 0.07818 0.00000 0.00006 -0.00001 0.00005 0.07823 D50 1.16164 -0.00000 0.00003 -0.00007 -0.00004 1.16160 D51 -1.98364 -0.00000 0.00004 -0.00002 0.00003 -1.98361 D52 -0.95681 0.00000 -0.00007 0.00010 0.00003 -0.95677 D53 2.18110 0.00000 -0.00005 0.00016 0.00011 2.18120 D54 1.11805 0.00000 0.00017 -0.00014 0.00003 1.11808 D55 -0.98336 0.00000 0.00018 -0.00016 0.00002 -0.98334 D56 -3.07308 0.00000 0.00017 -0.00013 0.00004 -3.07304 D57 -1.06832 0.00000 0.00009 -0.00006 0.00003 -1.06829 D58 3.11346 0.00000 0.00009 -0.00008 0.00002 3.11348 D59 1.02374 0.00000 0.00008 -0.00005 0.00004 1.02378 D60 -3.12285 -0.00000 0.00020 -0.00022 -0.00003 -3.12287 D61 1.05893 -0.00000 0.00020 -0.00024 -0.00004 1.05889 D62 -1.03079 -0.00000 0.00019 -0.00021 -0.00002 -1.03081 D63 1.92932 -0.00000 0.00019 -0.00014 0.00006 1.92937 D64 -1.21773 -0.00001 0.00011 -0.00018 -0.00007 -1.21779 D65 -2.17626 0.00000 0.00024 -0.00017 0.00007 -2.17619 D66 0.95988 -0.00000 0.00016 -0.00021 -0.00005 0.95983 D67 -0.10565 0.00000 0.00015 -0.00004 0.00012 -0.10553 D68 3.03049 0.00000 0.00007 -0.00008 -0.00001 3.03049 D69 -0.00170 -0.00000 -0.00004 0.00003 -0.00000 -0.00170 D70 3.13325 0.00000 -0.00002 0.00008 0.00007 3.13332 D71 -3.13975 -0.00000 -0.00005 -0.00002 -0.00008 -3.13983 D72 -0.00480 0.00000 -0.00003 0.00003 -0.00000 -0.00480 D73 -3.13544 -0.00000 -0.00003 -0.00001 -0.00003 -3.13547 D74 0.01415 -0.00000 -0.00002 -0.00002 -0.00005 0.01410 D75 0.00270 0.00000 -0.00001 0.00005 0.00004 0.00274 D76 -3.13089 0.00000 -0.00001 0.00003 0.00002 -3.13087 D77 3.13823 0.00000 0.00006 -0.00002 0.00005 3.13827 D78 -0.00160 0.00000 0.00004 0.00001 0.00005 -0.00155 D79 0.00313 -0.00000 0.00004 -0.00006 -0.00002 0.00311 D80 -3.13670 -0.00000 0.00002 -0.00004 -0.00002 -3.13672 D81 0.00086 -0.00000 0.00004 -0.00008 -0.00004 0.00081 D82 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13429 -0.00000 0.00004 -0.00007 -0.00003 3.13426 D84 -0.00770 0.00000 -0.00000 0.00002 0.00002 -0.00768 D85 0.00395 0.00000 0.00005 0.00002 0.00006 0.00401 D86 -3.12309 -0.00000 0.00007 0.00002 0.00008 -3.12301 D87 3.13077 0.00000 0.00004 -0.00007 -0.00002 3.13075 D88 0.00373 -0.00000 0.00006 -0.00007 -0.00001 0.00373 D89 -2.93524 0.00001 0.00055 0.00031 0.00086 -2.93439 D90 0.20823 0.00000 0.00060 0.00021 0.00081 0.20903 D91 0.22164 0.00001 0.00056 0.00039 0.00095 0.22258 D92 -2.91808 0.00000 0.00060 0.00029 0.00090 -2.91718 D93 3.14151 -0.00000 0.00003 -0.00005 -0.00002 3.14149 D94 0.00078 0.00000 -0.00001 0.00003 0.00002 0.00080 D95 -0.00186 -0.00000 0.00004 -0.00007 -0.00003 -0.00188 D96 3.14060 0.00000 0.00001 0.00000 0.00002 3.14062 D97 3.13978 0.00000 -0.00007 0.00012 0.00005 3.13983 D98 -0.00269 0.00000 -0.00003 0.00005 0.00001 -0.00268 D99 -0.00143 0.00000 -0.00002 0.00003 0.00001 -0.00142 D100 3.13929 -0.00000 0.00001 -0.00004 -0.00003 3.13926 D101 -3.12992 -0.00000 0.00006 -0.00004 0.00002 -3.12990 D102 0.02574 0.00000 0.00009 -0.00003 0.00006 0.02580 D103 0.00980 0.00000 0.00001 0.00006 0.00007 0.00987 D104 -3.11772 0.00000 0.00004 0.00007 0.00011 -3.11761 D105 3.13174 0.00000 -0.00005 0.00005 -0.00001 3.13173 D106 -0.00842 0.00000 -0.00007 0.00007 -0.00001 -0.00842 D107 -0.00802 -0.00000 -0.00001 -0.00005 -0.00006 -0.00808 D108 3.13500 -0.00000 -0.00003 -0.00003 -0.00006 3.13495 D109 -0.00488 -0.00000 -0.00000 -0.00004 -0.00004 -0.00492 D110 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D111 3.12285 -0.00000 -0.00003 -0.00005 -0.00008 3.12277 D112 -0.01203 -0.00000 -0.00003 -0.00000 -0.00003 -0.01207 D113 0.00136 0.00000 -0.00000 0.00002 0.00002 0.00138 D114 -3.13863 -0.00000 0.00001 -0.00001 0.00000 -3.13863 D115 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D116 0.00150 -0.00000 0.00003 -0.00003 0.00000 0.00150 D117 -0.00194 0.00000 -0.00001 0.00002 0.00001 -0.00193 D118 -3.14045 0.00000 -0.00001 0.00006 0.00004 -3.14040 D119 3.13298 -0.00000 -0.00001 -0.00003 -0.00005 3.13294 D120 -0.00553 0.00000 -0.00002 0.00001 -0.00001 -0.00554 D121 0.00368 -0.00000 0.00001 -0.00001 0.00000 0.00369 D122 -3.14099 -0.00000 0.00002 -0.00005 -0.00003 -3.14103 D123 -3.13950 0.00000 -0.00000 0.00003 0.00002 -3.13948 D124 -0.00100 -0.00000 0.00000 -0.00002 -0.00002 -0.00101 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003013 0.000006 NO RMS Displacement 0.000509 0.000004 NO Predicted change in Energy=-3.873887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752329 -1.717887 2.594520 2 9 0 -3.548915 -0.961754 1.776537 3 9 0 -6.994088 -0.946808 -1.385896 4 8 0 -0.814589 0.225124 -1.276005 5 7 0 -2.101859 2.015380 0.698984 6 7 0 1.550913 -1.060751 0.252279 7 7 0 -1.836731 2.723481 -0.423055 8 7 0 -3.642289 3.568890 0.632456 9 7 0 8.616069 1.015143 -1.665675 10 6 0 -1.510416 -0.227450 -0.142469 11 6 0 -0.881046 -1.589821 0.278995 12 6 0 -1.350643 0.812426 0.994258 13 6 0 -2.997604 -0.431829 -0.467564 14 6 0 -0.814540 -2.562790 -0.902605 15 6 0 0.484318 -1.420992 0.894182 16 6 0 -3.942752 -0.784953 0.493473 17 6 0 -3.470300 -0.263269 -1.768883 18 6 0 2.651601 -0.991228 1.079561 19 6 0 -5.287077 -0.963543 0.218897 20 6 0 -4.810594 -0.433042 -2.097598 21 6 0 -3.185325 2.525846 1.303661 22 6 0 2.407129 -1.310609 2.386493 23 6 0 -5.697886 -0.780090 -1.092232 24 6 0 3.945326 -0.575538 0.504094 25 6 0 -2.787112 3.642619 -0.415783 26 6 0 5.143586 -0.715656 1.214290 27 6 0 3.978290 -0.025196 -0.782598 28 6 0 6.346423 -0.306485 0.661599 29 6 0 5.176399 0.385400 -1.345616 30 6 0 6.366485 0.247933 -0.623214 31 6 0 7.610830 0.671959 -1.200476 32 1 0 -1.537737 -2.008191 1.047317 33 1 0 -0.294131 1.072300 1.085127 34 1 0 -1.709898 0.424239 1.946381 35 1 0 -0.148737 -2.172529 -1.672902 36 1 0 -1.807670 -2.709987 -1.333699 37 1 0 -0.435497 -3.531210 -0.567704 38 1 0 -0.997429 1.175302 -1.371655 39 1 0 -2.754231 0.001430 -2.537124 40 1 0 -5.985168 -1.233873 1.000662 41 1 0 -5.166101 -0.299840 -3.111966 42 1 0 -3.592865 2.113581 2.215362 43 1 0 3.090748 -1.316787 3.222293 44 1 0 -2.857988 4.391003 -1.191572 45 1 0 5.145884 -1.159713 2.203767 46 1 0 3.050387 0.076584 -1.332965 47 1 0 7.270924 -0.419431 1.216330 48 1 0 5.195181 0.813427 -2.341493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443144 0.000000 3 F 8.743297 4.676582 0.000000 4 O 4.605593 4.266525 6.290605 0.000000 5 N 5.067221 3.481152 6.087298 2.960180 0.000000 6 N 2.560402 5.323665 8.701359 3.095921 4.796340 7 N 5.961103 4.620686 6.402844 2.830916 1.353023 8 N 7.149292 4.673797 5.974934 4.776912 2.188777 9 N 9.351852 12.796241 15.735454 9.471709 11.021164 10 C 3.851302 2.894351 5.668708 1.404956 2.467415 11 C 2.836541 3.123239 6.368251 2.390913 3.829393 12 C 3.658663 2.931225 6.372481 2.405488 1.448658 13 C 5.009222 2.370813 4.132846 2.418826 2.855176 14 C 3.924133 4.149448 6.405605 2.812808 5.018159 15 C 1.746748 4.154085 7.832634 3.017709 4.305237 16 C 5.227671 1.353743 3.587322 3.733191 3.357528 17 C 6.243860 3.614425 3.609846 2.744860 3.627016 18 C 2.535818 6.239635 9.955891 4.363791 5.637368 19 C 6.533532 2.333978 2.342974 4.863210 4.387492 20 C 7.390054 4.108563 2.353321 4.132342 4.599227 21 C 5.931332 3.538243 5.813752 4.191466 1.341681 22 C 1.716833 5.997350 10.136378 5.113886 5.851569 23 C 7.488449 3.588999 1.339468 4.989069 4.894336 24 C 3.983727 7.611303 11.107686 5.144570 6.581739 25 C 7.093983 5.156246 6.301001 4.038577 2.088106 26 C 4.710907 8.714141 12.415214 6.525832 7.760191 27 C 4.967591 8.005319 11.027531 4.824708 6.582344 28 C 6.084581 9.979488 13.511902 7.437541 8.761617 29 C 6.286563 9.364495 12.243249 5.993535 7.733709 30 C 6.762915 10.273136 13.435551 7.210720 8.751282 31 C 8.194657 11.664970 14.695524 8.437597 9.987445 32 H 2.778941 2.381518 6.067852 3.302796 4.077829 33 H 3.340433 3.899877 7.421063 2.561939 2.075183 34 H 3.327364 2.309071 6.395819 3.350373 2.059457 35 H 4.385146 4.992576 6.960143 2.519846 5.194142 36 H 4.792573 3.970115 5.478180 3.099099 5.152421 37 H 3.833892 4.668077 7.096738 3.841282 5.928400 38 H 5.211788 4.581288 6.361091 0.972326 2.492598 39 H 6.448704 4.490759 4.494538 2.324365 3.867038 40 H 6.940354 2.571256 2.606911 5.834962 5.072352 41 H 8.342820 5.191423 2.596040 4.752052 5.410468 42 H 5.805567 3.106797 5.822659 4.845073 2.128883 43 H 2.454218 6.804512 11.093972 6.153360 6.665853 44 H 8.042849 6.159469 6.755539 4.640815 3.128821 45 H 4.446074 8.707540 12.661356 7.039448 8.054525 46 H 4.891456 7.368714 10.096614 3.868249 5.867997 47 H 6.788040 10.847897 14.510006 8.485441 9.697681 48 H 7.107089 9.826935 12.352727 6.131778 7.995998 6 7 8 9 10 6 N 0.000000 7 N 5.123732 0.000000 8 N 6.967601 2.255850 0.000000 9 N 7.609488 10.664124 12.730686 0.000000 10 C 3.197179 2.982148 4.422397 10.315516 0.000000 11 C 2.488987 4.473341 5.861885 10.038066 1.558779 12 C 3.532472 2.428413 3.602865 10.317542 1.548877 13 C 4.647874 3.362378 4.198978 11.764633 1.535965 14 C 3.030718 5.405507 6.924600 10.115348 2.552618 15 C 1.295931 4.929405 6.480456 8.866397 2.545221 16 C 5.505869 4.193383 4.366412 12.869586 2.575169 17 C 5.471166 3.660666 4.525644 12.154229 2.547087 18 C 1.378674 6.016813 7.785091 6.865618 4.404440 19 C 6.838763 5.090298 4.839350 14.169131 3.864660 20 C 6.810632 4.648827 4.983332 13.511442 3.841350 21 C 6.033327 2.199844 1.321845 12.262629 3.532315 22 C 2.313094 6.494443 7.967535 7.770464 4.787070 23 C 7.377775 5.256551 5.110153 14.437485 4.329246 24 C 2.456024 6.721259 8.646657 5.390176 5.504937 25 C 6.433231 1.322154 1.354832 11.768534 4.084372 26 C 3.735218 7.951943 9.792215 4.831977 6.808441 27 C 2.834697 6.441969 8.543598 4.834368 5.529608 28 C 4.871691 8.793247 10.714185 3.509159 7.898271 29 C 4.217673 7.449948 9.582100 3.511459 6.821776 30 C 5.066446 8.570949 10.619841 2.595373 7.905863 31 C 6.468027 9.698945 11.763696 1.159608 9.226344 32 H 3.327084 4.963880 5.975373 10.936208 2.141816 33 H 2.940703 2.716731 4.200956 9.325334 2.162335 34 H 3.963341 3.304063 3.917827 10.955442 2.197223 35 H 2.798425 5.327509 7.105173 9.326474 2.824840 36 H 4.063913 5.509327 6.830512 11.074346 2.769544 37 H 3.274350 6.411360 7.882596 10.188509 3.500158 38 H 3.759141 2.000282 4.091578 9.619326 1.934365 39 H 5.238632 3.566603 4.854036 11.448613 2.708105 40 H 7.575129 5.907382 5.356417 15.012114 4.726844 41 H 7.550855 5.239791 5.595514 13.920098 4.710328 42 H 6.355197 3.227573 2.150805 12.857957 3.921274 43 H 3.355239 7.341143 8.712685 7.736880 5.803360 44 H 7.158543 2.101003 2.148971 11.969761 4.924092 45 H 4.091688 8.410488 10.102510 5.634249 7.119007 46 H 2.460681 5.631867 7.800706 5.654060 4.723414 47 H 5.836027 9.773171 11.633823 3.489036 8.887920 48 H 4.849833 7.535018 9.723057 3.492834 7.133313 11 12 13 14 15 11 C 0.000000 12 C 2.550081 0.000000 13 C 2.525493 2.529343 0.000000 14 C 1.532081 3.908655 3.081562 0.000000 15 C 1.507042 2.892275 3.867374 2.493828 0.000000 16 C 3.172988 3.085683 1.393411 3.859462 4.490441 17 C 3.557778 3.644861 1.394734 3.618189 4.906245 18 C 3.671350 4.390718 5.883880 4.291028 2.217246 19 C 4.450724 4.387570 2.448599 4.880466 5.828745 20 C 4.735787 4.804376 2.438020 4.683191 6.161402 21 C 4.826837 2.529347 3.452581 6.031786 5.404765 22 C 3.915559 4.535024 6.174872 4.771297 2.436469 23 C 5.073251 5.078196 2.793388 5.202022 6.525047 24 C 4.936933 5.496726 7.012065 5.346429 3.584068 25 C 5.611972 3.472989 4.080210 6.529559 6.169151 26 C 6.159150 6.675212 8.317943 6.587292 4.723214 27 C 5.214229 5.679468 6.994834 5.424483 4.119185 28 C 7.350486 7.785079 9.412841 7.669227 5.971641 29 C 6.575218 6.946915 8.261547 6.691743 5.504122 30 C 7.531137 7.904994 9.390020 7.716564 6.299817 31 C 8.911590 9.227382 10.690855 9.029905 7.717202 32 H 1.093890 2.827313 2.628877 2.152392 2.111151 33 H 2.842746 1.091791 3.461506 4.175618 2.618960 34 H 2.742919 1.089170 2.866735 4.223829 3.053946 35 H 2.164654 4.179507 3.549496 1.090392 2.748724 36 H 2.171218 4.246840 2.712220 1.092619 3.446472 37 H 2.164349 4.705783 4.022510 1.092552 2.726938 38 H 3.222436 2.419500 2.720469 3.771842 3.751044 39 H 3.737837 3.885671 2.128384 3.606837 4.928016 40 H 5.167162 5.066183 3.424106 5.667790 6.473067 41 H 5.614656 5.714537 3.422376 5.379433 7.016654 42 H 4.981833 2.865599 3.745870 6.269709 5.555370 43 H 4.951030 5.405889 7.173997 5.815375 3.496347 44 H 6.468472 4.456025 4.878872 7.253580 7.021443 45 H 6.341421 6.896166 8.601292 6.866209 4.849070 46 H 4.564152 5.032544 6.130710 4.699911 3.713170 47 H 8.288729 8.711958 10.405687 8.628940 6.867673 48 H 7.040106 7.346771 8.496117 7.041732 6.136322 16 17 18 19 20 16 C 0.000000 17 C 2.369308 0.000000 18 C 6.623560 6.791261 0.000000 19 C 1.383653 2.782505 7.985244 0.000000 20 C 2.755111 1.390419 8.129592 2.423761 0.000000 21 C 3.491631 4.159435 6.818338 4.215437 4.792189 22 C 6.646866 7.273805 1.367422 8.001234 8.542407 23 C 2.365371 2.384764 8.629901 1.386174 1.385095 24 C 7.890865 7.762438 1.475698 9.244953 9.135384 25 C 4.665367 4.189700 7.299876 5.279146 4.851185 26 C 9.115148 9.127048 2.510793 10.480982 10.494483 27 C 8.059063 7.517375 2.482127 9.366458 8.896069 28 C 10.301666 10.113217 3.780909 11.660448 11.493834 29 C 9.376080 8.681320 3.761806 10.665443 10.048649 30 C 10.420855 9.916462 4.270284 11.746589 11.294452 31 C 11.767638 11.135042 5.706024 13.078436 12.502705 32 H 2.754478 3.835431 4.311126 3.979337 4.804495 33 H 4.136651 4.474055 3.596598 5.461183 5.726625 34 H 2.925530 4.168317 4.666648 4.207891 5.167495 35 H 4.584004 3.832397 4.100416 5.607414 4.993905 36 H 3.406300 2.990009 5.353789 4.191288 3.845201 37 H 4.579177 4.618690 4.323791 5.545222 5.575006 38 H 3.999529 2.888316 4.900788 5.050307 4.201666 39 H 3.348955 1.083058 6.579422 3.865506 2.147226 40 H 2.151798 3.864844 8.640538 1.082389 3.408837 41 H 3.838112 2.163550 8.897380 3.398497 1.083084 42 H 3.389517 4.640975 7.065637 4.040411 5.154588 43 H 7.563030 8.310781 2.211367 8.906914 9.566266 44 H 5.550371 4.729742 8.030070 6.046575 5.282515 45 H 9.255747 9.530172 2.741108 10.621905 10.870200 46 H 7.278882 6.544072 2.668245 8.544206 7.914506 47 H 11.242894 11.149429 4.656587 12.609295 12.527784 48 H 9.700189 8.750869 4.629274 10.935765 10.086065 21 22 23 24 25 21 C 0.000000 22 C 6.867783 0.000000 23 C 4.794004 8.835963 0.000000 24 C 7.816910 2.539647 9.776586 0.000000 25 C 2.088599 7.705022 5.337654 7.997797 0.000000 26 C 8.937901 3.035823 11.084300 1.399942 9.194981 27 C 7.885282 3.763505 9.710516 1.399835 7.704420 28 C 9.964365 4.416057 12.180542 2.421252 10.008878 29 C 9.028765 4.947113 10.939498 2.420819 8.653992 30 C 10.006938 5.211899 12.117172 2.794806 9.765002 31 C 11.236750 6.623852 13.388132 4.230570 10.842406 32 H 4.830915 4.223977 4.836604 5.693116 5.969360 33 H 3.243386 3.829963 6.113330 4.585409 3.882554 34 H 2.647022 4.489244 5.156319 5.921259 4.134995 35 H 6.336838 4.873812 5.750575 4.904186 6.508250 36 H 6.022254 5.793325 4.349320 6.405492 6.492879 37 H 6.910245 4.662497 5.961251 5.392250 7.550960 38 H 3.710549 5.647516 5.098621 5.569084 3.194418 39 H 4.616292 7.252799 3.370992 7.380106 4.214194 40 H 4.697491 8.506296 2.160708 9.964673 6.001172 41 H 5.604082 9.413210 2.143072 9.806630 5.335914 42 H 1.080393 6.910447 4.872846 8.184383 3.148035 43 H 7.605003 1.079785 9.805266 2.944209 8.507676 44 H 3.132435 8.545899 5.900432 8.592258 1.080254 45 H 9.154375 2.748988 11.339976 2.161363 9.636227 46 H 7.199638 4.021499 8.793413 2.144986 6.901756 47 H 10.863490 5.081336 13.177616 3.404593 10.969418 48 H 9.297979 5.885457 11.079659 3.404221 8.685027 26 27 28 29 30 26 C 0.000000 27 C 2.412926 0.000000 28 C 1.385534 2.787989 0.000000 29 C 2.786847 1.386016 2.424164 0.000000 30 C 2.408404 2.409041 1.399474 1.398953 0.000000 31 C 3.720734 3.722363 2.454262 2.455532 1.435765 32 H 6.807246 6.140636 8.074934 7.518977 8.387938 33 H 5.725578 4.790249 6.795395 6.025532 6.925448 34 H 6.986098 6.324935 8.190784 7.632813 8.477138 35 H 6.202180 4.736669 7.149763 5.916687 7.029126 36 H 7.667435 6.402278 8.731968 7.639292 8.721864 37 H 6.498386 5.640908 7.609499 6.887551 7.781515 38 H 6.926391 5.152278 7.762859 6.224208 7.459719 39 H 8.772846 6.957436 9.651349 8.028824 9.322622 40 H 11.142861 10.193696 12.371061 11.519880 12.545759 41 H 11.188344 9.440407 12.115199 10.514601 11.810779 42 H 9.237548 8.419294 10.346997 9.621182 10.522680 43 H 2.933868 4.300592 4.263483 5.302186 5.288358 44 H 9.792412 8.148913 10.498658 8.978862 10.128128 45 H 1.084553 3.401291 2.132504 3.871230 3.385728 46 H 3.390816 1.083636 3.871548 2.148360 3.395529 47 H 2.147864 3.872024 1.084060 3.405636 2.155761 48 H 3.870962 2.148084 3.405602 1.084127 2.155045 31 32 33 34 35 31 C 0.000000 32 H 9.794491 0.000000 33 H 8.238487 3.322259 0.000000 34 H 9.840734 2.598975 1.779364 0.000000 35 H 8.277994 3.058744 4.261077 4.720131 0.000000 36 H 10.008169 2.496921 4.737849 4.537825 1.776508 37 H 9.100023 2.478470 4.893275 4.856985 1.774741 38 H 8.624661 4.034598 2.557541 3.475783 3.466843 39 H 10.472379 4.285633 4.507722 4.622901 3.501653 40 H 13.904257 4.514575 6.141130 4.682057 6.487908 41 H 12.955622 5.777813 6.575291 6.168995 5.545431 42 H 11.801228 4.751513 3.639140 2.543971 6.734341 43 H 6.629264 5.160565 4.661826 5.263585 5.932073 44 H 11.109794 6.906907 4.771846 5.186529 7.116999 45 H 4.584741 6.835794 5.985566 7.041087 6.639832 46 H 4.601050 5.573411 4.245519 5.790967 3.925361 47 H 2.673503 8.952387 7.711844 9.049858 8.153060 48 H 2.675311 8.048462 6.476210 8.137410 6.157955 36 37 38 39 40 36 H 0.000000 37 H 1.773137 0.000000 38 H 3.969056 4.807636 0.000000 39 H 3.113838 4.662047 2.413017 0.000000 40 H 5.007958 6.207768 6.025742 4.947814 0.000000 41 H 4.500011 6.268463 4.752111 2.497664 4.296161 42 H 6.248964 7.041171 4.525853 5.267885 4.289996 43 H 6.833196 5.630467 6.635364 8.310978 9.344237 44 H 7.179654 8.307776 3.719522 4.592345 6.798852 45 H 7.954177 6.667598 7.481726 9.286340 11.196128 46 H 5.600509 5.074760 4.194460 5.928679 9.423608 47 H 9.704132 8.500287 8.809455 10.713042 13.282839 48 H 7.903798 7.329852 6.278531 7.993170 11.847432 41 42 43 44 45 41 H 0.000000 42 H 6.056409 0.000000 43 H 10.456221 7.579710 0.000000 44 H 5.569498 4.163400 9.351392 0.000000 45 H 11.633290 9.331684 2.299055 10.315074 0.000000 46 H 8.415296 7.802101 4.763769 7.317316 4.292786 47 H 13.169208 11.199827 4.722606 11.468789 2.457406 48 H 10.449361 9.984241 6.318399 8.886783 4.955310 46 47 48 46 H 0.000000 47 H 4.955590 0.000000 48 H 2.481976 4.299622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629024 0.0598309 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403685316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981975530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000015 0.000025 -0.000039 Rot= 1.000000 0.000012 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3387 3118. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757852 A.U. after 6 cycles NFock= 6 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 0.000008088 -0.000000716 0.000020746 2 9 0.000000954 -0.000001491 0.000008492 3 9 0.000004257 0.000001916 -0.000001943 4 8 -0.000023933 0.000005669 0.000004833 5 7 -0.000000190 -0.000005963 -0.000005078 6 7 -0.000008487 -0.000006880 -0.000011188 7 7 -0.000004611 -0.000000538 0.000013917 8 7 -0.000007356 0.000006230 0.000009223 9 7 0.000016384 -0.000010039 0.000001370 10 6 0.000008847 0.000005807 -0.000011620 11 6 0.000008225 -0.000020213 0.000003994 12 6 -0.000004798 0.000000824 0.000002766 13 6 0.000003956 -0.000000545 0.000022451 14 6 -0.000001179 0.000010617 0.000007668 15 6 -0.000001351 0.000005450 -0.000025389 16 6 0.000006130 0.000006310 -0.000025191 17 6 -0.000006303 0.000001590 -0.000006025 18 6 0.000013183 0.000001785 0.000010478 19 6 -0.000008067 -0.000002264 -0.000002060 20 6 0.000015041 0.000005903 -0.000003074 21 6 -0.000002207 0.000004949 0.000006835 22 6 -0.000008944 -0.000001042 -0.000009455 23 6 -0.000011229 -0.000004815 0.000012827 24 6 -0.000005458 0.000001946 -0.000000196 25 6 0.000010929 -0.000000917 -0.000016327 26 6 -0.000011671 -0.000007148 0.000004004 27 6 0.000001348 -0.000002325 0.000013993 28 6 0.000015209 0.000006665 -0.000012070 29 6 -0.000000375 0.000006824 -0.000013827 30 6 0.000007741 -0.000018486 0.000019401 31 6 -0.000024501 0.000026041 -0.000008055 32 1 -0.000001858 0.000001217 -0.000006530 33 1 -0.000001894 0.000001799 0.000001177 34 1 0.000004080 -0.000004577 0.000001929 35 1 -0.000000095 0.000000658 -0.000003245 36 1 -0.000000277 0.000000100 -0.000001956 37 1 0.000002087 -0.000000291 -0.000002802 38 1 0.000010259 -0.000002956 0.000002852 39 1 -0.000002419 0.000000694 -0.000002309 40 1 0.000000917 -0.000000501 -0.000001014 41 1 -0.000000413 0.000002226 0.000000739 42 1 0.000004821 -0.000010420 -0.000000258 43 1 -0.000000535 -0.000003121 -0.000001042 44 1 -0.000000325 0.000001751 0.000003704 45 1 -0.000000632 -0.000001239 -0.000004195 46 1 -0.000001980 0.000001063 -0.000000142 47 1 -0.000002774 -0.000000916 -0.000002464 48 1 0.000001404 -0.000000630 0.000004058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026041 RMS 0.000008543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026405 RMS 0.000004344 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= -2.16D-08 DEPred=-3.87D-08 R= 5.59D-01 Trust test= 5.59D-01 RLast= 2.53D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00147 0.00340 0.00494 0.00667 0.00740 Eigenvalues --- 0.01005 0.01077 0.01257 0.01515 0.01597 Eigenvalues --- 0.01653 0.01735 0.01793 0.01843 0.02015 Eigenvalues --- 0.02091 0.02104 0.02153 0.02159 0.02181 Eigenvalues --- 0.02189 0.02193 0.02203 0.02214 0.02215 Eigenvalues --- 0.02219 0.02246 0.02251 0.02276 0.02280 Eigenvalues --- 0.02291 0.02415 0.02467 0.02500 0.02541 Eigenvalues --- 0.02814 0.02953 0.03835 0.04853 0.05038 Eigenvalues --- 0.05286 0.05614 0.05671 0.05712 0.05855 Eigenvalues --- 0.06488 0.07282 0.07875 0.09288 0.12731 Eigenvalues --- 0.14853 0.15897 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16013 0.16034 0.16105 0.16441 0.16924 Eigenvalues --- 0.17533 0.18842 0.20351 0.21932 0.22359 Eigenvalues --- 0.22671 0.23243 0.23521 0.23622 0.23979 Eigenvalues --- 0.24233 0.24569 0.24875 0.24948 0.24992 Eigenvalues --- 0.25004 0.25170 0.25295 0.25870 0.26626 Eigenvalues --- 0.27293 0.28591 0.29083 0.29685 0.30256 Eigenvalues --- 0.31261 0.32471 0.32873 0.33870 0.34509 Eigenvalues --- 0.34541 0.34612 0.34685 0.34856 0.35213 Eigenvalues --- 0.35390 0.35476 0.35491 0.35511 0.35605 Eigenvalues --- 0.35683 0.35785 0.35944 0.36041 0.36108 Eigenvalues --- 0.36268 0.39919 0.40228 0.41980 0.42537 Eigenvalues --- 0.43113 0.43652 0.45193 0.45777 0.46668 Eigenvalues --- 0.46733 0.47244 0.47580 0.47624 0.47730 Eigenvalues --- 0.48206 0.48722 0.49570 0.50534 0.52116 Eigenvalues --- 0.53219 0.53467 0.54985 0.56297 0.60423 Eigenvalues --- 0.62038 0.65468 1.28135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.34227817D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03615 0.22997 -0.20165 -0.08617 -0.02417 RFO-DIIS coefs: 0.02728 0.01739 0.00120 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035105 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00002 -0.00001 0.00007 0.00006 3.30093 R2 3.24434 -0.00001 -0.00000 -0.00001 -0.00001 3.24433 R3 2.55820 0.00001 -0.00001 0.00003 0.00001 2.55821 R4 2.53123 -0.00000 0.00001 -0.00003 -0.00002 2.53121 R5 2.65498 -0.00001 0.00001 -0.00003 -0.00002 2.65496 R6 1.83743 -0.00001 0.00000 -0.00001 -0.00000 1.83743 R7 2.55684 -0.00001 -0.00001 -0.00001 -0.00002 2.55682 R8 2.73757 -0.00000 0.00000 -0.00001 -0.00001 2.73756 R9 2.53541 -0.00000 -0.00000 0.00001 0.00001 2.53542 R10 2.44896 -0.00000 0.00002 -0.00002 -0.00000 2.44895 R11 2.60532 0.00001 0.00001 0.00001 0.00002 2.60533 R12 2.49851 -0.00000 -0.00000 0.00000 0.00000 2.49851 R13 2.49793 0.00001 0.00001 -0.00000 0.00001 2.49793 R14 2.56026 0.00001 0.00001 0.00001 0.00002 2.56028 R15 2.19134 0.00001 0.00001 0.00000 0.00001 2.19135 R16 2.94567 0.00001 -0.00001 0.00004 0.00003 2.94570 R17 2.92695 -0.00000 0.00001 -0.00001 0.00000 2.92696 R18 2.90255 -0.00000 0.00003 -0.00004 -0.00001 2.90255 R19 2.89521 -0.00001 0.00002 -0.00004 -0.00002 2.89520 R20 2.84790 -0.00001 0.00001 -0.00001 -0.00001 2.84789 R21 2.06715 -0.00000 -0.00002 0.00001 -0.00001 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05823 0.00000 -0.00001 0.00001 0.00000 2.05823 R24 2.63316 -0.00001 0.00002 -0.00004 -0.00002 2.63315 R25 2.63567 0.00001 0.00001 0.00001 0.00002 2.63568 R26 2.06054 0.00000 0.00001 -0.00000 0.00000 2.06055 R27 2.06475 0.00000 -0.00001 0.00000 -0.00001 2.06474 R28 2.06462 0.00000 -0.00001 0.00000 -0.00000 2.06462 R29 2.61473 0.00001 -0.00001 0.00001 -0.00000 2.61472 R30 2.62751 -0.00001 0.00000 -0.00002 -0.00002 2.62749 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58405 -0.00001 0.00000 -0.00001 -0.00001 2.58405 R33 2.78867 -0.00001 0.00001 -0.00002 -0.00001 2.78866 R34 2.61949 -0.00001 0.00001 -0.00001 0.00000 2.61949 R35 2.04542 -0.00000 0.00001 -0.00000 0.00000 2.04542 R36 2.61745 0.00001 0.00000 0.00002 0.00002 2.61747 R37 2.04673 -0.00000 0.00001 -0.00000 0.00000 2.04674 R38 2.04165 -0.00000 -0.00001 0.00000 -0.00001 2.04164 R39 2.04050 -0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64551 -0.00000 0.00002 -0.00001 0.00000 2.64551 R41 2.64530 -0.00001 0.00003 -0.00003 0.00001 2.64531 R42 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61828 0.00001 -0.00001 0.00003 0.00002 2.61830 R44 2.04951 -0.00000 -0.00001 -0.00000 -0.00001 2.04950 R45 2.61919 0.00000 -0.00002 0.00001 -0.00001 2.61918 R46 2.04778 0.00000 -0.00001 0.00001 -0.00000 2.04777 R47 2.64462 -0.00001 0.00002 -0.00002 0.00000 2.64462 R48 2.04858 -0.00000 0.00000 -0.00001 -0.00001 2.04857 R49 2.64364 0.00000 0.00001 0.00000 0.00001 2.64365 R50 2.04870 -0.00000 0.00000 -0.00001 -0.00000 2.04870 R51 2.71320 0.00000 -0.00002 0.00001 -0.00001 2.71319 A1 1.56042 -0.00000 0.00001 -0.00003 -0.00001 1.56040 A2 1.87656 0.00001 -0.00007 0.00007 0.00000 1.87657 A3 2.09671 -0.00001 0.00002 -0.00001 0.00001 2.09672 A4 1.91014 0.00000 0.00002 -0.00003 -0.00001 1.91014 A5 2.26899 0.00000 -0.00002 0.00003 0.00002 2.26901 A6 1.95399 -0.00000 -0.00001 -0.00001 -0.00002 1.95397 A7 1.79098 0.00001 -0.00002 0.00004 0.00001 1.79099 A8 1.79015 -0.00000 -0.00002 0.00000 -0.00001 1.79014 A9 1.87519 0.00000 -0.00003 0.00007 0.00004 1.87523 A10 1.90156 0.00000 -0.00002 0.00004 0.00002 1.90158 A11 1.93011 -0.00000 0.00000 -0.00002 -0.00002 1.93009 A12 1.92484 -0.00000 -0.00003 0.00002 -0.00001 1.92483 A13 1.90908 0.00000 0.00003 -0.00005 -0.00002 1.90906 A14 1.92255 -0.00000 0.00004 -0.00004 -0.00001 1.92255 A15 1.94340 0.00000 0.00003 -0.00002 0.00001 1.94342 A16 1.95871 -0.00000 -0.00001 -0.00000 -0.00002 1.95870 A17 1.85646 -0.00000 -0.00002 -0.00003 -0.00005 1.85641 A18 1.92478 0.00000 -0.00001 -0.00001 -0.00002 1.92477 A19 1.90167 -0.00000 0.00001 0.00001 0.00002 1.90170 A20 1.87551 0.00000 0.00000 0.00005 0.00005 1.87556 A21 1.93309 -0.00001 -0.00001 -0.00002 -0.00003 1.93306 A22 1.89770 -0.00000 0.00001 -0.00002 -0.00001 1.89770 A23 1.87873 0.00001 -0.00002 0.00006 0.00004 1.87877 A24 1.89727 0.00000 0.00002 -0.00001 0.00001 1.89728 A25 1.94792 -0.00000 0.00000 -0.00001 -0.00001 1.94792 A26 1.90844 -0.00000 -0.00000 -0.00000 -0.00001 1.90843 A27 2.14659 0.00001 0.00000 0.00001 0.00002 2.14660 A28 2.10546 -0.00000 0.00000 -0.00000 -0.00000 2.10545 A29 2.03113 -0.00000 -0.00000 -0.00001 -0.00001 2.03112 A30 1.92202 0.00000 0.00004 -0.00002 0.00001 1.92203 A31 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A32 1.91937 0.00000 -0.00002 0.00001 -0.00001 1.91936 A33 1.90128 -0.00000 -0.00001 0.00001 0.00000 1.90128 A34 1.89858 -0.00000 -0.00000 0.00000 -0.00000 1.89858 A35 1.89323 -0.00000 -0.00001 0.00001 -0.00000 1.89323 A36 1.98573 0.00000 -0.00000 0.00001 0.00001 1.98574 A37 2.11453 -0.00000 0.00000 -0.00000 0.00000 2.11453 A38 2.18292 0.00000 -0.00000 -0.00001 -0.00001 2.18291 A39 2.08226 -0.00000 0.00001 -0.00002 -0.00001 2.08225 A40 2.04191 -0.00001 -0.00001 0.00000 -0.00001 2.04190 A41 2.15899 0.00001 -0.00000 0.00002 0.00002 2.15901 A42 2.13237 0.00000 0.00001 -0.00001 -0.00000 2.13237 A43 2.05701 0.00000 0.00001 -0.00000 0.00001 2.05701 A44 2.09378 -0.00000 -0.00002 0.00001 -0.00001 2.09377 A45 2.00314 0.00000 0.00001 0.00000 0.00001 2.00315 A46 2.07159 -0.00000 0.00003 -0.00003 0.00000 2.07159 A47 2.20836 0.00000 -0.00005 0.00003 -0.00002 2.20835 A48 2.04716 -0.00000 0.00000 -0.00001 -0.00000 2.04716 A49 2.11242 0.00000 0.00000 0.00001 0.00001 2.11243 A50 2.12360 0.00000 -0.00000 -0.00000 -0.00000 2.12359 A51 2.06747 0.00000 -0.00001 0.00002 0.00001 2.06748 A52 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A53 2.09479 -0.00000 0.00001 -0.00002 -0.00001 2.09478 A54 1.92894 -0.00000 -0.00000 0.00001 0.00001 1.92895 A55 2.14094 -0.00001 0.00001 -0.00006 -0.00006 2.14088 A56 2.21329 0.00001 -0.00000 0.00005 0.00005 2.21334 A57 1.92148 0.00001 -0.00001 0.00002 0.00001 1.92149 A58 2.11190 -0.00000 0.00002 -0.00001 0.00001 2.11191 A59 2.24971 -0.00000 -0.00001 -0.00002 -0.00002 2.24969 A60 2.06882 0.00000 -0.00001 0.00002 0.00001 2.06883 A61 2.08514 -0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12923 -0.00000 0.00001 -0.00002 -0.00001 2.12922 A63 2.12276 0.00001 -0.00004 0.00004 -0.00000 2.12276 A64 2.08270 -0.00001 0.00002 -0.00004 -0.00001 2.08268 A65 2.07772 -0.00000 0.00002 -0.00000 0.00001 2.07774 A66 2.00440 -0.00001 0.00002 -0.00003 -0.00000 2.00439 A67 2.12330 0.00000 -0.00003 0.00002 -0.00000 2.12330 A68 2.15547 0.00000 0.00000 0.00001 0.00001 2.15548 A69 2.10732 -0.00000 -0.00001 0.00000 -0.00001 2.10731 A70 2.10090 -0.00000 0.00000 -0.00001 -0.00001 2.10089 A71 2.07488 0.00000 0.00001 0.00001 0.00002 2.07490 A72 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A73 2.07556 -0.00000 0.00003 -0.00003 -0.00001 2.07555 A74 2.10141 -0.00000 -0.00003 0.00003 0.00000 2.10141 A75 2.08939 -0.00000 -0.00002 0.00000 -0.00002 2.08937 A76 2.10072 0.00000 -0.00001 0.00002 0.00001 2.10073 A77 2.09306 0.00000 0.00003 -0.00002 0.00001 2.09306 A78 2.09035 -0.00000 -0.00003 0.00001 -0.00002 2.09033 A79 2.10027 0.00000 -0.00000 0.00002 0.00001 2.10029 A80 2.09256 0.00000 0.00003 -0.00002 0.00001 2.09257 A81 2.09533 0.00000 0.00004 -0.00001 0.00003 2.09536 A82 2.09271 0.00000 -0.00002 0.00001 -0.00001 2.09270 A83 2.09514 -0.00001 -0.00002 0.00000 -0.00002 2.09512 A84 3.14094 -0.00003 -0.00003 -0.00054 -0.00057 3.14037 A85 3.14049 0.00002 0.00007 0.00024 0.00031 3.14080 D1 0.00689 -0.00000 -0.00004 0.00008 0.00005 0.00693 D2 -3.13969 -0.00000 -0.00005 0.00006 0.00001 -3.13968 D3 -0.00584 0.00000 -0.00001 -0.00001 -0.00002 -0.00586 D4 3.12252 0.00000 -0.00003 -0.00003 -0.00006 3.12246 D5 -2.83152 0.00001 -0.00031 0.00027 -0.00003 -2.83155 D6 -0.74621 0.00001 -0.00036 0.00035 -0.00001 -0.74623 D7 1.36924 0.00000 -0.00033 0.00030 -0.00002 1.36922 D8 3.03569 0.00000 0.00013 0.00010 0.00022 3.03591 D9 0.01147 -0.00000 -0.00007 0.00010 0.00004 0.01150 D10 -1.03200 -0.00000 0.00017 -0.00008 0.00008 -1.03192 D11 1.05165 -0.00000 0.00020 -0.00012 0.00007 1.05173 D12 3.11729 -0.00000 0.00019 -0.00010 0.00008 3.11738 D13 1.96493 -0.00000 0.00041 -0.00010 0.00031 1.96524 D14 -2.23460 -0.00000 0.00044 -0.00014 0.00030 -2.23430 D15 -0.16896 0.00000 0.00043 -0.00012 0.00031 -0.16865 D16 -0.01775 -0.00000 0.00007 -0.00012 -0.00004 -0.01780 D17 3.12864 -0.00000 0.00004 -0.00012 -0.00007 3.12857 D18 -3.02674 -0.00000 -0.00015 -0.00010 -0.00025 -3.02699 D19 0.11965 -0.00000 -0.00018 -0.00010 -0.00028 0.11937 D20 -0.00583 -0.00000 0.00007 -0.00013 -0.00006 -0.00589 D21 3.14097 -0.00000 0.00008 -0.00010 -0.00002 3.14095 D22 0.00117 0.00000 -0.00008 0.00012 0.00004 0.00121 D23 -3.12682 0.00000 -0.00000 0.00009 0.00008 -3.12673 D24 -0.00185 0.00000 0.00004 -0.00006 -0.00002 -0.00186 D25 3.13411 -0.00000 0.00005 -0.00006 -0.00001 3.13410 D26 0.01536 0.00000 -0.00004 0.00007 0.00003 0.01539 D27 -3.13128 0.00000 -0.00001 0.00007 0.00006 -3.13122 D28 -0.00834 -0.00000 -0.00000 -0.00000 -0.00001 -0.00834 D29 3.13901 0.00000 -0.00001 -0.00000 -0.00001 3.13900 D30 -0.90582 0.00000 -0.00007 0.00005 -0.00003 -0.90584 D31 1.26150 0.00000 -0.00007 0.00002 -0.00005 1.26145 D32 -2.97537 0.00000 -0.00009 0.00006 -0.00003 -2.97540 D33 -2.97618 -0.00000 -0.00002 -0.00004 -0.00007 -2.97625 D34 -0.80886 -0.00000 -0.00002 -0.00007 -0.00009 -0.80895 D35 1.23745 -0.00000 -0.00004 -0.00003 -0.00007 1.23738 D36 1.19002 0.00000 -0.00007 0.00003 -0.00004 1.18998 D37 -2.92585 0.00000 -0.00007 0.00001 -0.00006 -2.92591 D38 -0.87953 0.00000 -0.00009 0.00004 -0.00004 -0.87958 D39 1.23644 -0.00000 0.00001 -0.00008 -0.00007 1.23638 D40 -0.84747 -0.00000 -0.00001 -0.00004 -0.00005 -0.84751 D41 -2.95377 -0.00000 -0.00002 -0.00002 -0.00005 -2.95382 D42 -2.99257 -0.00000 -0.00005 0.00003 -0.00002 -2.99259 D43 1.20671 0.00000 -0.00007 0.00007 0.00000 1.20671 D44 -0.89960 0.00000 -0.00008 0.00009 0.00000 -0.89960 D45 -0.88362 -0.00000 -0.00000 -0.00005 -0.00005 -0.88367 D46 -2.96753 0.00000 -0.00003 -0.00000 -0.00003 -2.96757 D47 1.20934 0.00000 -0.00004 0.00001 -0.00003 1.20931 D48 -3.05975 0.00000 0.00006 -0.00001 0.00005 -3.05970 D49 0.07823 0.00000 0.00001 0.00009 0.00010 0.07833 D50 1.16160 0.00000 0.00007 -0.00005 0.00003 1.16162 D51 -1.98361 0.00000 0.00002 0.00006 0.00008 -1.98353 D52 -0.95677 0.00000 0.00006 -0.00001 0.00006 -0.95672 D53 2.18120 0.00000 0.00001 0.00010 0.00011 2.18131 D54 1.11808 -0.00000 0.00004 -0.00011 -0.00006 1.11801 D55 -0.98334 -0.00000 0.00003 -0.00010 -0.00007 -0.98341 D56 -3.07304 -0.00000 0.00005 -0.00012 -0.00006 -3.07311 D57 -1.06829 0.00000 0.00004 -0.00008 -0.00004 -1.06832 D58 3.11348 0.00000 0.00003 -0.00008 -0.00005 3.11343 D59 1.02378 0.00000 0.00005 -0.00009 -0.00004 1.02374 D60 -3.12287 -0.00000 0.00004 -0.00014 -0.00010 -3.12298 D61 1.05889 -0.00000 0.00002 -0.00014 -0.00011 1.05878 D62 -1.03081 -0.00000 0.00005 -0.00015 -0.00010 -1.03091 D63 1.92937 -0.00000 0.00006 -0.00011 -0.00006 1.92932 D64 -1.21779 -0.00000 0.00005 -0.00014 -0.00009 -1.21788 D65 -2.17619 -0.00000 0.00008 -0.00014 -0.00006 -2.17625 D66 0.95983 -0.00000 0.00007 -0.00017 -0.00010 0.95974 D67 -0.10553 -0.00000 0.00009 -0.00010 -0.00001 -0.10555 D68 3.03049 0.00000 0.00008 -0.00013 -0.00005 3.03044 D69 -0.00170 0.00000 -0.00000 0.00003 0.00002 -0.00168 D70 3.13332 0.00000 -0.00003 0.00010 0.00007 3.13339 D71 -3.13983 0.00000 0.00005 -0.00007 -0.00003 -3.13986 D72 -0.00480 0.00000 0.00002 -0.00001 0.00002 -0.00479 D73 -3.13547 -0.00000 0.00003 -0.00007 -0.00004 -3.13551 D74 0.01410 0.00000 0.00002 -0.00006 -0.00004 0.01407 D75 0.00274 -0.00000 -0.00002 0.00003 0.00001 0.00275 D76 -3.13087 0.00000 -0.00003 0.00004 0.00001 -3.13086 D77 3.13827 -0.00000 -0.00003 0.00005 0.00002 3.13829 D78 -0.00155 -0.00000 -0.00002 0.00005 0.00002 -0.00153 D79 0.00311 -0.00000 -0.00001 -0.00002 -0.00002 0.00308 D80 -3.13672 -0.00000 0.00000 -0.00002 -0.00002 -3.13674 D81 0.00081 -0.00000 0.00001 -0.00004 -0.00003 0.00078 D82 -3.14113 0.00000 0.00002 -0.00001 0.00000 -3.14113 D83 3.13426 -0.00000 0.00002 -0.00005 -0.00003 3.13423 D84 -0.00768 -0.00000 0.00003 -0.00002 0.00001 -0.00768 D85 0.00401 -0.00000 0.00005 -0.00005 -0.00001 0.00401 D86 -3.12301 -0.00000 0.00007 -0.00004 0.00003 -3.12297 D87 3.13075 -0.00000 -0.00003 -0.00002 -0.00005 3.13069 D88 0.00373 -0.00000 -0.00000 -0.00001 -0.00001 0.00371 D89 -2.93439 0.00000 0.00039 0.00025 0.00064 -2.93374 D90 0.20903 0.00000 0.00039 0.00022 0.00061 0.20964 D91 0.22258 0.00000 0.00048 0.00022 0.00069 0.22328 D92 -2.91718 0.00000 0.00047 0.00019 0.00066 -2.91652 D93 3.14149 0.00000 -0.00001 -0.00000 -0.00001 3.14148 D94 0.00080 -0.00000 -0.00001 0.00001 0.00000 0.00081 D95 -0.00188 -0.00000 -0.00002 0.00000 -0.00002 -0.00190 D96 3.14062 -0.00000 -0.00002 0.00001 -0.00000 3.14061 D97 3.13983 0.00000 0.00001 0.00003 0.00004 3.13987 D98 -0.00268 0.00000 0.00001 0.00002 0.00002 -0.00266 D99 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D100 3.13926 0.00000 -0.00000 -0.00001 -0.00001 3.13925 D101 -3.12990 -0.00000 0.00002 -0.00000 0.00001 -3.12989 D102 0.02580 0.00000 0.00003 0.00002 0.00004 0.02584 D103 0.00987 0.00000 0.00002 0.00003 0.00005 0.00992 D104 -3.11761 0.00000 0.00003 0.00005 0.00008 -3.11754 D105 3.13173 0.00000 -0.00001 0.00000 -0.00000 3.13173 D106 -0.00842 0.00000 -0.00000 0.00000 -0.00000 -0.00843 D107 -0.00808 -0.00000 -0.00001 -0.00003 -0.00004 -0.00812 D108 3.13495 -0.00000 -0.00001 -0.00003 -0.00003 3.13491 D109 -0.00492 -0.00000 -0.00001 -0.00001 -0.00002 -0.00494 D110 -3.13975 -0.00000 -0.00000 0.00001 0.00000 -3.13975 D111 3.12277 -0.00000 -0.00002 -0.00003 -0.00005 3.12272 D112 -0.01207 -0.00000 -0.00001 -0.00001 -0.00003 -0.01209 D113 0.00138 -0.00000 -0.00000 0.00001 0.00001 0.00139 D114 -3.13863 -0.00000 0.00001 -0.00001 0.00000 -3.13863 D115 3.14151 -0.00000 -0.00001 0.00001 0.00001 3.14152 D116 0.00150 -0.00000 0.00000 -0.00001 -0.00000 0.00150 D117 -0.00193 -0.00000 -0.00000 -0.00000 -0.00001 -0.00193 D118 -3.14040 -0.00000 -0.00001 0.00001 0.00000 -3.14040 D119 3.13294 -0.00000 -0.00001 -0.00002 -0.00003 3.13290 D120 -0.00554 -0.00000 -0.00002 -0.00001 -0.00002 -0.00556 D121 0.00369 0.00000 0.00001 0.00000 0.00001 0.00370 D122 -3.14103 0.00000 0.00002 -0.00001 0.00000 -3.14102 D123 -3.13948 0.00000 -0.00000 0.00002 0.00002 -3.13946 D124 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00100 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001993 0.000006 NO RMS Displacement 0.000351 0.000004 NO Predicted change in Energy=-2.457843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752345 -1.717622 2.594653 2 9 0 -3.549000 -0.961628 1.776540 3 9 0 -6.993999 -0.947188 -1.386084 4 8 0 -0.814617 0.225152 -1.275956 5 7 0 -2.101946 2.015394 0.698913 6 7 0 1.550907 -1.060798 0.252281 7 7 0 -1.836815 2.723406 -0.423169 8 7 0 -3.642125 3.569177 0.632490 9 7 0 8.616327 1.014737 -1.665379 10 6 0 -1.510433 -0.227425 -0.142431 11 6 0 -0.881059 -1.589792 0.279106 12 6 0 -1.350739 0.812469 0.994294 13 6 0 -2.997602 -0.431858 -0.467566 14 6 0 -0.814543 -2.562828 -0.902426 15 6 0 0.484312 -1.420913 0.894255 16 6 0 -3.942786 -0.784942 0.493438 17 6 0 -3.470241 -0.263451 -1.768936 18 6 0 2.651595 -0.991163 1.079566 19 6 0 -5.287084 -0.963656 0.218817 20 6 0 -4.810502 -0.433318 -2.097699 21 6 0 -3.185284 2.526054 1.303664 22 6 0 2.407134 -1.310369 2.386539 23 6 0 -5.697840 -0.780344 -1.092351 24 6 0 3.945308 -0.575493 0.504069 25 6 0 -2.787024 3.642723 -0.415837 26 6 0 5.143662 -0.716213 1.213992 27 6 0 3.978157 -0.024594 -0.782390 28 6 0 6.346494 -0.307032 0.661274 29 6 0 5.176242 0.386007 -1.345442 30 6 0 6.366424 0.247967 -0.623291 31 6 0 7.610744 0.671997 -1.200583 32 1 0 -1.537780 -2.008074 1.047443 33 1 0 -0.294241 1.072367 1.085230 34 1 0 -1.710042 0.424282 1.946400 35 1 0 -0.148785 -2.172593 -1.672778 36 1 0 -1.807678 -2.710110 -1.333472 37 1 0 -0.435439 -3.531201 -0.567462 38 1 0 -0.997505 1.175315 -1.371640 39 1 0 -2.754149 0.001204 -2.537171 40 1 0 -5.985200 -1.233966 1.000568 41 1 0 -5.165963 -0.300238 -3.112101 42 1 0 -3.592802 2.113808 2.215380 43 1 0 3.090770 -1.316397 3.222327 44 1 0 -2.857830 4.391093 -1.191644 45 1 0 5.146030 -1.160768 2.203238 46 1 0 3.050174 0.077611 -1.332544 47 1 0 7.271074 -0.420440 1.215775 48 1 0 5.194947 0.814466 -2.341131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443243 0.000000 3 F 8.743322 4.676581 0.000000 4 O 4.605579 4.266501 6.290570 0.000000 5 N 5.067171 3.481079 6.087387 2.960117 0.000000 6 N 2.560435 5.323744 8.701296 3.095946 4.796434 7 N 5.961018 4.620582 6.402890 2.830797 1.353013 8 N 7.149244 4.673940 5.975554 4.776973 2.188790 9 N 9.351784 12.796406 15.735610 9.471948 11.021459 10 C 3.851296 2.894350 5.668706 1.404944 2.467384 11 C 2.836566 3.123269 6.368189 2.390952 3.829382 12 C 3.658616 2.931157 6.372517 2.405495 1.448652 13 C 5.009239 2.370804 4.132847 2.418797 2.855157 14 C 3.924166 4.149452 6.405458 2.812891 5.018148 15 C 1.746778 4.154151 7.832591 3.017708 4.305240 16 C 5.227739 1.353748 3.587315 3.733161 3.357498 17 C 6.243857 3.614423 3.609840 2.744831 3.627071 18 C 2.535820 6.239714 9.955845 4.363775 5.637414 19 C 6.533588 2.333975 2.342976 4.863185 4.387520 20 C 7.390052 4.108555 2.353320 4.132304 4.599294 21 C 5.931304 3.538337 5.814160 4.191498 1.341685 22 C 1.716826 5.997437 10.136364 5.113841 5.851546 23 C 7.488483 3.588999 1.339456 4.989048 4.894408 24 C 3.983719 7.611369 11.107622 5.144551 6.581789 25 C 7.093904 5.156275 6.301373 4.038563 2.088108 26 C 4.710914 8.714303 12.415175 6.525879 7.760530 27 C 4.967557 8.005263 11.027412 4.824589 6.582056 28 C 6.084589 9.979635 13.511855 7.437580 8.761919 29 C 6.286531 9.364440 12.243113 5.993421 7.733455 30 C 6.762883 10.273166 13.435443 7.210675 8.751304 31 C 8.194616 11.664985 14.695397 8.437539 9.987450 32 H 2.779010 2.381520 6.067772 3.302794 4.077751 33 H 3.340320 3.899808 7.421102 2.561985 2.075173 34 H 3.327361 2.308975 6.395825 3.350376 2.059479 35 H 4.385203 4.992564 6.959940 2.519916 5.194131 36 H 4.792590 3.970084 5.478009 3.099232 5.152434 37 H 3.833911 4.668117 7.096617 3.841344 5.928379 38 H 5.211769 4.581232 6.361066 0.972324 2.492531 39 H 6.448681 4.490761 4.494527 2.324349 3.867114 40 H 6.940428 2.571258 2.606919 5.834939 5.072376 41 H 8.342805 5.191418 2.596034 4.752018 5.410562 42 H 5.805515 3.106896 5.823090 4.845076 2.128851 43 H 2.454218 6.804609 11.093977 6.153289 6.665790 44 H 8.042749 6.159501 6.755956 4.640786 3.128819 45 H 4.446095 8.707771 12.661325 7.039523 8.055070 46 H 4.891397 7.368550 10.096459 3.868020 5.867382 47 H 6.788064 10.848103 14.509976 8.485511 9.698141 48 H 7.107050 9.826817 12.352568 6.131618 7.995545 6 7 8 9 10 6 N 0.000000 7 N 5.123778 0.000000 8 N 6.967698 2.255856 0.000000 9 N 7.609562 10.664465 12.730868 0.000000 10 C 3.197203 2.982070 4.422533 10.315697 0.000000 11 C 2.488978 4.473291 5.862024 10.038173 1.558797 12 C 3.532599 2.428406 3.602887 10.317808 1.548878 13 C 4.647868 3.362304 4.199264 11.764809 1.535961 14 C 3.030642 5.405460 6.924786 10.115452 2.552638 15 C 1.295931 4.929363 6.480509 8.866441 2.545218 16 C 5.505898 4.193303 4.366702 12.869757 2.575169 17 C 5.471106 3.660667 4.526082 12.154407 2.547089 18 C 1.378682 6.016815 7.785082 6.865594 4.404435 19 C 6.838762 5.090277 4.839791 14.169300 3.864664 20 C 6.810555 4.648846 4.983873 13.511606 3.841344 21 C 6.033442 2.199834 1.321849 12.262843 3.532416 22 C 2.313108 6.494375 7.967446 7.770343 4.787043 23 C 7.377738 5.256575 5.110711 14.437661 4.329255 24 C 2.456029 6.721269 8.646614 5.390153 5.504927 25 C 6.433283 1.322155 1.354842 11.768775 4.084419 26 C 3.735174 7.952254 9.792486 4.831807 6.808508 27 C 2.834750 6.441618 8.543171 4.834512 5.529494 28 C 4.871663 8.793527 10.714399 3.508921 7.898328 29 C 4.217703 7.449631 9.581670 3.511672 6.821668 30 C 5.066429 8.570938 10.619721 2.595370 7.905827 31 C 6.468000 9.698919 11.763540 1.159613 9.226295 32 H 3.327101 4.963772 5.975465 10.936301 2.141789 33 H 2.940878 2.716751 4.200877 9.325630 2.162344 34 H 3.963494 3.304074 3.917866 10.955705 2.197221 35 H 2.798373 5.327455 7.105322 9.326645 2.824841 36 H 4.063857 5.509319 6.830786 11.074498 2.769595 37 H 3.274208 6.411302 7.882772 10.188495 3.500172 38 H 3.759219 2.000156 4.091592 9.619659 1.934355 39 H 5.238549 3.566636 4.854450 11.448798 2.708114 40 H 7.575145 5.907361 5.356833 15.012279 4.726850 41 H 7.550752 5.239848 5.596107 13.920262 4.710323 42 H 6.355282 3.227544 2.150831 12.858113 3.921339 43 H 3.355247 7.341032 8.712518 7.736642 5.803320 44 H 7.158561 2.101001 2.148983 11.969982 4.924128 45 H 4.091594 8.411002 10.103034 5.634002 7.119114 46 H 2.460783 5.631151 7.799953 5.654294 4.723193 47 H 5.835982 9.773615 11.634224 3.488622 8.888016 48 H 4.849890 7.534475 9.722381 3.493221 7.133158 11 12 13 14 15 11 C 0.000000 12 C 2.550088 0.000000 13 C 2.525487 2.529337 0.000000 14 C 1.532071 3.908667 3.081538 0.000000 15 C 1.507038 2.892302 3.867364 2.493804 0.000000 16 C 3.172994 3.085658 1.393403 3.859432 4.490468 17 C 3.557740 3.644905 1.394744 3.618108 4.906199 18 C 3.671340 4.390790 5.883865 4.290984 2.217238 19 C 4.450701 4.387573 2.448603 4.880385 5.828748 20 C 4.735732 4.804411 2.438020 4.683074 6.161346 21 C 4.826941 2.529356 3.452785 6.031912 5.404821 22 C 3.915554 4.535018 6.174858 4.771284 2.436468 23 C 5.073212 5.078231 2.793400 5.201914 6.525024 24 C 4.936925 5.496806 7.012040 5.346392 3.584059 25 C 5.612028 3.472999 4.080347 6.529648 6.169147 26 C 6.159092 6.675506 8.317973 6.587065 4.723175 27 C 5.214268 5.679296 6.994725 5.424666 4.119198 28 C 7.350445 7.785344 9.412863 7.669043 5.971615 29 C 6.575244 6.946777 8.261434 6.691890 5.504127 30 C 7.531114 7.905052 9.389962 7.716526 6.299790 31 C 8.911559 9.227426 10.690782 9.029865 7.717166 32 H 1.093885 2.827237 2.628838 2.152397 2.111180 33 H 2.842759 1.091790 3.461507 4.175659 2.618980 34 H 2.742913 1.089171 2.866709 4.223808 3.054004 35 H 2.164656 4.179541 3.549429 1.090394 2.748726 36 H 2.171208 4.246863 2.712220 1.092616 3.446449 37 H 2.164330 4.705775 4.022509 1.092551 2.726880 38 H 3.222473 2.419519 2.720430 3.771915 3.751061 39 H 3.737800 3.885738 2.128398 3.606760 4.927954 40 H 5.167144 5.066178 3.424111 5.667711 6.473085 41 H 5.614592 5.714590 3.422379 5.379297 7.016581 42 H 4.981902 2.865550 3.746049 6.269797 5.555400 43 H 4.951032 5.405848 7.173980 5.815380 3.496350 44 H 6.468517 4.456030 4.879005 7.253667 7.021417 45 H 6.341305 6.896609 8.601351 6.865811 4.848993 46 H 4.564235 5.032120 6.130525 4.700315 3.713201 47 H 8.288666 8.712334 10.405742 8.628661 6.867638 48 H 7.040167 7.346500 8.495965 7.042014 6.136345 16 17 18 19 20 16 C 0.000000 17 C 2.369301 0.000000 18 C 6.623589 6.791200 0.000000 19 C 1.383652 2.782510 7.985253 0.000000 20 C 2.755098 1.390410 8.129520 2.423764 0.000000 21 C 3.491843 4.159736 6.818372 4.215747 4.792544 22 C 6.646908 7.273757 1.367418 8.001263 8.542358 23 C 2.365368 2.384773 8.629875 1.386177 1.385106 24 C 7.890881 7.762363 1.475693 9.244950 9.135295 25 C 4.665489 4.189971 7.299843 5.279376 4.851518 26 C 9.115232 9.127003 2.510790 10.481034 10.494414 27 C 8.058982 7.517243 2.482116 9.366372 8.895932 28 C 10.301740 10.113165 3.780910 11.660491 11.493757 29 C 9.375995 8.681176 3.761795 10.665350 10.048495 30 C 10.420834 9.916351 4.270260 11.746549 11.294322 31 C 11.767601 11.134914 5.705991 13.078380 12.502556 32 H 2.754455 3.835375 4.311149 3.979285 4.804423 33 H 4.136629 4.474108 3.596684 5.461185 5.726669 34 H 2.925486 4.168332 4.666772 4.207867 5.167501 35 H 4.583941 3.832250 4.100403 5.607297 4.993720 36 H 3.406253 2.989964 5.353751 4.191177 3.845098 37 H 4.579184 4.618631 4.323688 5.545177 5.574916 38 H 3.999475 2.888306 4.900813 5.050270 4.201643 39 H 3.348952 1.083059 6.579335 3.865512 2.147215 40 H 2.151803 3.864851 8.640568 1.082391 3.408843 41 H 3.838101 2.163544 8.897285 3.398501 1.083086 42 H 3.389738 4.641244 7.065650 4.040747 5.154929 43 H 7.563080 8.310731 2.211351 8.906960 9.566222 44 H 5.550493 4.730020 8.029996 6.046818 5.282878 45 H 9.255876 9.530134 2.741096 10.621989 10.870132 46 H 7.278716 6.543896 2.668224 8.544052 7.914338 47 H 11.243010 11.149393 4.656593 12.609374 12.527719 48 H 9.700054 8.750702 4.629266 10.935631 10.085893 21 22 23 24 25 21 C 0.000000 22 C 6.867743 0.000000 23 C 4.794381 8.835961 0.000000 24 C 7.816924 2.539629 9.776545 0.000000 25 C 2.088599 7.704914 5.337981 7.997741 0.000000 26 C 8.938215 3.035865 11.084291 1.399945 9.195240 27 C 7.884942 3.763435 9.710414 1.399838 7.703976 28 C 9.964629 4.416082 12.180526 2.421255 10.009090 29 C 9.028438 4.947053 10.939383 2.420820 8.653552 30 C 10.006896 5.211858 12.117092 2.794786 9.764886 31 C 11.236682 6.623804 13.388033 4.230543 10.842261 32 H 4.830966 4.224017 4.836542 5.693136 5.969364 33 H 3.243309 3.829916 6.113369 4.585517 3.882512 34 H 2.647054 4.489306 5.156323 5.921389 4.135023 35 H 6.336941 4.873829 5.750415 4.904181 6.508310 36 H 6.022432 5.793306 4.349195 6.405466 6.493047 37 H 6.910362 4.662450 5.961174 5.392155 7.551035 38 H 3.710542 5.647486 5.098603 5.569113 3.194376 39 H 4.616575 7.252722 3.371000 7.380003 4.214475 40 H 4.697780 8.506352 2.160708 9.964692 6.001385 41 H 5.604462 9.413140 2.143078 9.806514 5.336303 42 H 1.080390 6.910391 4.873232 8.184377 3.148041 43 H 7.604903 1.079785 9.805277 2.944164 8.507500 44 H 3.132437 8.545753 5.900786 8.592154 1.080254 45 H 9.154927 2.749096 11.339980 2.161355 9.636722 46 H 7.198987 4.021389 8.793267 2.144984 6.900960 47 H 10.863930 5.081394 13.177621 3.404597 10.969812 48 H 9.297437 5.885379 11.079516 3.404225 8.684333 26 27 28 29 30 26 C 0.000000 27 C 2.412941 0.000000 28 C 1.385543 2.788003 0.000000 29 C 2.786871 1.386012 2.424191 0.000000 30 C 2.408402 2.409030 1.399475 1.398960 0.000000 31 C 3.720725 3.722340 2.454249 2.455519 1.435758 32 H 6.807226 6.140687 8.074927 7.519017 8.387939 33 H 5.725940 4.790063 6.795722 6.025399 6.925542 34 H 6.986445 6.324823 8.191101 7.632732 8.477246 35 H 6.201974 4.736911 7.149599 5.916882 7.029116 36 H 7.667225 6.402465 8.731799 7.639452 8.721841 37 H 6.498008 5.641126 7.609183 6.887723 7.781424 38 H 6.926566 5.152107 7.763016 6.224055 7.459722 39 H 8.772761 6.957288 9.651257 8.028661 9.322482 40 H 11.142944 10.193625 12.371136 11.519803 12.545742 41 H 11.188230 9.440257 12.115076 10.514430 11.810616 42 H 9.237835 8.418955 10.347237 9.620856 10.522623 43 H 2.933939 4.300461 4.263513 5.302064 5.288281 44 H 9.792626 8.148404 10.498822 8.978345 10.127950 45 H 1.084547 3.401294 2.132518 3.871247 3.385729 46 H 3.390825 1.083635 3.871561 2.148357 3.395522 47 H 2.147874 3.872036 1.084057 3.405657 2.155765 48 H 3.870983 2.148086 3.405622 1.084124 2.155054 31 32 33 34 35 31 C 0.000000 32 H 9.794483 0.000000 33 H 8.238569 3.322188 0.000000 34 H 9.840829 2.598875 1.779359 0.000000 35 H 8.277980 3.058754 4.261165 4.720141 0.000000 36 H 10.008146 2.496889 4.737905 4.537786 1.776508 37 H 9.099933 2.478506 4.893277 4.856950 1.774743 38 H 8.624648 4.034578 2.557614 3.475794 3.466914 39 H 10.472222 4.285582 4.507808 4.622939 3.501498 40 H 13.904224 4.514530 6.141120 4.682025 6.487800 41 H 12.955439 5.777735 6.575356 6.169016 5.545218 42 H 11.801146 4.751536 3.639003 2.543940 6.734408 43 H 6.629179 5.160621 4.661724 5.263625 5.932102 44 H 11.109581 6.906908 4.771801 5.186553 7.117049 45 H 4.584740 6.835723 5.986099 7.041595 6.639454 46 H 4.601033 5.573486 4.245030 5.790623 3.925878 47 H 2.673495 8.952364 7.712295 9.050293 8.152795 48 H 2.675299 8.048527 6.475928 8.137201 6.158302 36 37 38 39 40 36 H 0.000000 37 H 1.773134 0.000000 38 H 3.969176 4.807693 0.000000 39 H 3.113827 4.661980 2.413047 0.000000 40 H 5.007837 6.207726 6.025703 4.947821 0.000000 41 H 4.499898 6.268347 4.752105 2.497651 4.296166 42 H 6.249096 7.041255 4.525819 5.268128 4.290329 43 H 6.833193 5.630453 6.635296 8.310894 9.344315 44 H 7.179834 8.307847 3.719467 4.592638 6.799083 45 H 7.953794 6.666973 7.481983 9.286252 11.196251 46 H 5.600903 5.075271 4.194067 5.928502 9.423462 47 H 9.703864 8.499829 8.809685 10.712958 13.282956 48 H 7.904098 7.330209 6.278263 7.992994 11.847308 41 42 43 44 45 41 H 0.000000 42 H 6.056774 0.000000 43 H 10.456156 7.579602 0.000000 44 H 5.569939 4.163415 9.351172 0.000000 45 H 11.633166 9.332211 2.299316 10.315530 0.000000 46 H 8.415136 7.801474 4.763586 7.316453 4.292779 47 H 13.169086 11.200241 4.722704 11.469141 2.457434 48 H 10.449183 9.983717 6.318244 8.885988 4.955324 46 47 48 46 H 0.000000 47 H 4.955600 0.000000 48 H 2.481986 4.299637 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832881 0.0629023 0.0598310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6340499044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5918794799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000008 0.000007 -0.000005 Rot= 1.000000 0.000013 0.000003 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2818 2625. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 234. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757854 A.U. after 6 cycles NFock= 6 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 0.000002605 0.000002939 0.000008147 2 9 -0.000001222 -0.000001274 0.000007542 3 9 -0.000004002 0.000001638 -0.000002824 4 8 -0.000013835 -0.000001343 0.000002965 5 7 -0.000012291 0.000001224 0.000001622 6 7 -0.000008009 -0.000001122 -0.000000024 7 7 0.000001734 0.000009933 0.000012020 8 7 -0.000002176 -0.000002711 0.000002420 9 7 -0.000005391 0.000003114 -0.000007849 10 6 0.000005797 -0.000001098 -0.000005834 11 6 0.000007865 -0.000006241 -0.000001491 12 6 -0.000004154 -0.000005449 -0.000005626 13 6 -0.000000301 -0.000001050 0.000012228 14 6 -0.000001866 0.000008912 0.000005197 15 6 -0.000002134 -0.000001409 -0.000015973 16 6 0.000009043 0.000002334 -0.000016651 17 6 -0.000000109 0.000003518 -0.000000138 18 6 0.000011528 0.000001097 0.000006709 19 6 -0.000014026 -0.000000306 -0.000007079 20 6 0.000004040 0.000001390 -0.000001524 21 6 0.000005903 0.000002662 0.000007943 22 6 -0.000003932 -0.000001496 -0.000008090 23 6 0.000004512 -0.000002496 0.000011969 24 6 -0.000001592 -0.000001162 -0.000003093 25 6 0.000006557 -0.000003602 -0.000011012 26 6 -0.000010407 -0.000001686 -0.000005333 27 6 -0.000001350 -0.000003012 0.000015140 28 6 0.000007938 0.000006294 -0.000012945 29 6 0.000002386 0.000002448 -0.000001570 30 6 -0.000008711 -0.000001758 -0.000000123 31 6 0.000016481 -0.000001786 0.000015104 32 1 0.000001139 -0.000003475 -0.000003072 33 1 0.000000233 0.000001502 0.000000493 34 1 0.000002670 -0.000001133 0.000000931 35 1 -0.000000729 0.000000721 -0.000001480 36 1 -0.000001930 -0.000000315 -0.000003238 37 1 0.000002245 -0.000001311 -0.000003851 38 1 0.000009396 0.000000712 0.000002722 39 1 -0.000002521 0.000000863 -0.000000920 40 1 0.000002316 -0.000000469 -0.000001160 41 1 0.000000033 0.000002370 0.000001786 42 1 0.000001319 -0.000005379 0.000003243 43 1 -0.000000042 -0.000002693 -0.000001259 44 1 -0.000001285 0.000002024 0.000003570 45 1 -0.000000487 -0.000002827 0.000000339 46 1 -0.000003379 0.000000721 -0.000000979 47 1 -0.000001069 -0.000000302 -0.000002019 48 1 0.000001212 0.000000488 0.000003064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016651 RMS 0.000005680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021618 RMS 0.000003237 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= -1.65D-08 DEPred=-2.46D-08 R= 6.73D-01 Trust test= 6.73D-01 RLast= 1.70D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00134 0.00336 0.00503 0.00667 0.00724 Eigenvalues --- 0.00977 0.01006 0.01266 0.01512 0.01642 Eigenvalues --- 0.01695 0.01777 0.01805 0.01881 0.02024 Eigenvalues --- 0.02091 0.02107 0.02154 0.02159 0.02184 Eigenvalues --- 0.02189 0.02193 0.02206 0.02214 0.02218 Eigenvalues --- 0.02219 0.02245 0.02253 0.02278 0.02289 Eigenvalues --- 0.02298 0.02415 0.02500 0.02524 0.02543 Eigenvalues --- 0.02822 0.03820 0.04034 0.04870 0.05040 Eigenvalues --- 0.05480 0.05631 0.05691 0.05858 0.06421 Eigenvalues --- 0.07164 0.07443 0.07891 0.09301 0.12608 Eigenvalues --- 0.14843 0.15544 0.15921 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16027 0.16038 0.16103 0.16360 0.16976 Eigenvalues --- 0.17671 0.18721 0.20601 0.21971 0.22301 Eigenvalues --- 0.22732 0.23132 0.23511 0.23879 0.24002 Eigenvalues --- 0.24331 0.24536 0.24834 0.24951 0.24986 Eigenvalues --- 0.25004 0.25242 0.25542 0.25834 0.26976 Eigenvalues --- 0.27297 0.28491 0.29060 0.29840 0.30225 Eigenvalues --- 0.31359 0.32555 0.32776 0.33891 0.34506 Eigenvalues --- 0.34560 0.34611 0.34670 0.34879 0.35190 Eigenvalues --- 0.35378 0.35488 0.35491 0.35577 0.35610 Eigenvalues --- 0.35675 0.35786 0.35950 0.36055 0.36232 Eigenvalues --- 0.36343 0.40122 0.40464 0.41990 0.42563 Eigenvalues --- 0.43115 0.43733 0.44969 0.45688 0.46639 Eigenvalues --- 0.46762 0.46973 0.47608 0.47677 0.47728 Eigenvalues --- 0.48236 0.48982 0.49587 0.51138 0.52143 Eigenvalues --- 0.53146 0.53301 0.55101 0.56646 0.61020 Eigenvalues --- 0.62101 0.65657 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.95459328D-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: 1.42678 -0.21783 -0.21792 0.00897 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031107 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 0.00001 0.00003 0.00003 0.00006 3.30100 R2 3.24433 -0.00000 -0.00001 -0.00001 -0.00001 3.24432 R3 2.55821 0.00001 0.00000 0.00002 0.00002 2.55823 R4 2.53121 0.00000 -0.00001 -0.00000 -0.00002 2.53119 R5 2.65496 -0.00001 -0.00001 -0.00002 -0.00003 2.65493 R6 1.83743 -0.00000 -0.00000 -0.00001 -0.00001 1.83742 R7 2.55682 0.00000 -0.00001 -0.00000 -0.00002 2.55681 R8 2.73756 0.00000 -0.00001 -0.00000 -0.00001 2.73755 R9 2.53542 -0.00001 0.00000 -0.00000 0.00000 2.53542 R10 2.44895 -0.00000 0.00000 -0.00001 -0.00001 2.44895 R11 2.60533 0.00001 0.00001 0.00002 0.00002 2.60536 R12 2.49851 -0.00001 0.00000 -0.00001 -0.00001 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00001 2.49794 R14 2.56028 0.00001 0.00001 0.00001 0.00002 2.56030 R15 2.19135 -0.00000 0.00001 0.00000 0.00001 2.19136 R16 2.94570 0.00000 0.00002 0.00002 0.00004 2.94574 R17 2.92696 0.00000 0.00000 0.00000 0.00001 2.92696 R18 2.90255 0.00000 -0.00000 0.00000 0.00000 2.90255 R19 2.89520 -0.00001 -0.00001 -0.00002 -0.00002 2.89517 R20 2.84789 -0.00000 -0.00000 -0.00001 -0.00001 2.84788 R21 2.06714 -0.00000 -0.00000 -0.00001 -0.00001 2.06713 R22 2.06318 0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63315 -0.00000 -0.00001 -0.00001 -0.00002 2.63313 R25 2.63568 0.00000 0.00001 0.00001 0.00002 2.63570 R26 2.06055 -0.00000 0.00000 -0.00000 0.00000 2.06055 R27 2.06474 0.00000 -0.00000 0.00000 -0.00000 2.06474 R28 2.06462 0.00000 -0.00000 0.00000 0.00000 2.06462 R29 2.61472 0.00001 -0.00000 0.00001 0.00001 2.61473 R30 2.62749 -0.00000 -0.00001 -0.00001 -0.00002 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58405 -0.00001 -0.00000 -0.00001 -0.00001 2.58403 R33 2.78866 -0.00001 -0.00000 -0.00001 -0.00001 2.78864 R34 2.61949 -0.00001 0.00000 -0.00001 -0.00001 2.61949 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61747 0.00000 0.00001 0.00001 0.00002 2.61749 R37 2.04674 -0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04164 0.00000 -0.00000 0.00000 -0.00000 2.04164 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64551 -0.00001 0.00000 -0.00001 -0.00000 2.64551 R41 2.64531 -0.00001 0.00001 -0.00001 -0.00001 2.64531 R42 2.04138 0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61830 0.00001 0.00001 0.00001 0.00002 2.61832 R44 2.04950 0.00000 -0.00001 0.00000 -0.00001 2.04949 R45 2.61918 0.00001 -0.00001 0.00001 -0.00000 2.61918 R46 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04778 R47 2.64462 -0.00001 0.00000 -0.00001 -0.00001 2.64461 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00001 2.04856 R49 2.64365 -0.00000 0.00001 0.00000 0.00001 2.64366 R50 2.04870 -0.00000 -0.00000 -0.00001 -0.00001 2.04869 R51 2.71319 0.00001 -0.00001 0.00001 -0.00000 2.71319 A1 1.56040 -0.00000 -0.00001 -0.00000 -0.00001 1.56039 A2 1.87657 0.00001 -0.00001 0.00004 0.00003 1.87660 A3 2.09672 -0.00000 0.00001 -0.00001 -0.00000 2.09671 A4 1.91014 0.00000 -0.00000 0.00001 0.00000 1.91014 A5 2.26901 0.00000 0.00001 0.00001 0.00002 2.26903 A6 1.95397 0.00000 -0.00001 0.00000 -0.00001 1.95396 A7 1.79099 0.00000 0.00001 0.00001 0.00001 1.79101 A8 1.79014 0.00000 -0.00001 0.00001 0.00000 1.79014 A9 1.87523 -0.00000 0.00003 -0.00002 0.00001 1.87524 A10 1.90158 0.00000 0.00002 -0.00001 0.00001 1.90159 A11 1.93009 0.00000 -0.00001 -0.00002 -0.00003 1.93007 A12 1.92483 0.00000 -0.00001 0.00001 0.00000 1.92483 A13 1.90906 0.00000 -0.00002 0.00002 0.00000 1.90906 A14 1.92255 -0.00000 -0.00000 0.00001 0.00000 1.92255 A15 1.94342 -0.00000 0.00001 -0.00001 0.00000 1.94342 A16 1.95870 -0.00000 -0.00001 -0.00002 -0.00003 1.95866 A17 1.85641 0.00000 -0.00004 0.00001 -0.00002 1.85638 A18 1.92477 0.00000 -0.00001 0.00001 0.00000 1.92477 A19 1.90170 -0.00000 0.00001 0.00000 0.00002 1.90171 A20 1.87556 -0.00000 0.00003 0.00001 0.00004 1.87560 A21 1.93306 0.00001 -0.00002 0.00001 -0.00001 1.93305 A22 1.89770 -0.00000 0.00000 -0.00003 -0.00003 1.89767 A23 1.87877 -0.00000 0.00002 0.00002 0.00004 1.87881 A24 1.89728 0.00000 0.00001 0.00001 0.00002 1.89730 A25 1.94792 -0.00000 -0.00001 0.00000 -0.00000 1.94792 A26 1.90843 0.00000 -0.00000 -0.00001 -0.00001 1.90842 A27 2.14660 0.00001 0.00000 0.00004 0.00004 2.14665 A28 2.10545 -0.00000 0.00000 -0.00003 -0.00002 2.10543 A29 2.03112 -0.00000 -0.00000 -0.00002 -0.00002 2.03110 A30 1.92203 -0.00000 0.00001 -0.00000 0.00001 1.92204 A31 1.92879 0.00000 -0.00000 0.00001 0.00001 1.92879 A32 1.91936 0.00000 -0.00001 0.00001 -0.00000 1.91936 A33 1.90128 -0.00000 0.00000 -0.00000 -0.00000 1.90128 A34 1.89858 -0.00000 0.00000 -0.00001 -0.00001 1.89858 A35 1.89323 -0.00000 -0.00000 -0.00000 -0.00000 1.89323 A36 1.98574 -0.00000 0.00001 -0.00001 -0.00000 1.98574 A37 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A38 2.18291 0.00000 -0.00001 0.00001 0.00000 2.18291 A39 2.08225 0.00000 -0.00001 0.00001 0.00000 2.08225 A40 2.04190 -0.00001 -0.00000 -0.00003 -0.00003 2.04188 A41 2.15901 0.00000 0.00001 0.00001 0.00003 2.15904 A42 2.13237 0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05701 0.00000 0.00000 0.00000 0.00001 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00001 -0.00001 2.09376 A45 2.00315 -0.00000 0.00001 -0.00001 0.00001 2.00316 A46 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07160 A47 2.20835 0.00000 -0.00001 0.00000 -0.00001 2.20834 A48 2.04716 -0.00000 -0.00000 -0.00000 -0.00001 2.04715 A49 2.11243 -0.00000 0.00001 -0.00000 0.00000 2.11244 A50 2.12359 0.00000 -0.00000 0.00001 0.00000 2.12359 A51 2.06748 0.00000 0.00000 0.00001 0.00001 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09478 -0.00000 -0.00000 -0.00001 -0.00001 2.09477 A54 1.92895 -0.00000 0.00001 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-0.00000 -0.00153 D79 0.00308 0.00000 -0.00002 0.00000 -0.00001 0.00307 D80 -3.13674 0.00000 -0.00001 0.00001 -0.00000 -3.13674 D81 0.00078 0.00000 -0.00002 0.00001 -0.00001 0.00077 D82 -3.14113 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D83 3.13423 -0.00000 -0.00002 -0.00000 -0.00002 3.13421 D84 -0.00768 -0.00000 0.00001 -0.00001 -0.00001 -0.00768 D85 0.00401 -0.00000 0.00001 -0.00006 -0.00005 0.00396 D86 -3.12297 0.00000 0.00003 -0.00001 0.00002 -3.12295 D87 3.13069 -0.00000 -0.00003 -0.00005 -0.00008 3.13061 D88 0.00371 0.00000 -0.00001 -0.00000 -0.00001 0.00370 D89 -2.93374 0.00000 0.00044 0.00014 0.00058 -2.93316 D90 0.20964 0.00000 0.00042 0.00016 0.00058 0.21022 D91 0.22328 0.00000 0.00048 0.00014 0.00062 0.22390 D92 -2.91652 0.00000 0.00046 0.00015 0.00061 -2.91591 D93 3.14148 0.00000 -0.00001 0.00001 0.00000 3.14148 D94 0.00081 -0.00000 0.00001 -0.00001 -0.00001 0.00080 D95 -0.00190 0.00000 -0.00001 0.00001 -0.00001 -0.00191 D96 3.14061 -0.00000 0.00000 -0.00002 -0.00002 3.14060 D97 3.13987 -0.00000 0.00003 -0.00002 0.00001 3.13988 D98 -0.00266 0.00000 0.00001 0.00001 0.00002 -0.00264 D99 -0.00141 -0.00000 0.00000 -0.00001 -0.00000 -0.00142 D100 3.13925 0.00000 -0.00001 0.00002 0.00001 3.13925 D101 -3.12989 0.00000 0.00001 0.00001 0.00002 -3.12987 D102 0.02584 0.00000 0.00003 0.00002 0.00004 0.02589 D103 0.00992 -0.00000 0.00003 -0.00001 0.00003 0.00994 D104 -3.11754 0.00000 0.00005 -0.00000 0.00005 -3.11748 D105 3.13173 -0.00000 -0.00000 -0.00001 -0.00001 3.13171 D106 -0.00843 -0.00000 -0.00000 -0.00001 -0.00001 -0.00844 D107 -0.00812 0.00000 -0.00003 0.00001 -0.00002 -0.00814 D108 3.13491 0.00000 -0.00003 0.00001 -0.00002 3.13489 D109 -0.00494 -0.00000 -0.00002 0.00000 -0.00002 -0.00496 D110 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D111 3.12272 -0.00000 -0.00004 -0.00000 -0.00004 3.12267 D112 -0.01209 -0.00000 -0.00002 -0.00000 -0.00002 -0.01211 D113 0.00139 -0.00000 0.00001 -0.00001 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00001 -0.00000 -3.13863 D115 3.14152 0.00000 0.00001 -0.00000 0.00000 3.14152 D116 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 D117 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D118 -3.14040 0.00000 0.00001 -0.00001 0.00001 -3.14039 D119 3.13290 0.00000 -0.00002 0.00000 -0.00002 3.13288 D120 -0.00556 0.00000 -0.00001 -0.00001 -0.00002 -0.00558 D121 0.00370 -0.00000 0.00001 0.00000 0.00001 0.00371 D122 -3.14102 -0.00000 -0.00001 0.00001 0.00000 -3.14102 D123 -3.13946 0.00000 0.00001 0.00000 0.00001 -3.13945 D124 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001831 0.000006 NO RMS Displacement 0.000311 0.000004 NO Predicted change in Energy=-1.459363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752270 -1.717334 2.594771 2 9 0 -3.549119 -0.961477 1.776599 3 9 0 -6.994011 -0.947380 -1.386138 4 8 0 -0.814702 0.225051 -1.275993 5 7 0 -2.101900 2.015380 0.698811 6 7 0 1.550886 -1.060861 0.252289 7 7 0 -1.836661 2.723381 -0.423242 8 7 0 -3.641872 3.569368 0.632408 9 7 0 8.616079 1.014748 -1.665782 10 6 0 -1.510461 -0.227487 -0.142437 11 6 0 -0.881070 -1.589859 0.279132 12 6 0 -1.350740 0.812443 0.994255 13 6 0 -2.997636 -0.431925 -0.467541 14 6 0 -0.814505 -2.562895 -0.902381 15 6 0 0.484284 -1.420910 0.894280 16 6 0 -3.942853 -0.784920 0.493453 17 6 0 -3.470254 -0.263636 -1.768943 18 6 0 2.651556 -0.991107 1.079611 19 6 0 -5.287147 -0.963683 0.218823 20 6 0 -4.810498 -0.433539 -2.097718 21 6 0 -3.185137 2.526209 1.303604 22 6 0 2.407063 -1.310153 2.386609 23 6 0 -5.697875 -0.780498 -1.092367 24 6 0 3.945269 -0.575454 0.504121 25 6 0 -2.786776 3.642790 -0.415948 26 6 0 5.143689 -0.716700 1.213826 27 6 0 3.978046 -0.024040 -0.782116 28 6 0 6.346531 -0.307497 0.661118 29 6 0 5.176127 0.386579 -1.345164 30 6 0 6.366379 0.248026 -0.623215 31 6 0 7.610703 0.672068 -1.200485 32 1 0 -1.537814 -2.008120 1.047453 33 1 0 -0.294241 1.072337 1.085186 34 1 0 -1.710035 0.424287 1.946374 35 1 0 -0.148843 -2.172594 -1.672785 36 1 0 -1.807646 -2.710316 -1.333365 37 1 0 -0.435252 -3.531214 -0.567425 38 1 0 -0.997443 1.175244 -1.371623 39 1 0 -2.754154 0.000948 -2.537196 40 1 0 -5.985276 -1.233926 1.000586 41 1 0 -5.165937 -0.300552 -3.112141 42 1 0 -3.592677 2.113948 2.215302 43 1 0 3.090689 -1.316043 3.222406 44 1 0 -2.857491 4.391162 -1.191762 45 1 0 5.146097 -1.161702 2.202868 46 1 0 3.050004 0.078550 -1.332100 47 1 0 7.271165 -0.421313 1.215437 48 1 0 5.194788 0.815435 -2.340680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443273 0.000000 3 F 8.743302 4.676578 0.000000 4 O 4.605548 4.266521 6.290515 0.000000 5 N 5.066962 3.481056 6.087505 2.960069 0.000000 6 N 2.560462 5.323857 8.701298 3.096001 4.796403 7 N 5.960782 4.620605 6.403118 2.830766 1.353005 8 N 7.149027 4.674007 5.975984 4.776960 2.188791 9 N 9.351795 12.796386 15.735407 9.471810 11.021235 10 C 3.851221 2.894403 5.668717 1.404927 2.467377 11 C 2.836588 3.123421 6.368198 2.390965 3.829400 12 C 3.658426 2.931165 6.372578 2.405492 1.448649 13 C 5.009174 2.370806 4.132859 2.418763 2.855175 14 C 3.924261 4.149649 6.405482 2.812869 5.018148 15 C 1.746812 4.154263 7.832587 3.017721 4.305188 16 C 5.227726 1.353759 3.587313 3.733136 3.357523 17 C 6.243793 3.614425 3.609835 2.744771 3.627137 18 C 2.535824 6.239795 9.955842 4.363811 5.637314 19 C 6.533581 2.333969 2.342979 4.863160 4.387597 20 C 7.389991 4.108543 2.353319 4.132234 4.599379 21 C 5.931100 3.538384 5.814469 4.191492 1.341686 22 C 1.716819 5.997482 10.136341 5.113831 5.851374 23 C 7.488459 3.588993 1.339447 4.989010 4.894517 24 C 3.983710 7.611444 11.107622 5.144603 6.581685 25 C 7.093674 5.156327 6.301727 4.038526 2.088111 26 C 4.710927 8.714445 12.415184 6.525988 7.760674 27 C 4.967519 8.005250 11.027395 4.824562 6.581651 28 C 6.084604 9.979774 13.511875 7.437692 8.762029 29 C 6.286498 9.364432 12.243095 5.993406 7.733079 30 C 6.762861 10.273223 13.435440 7.210726 8.751173 31 C 8.194590 11.665039 14.695398 8.437593 9.987315 32 H 2.779070 2.381694 6.067752 3.302778 4.077781 33 H 3.340105 3.899831 7.421160 2.562019 2.075149 34 H 3.327147 2.308982 6.395898 3.350368 2.059502 35 H 4.385350 4.992687 6.959859 2.519824 5.194038 36 H 4.792644 3.970270 5.478057 3.099291 5.152526 37 H 3.834038 4.668422 7.096746 3.841299 5.928387 38 H 5.211600 4.581258 6.361177 0.972320 2.492459 39 H 6.448611 4.490775 4.494513 2.324291 3.867184 40 H 6.940435 2.571242 2.606934 5.834917 5.072442 41 H 8.342739 5.191406 2.596022 4.751941 5.410658 42 H 5.805281 3.106863 5.823330 4.845020 2.128821 43 H 2.454214 6.804641 11.093952 6.153263 6.665575 44 H 8.042508 6.159566 6.756375 4.640750 3.128822 45 H 4.446125 8.707960 12.661323 7.039650 8.055401 46 H 4.891328 7.368452 10.096419 3.867889 5.866687 47 H 6.788094 10.848282 14.510002 8.485650 9.698387 48 H 7.107007 9.826765 12.352549 6.131564 7.995000 6 7 8 9 10 6 N 0.000000 7 N 5.123700 0.000000 8 N 6.967658 2.255855 0.000000 9 N 7.609474 10.664103 12.730480 0.000000 10 C 3.197212 2.982093 4.422602 10.315548 0.000000 11 C 2.488969 4.473312 5.862121 10.038052 1.558817 12 C 3.532594 2.428395 3.602895 10.317665 1.548881 13 C 4.647878 3.362408 4.199438 11.764651 1.535962 14 C 3.030585 5.405469 6.924900 10.115247 2.552646 15 C 1.295928 4.929280 6.480480 8.866365 2.545201 16 C 5.505949 4.193394 4.366890 12.869649 2.575193 17 C 5.471087 3.660848 4.526352 12.154190 2.547080 18 C 1.378695 6.016650 7.784932 6.865578 4.404418 19 C 6.838806 5.090437 4.840097 14.169178 3.864693 20 C 6.810527 4.649055 4.984229 13.511368 3.841331 21 C 6.033427 2.199832 1.321852 12.262563 3.532479 22 C 2.313116 6.494140 7.967218 7.770387 4.786986 23 C 7.377753 5.256793 5.111099 14.437485 4.329275 24 C 2.456036 6.721089 8.646429 5.390147 5.504917 25 C 6.433210 1.322151 1.354855 11.768338 4.084462 26 C 3.735135 7.952322 9.792574 4.831929 6.808560 27 C 2.834801 6.441113 8.542636 4.834386 5.529402 28 C 4.871643 8.793559 10.714435 3.509080 7.898381 29 C 4.217738 7.449146 9.581130 3.511504 6.821590 30 C 5.066425 8.570719 10.619463 2.595372 7.905812 31 C 6.467996 9.698694 11.763260 1.159617 9.226283 32 H 3.327109 4.963805 5.975592 10.936220 2.141785 33 H 2.940875 2.716682 4.200810 9.325500 2.162358 34 H 3.963483 3.304081 3.917913 10.955590 2.197219 35 H 2.798381 5.327350 7.105301 9.326471 2.824785 36 H 4.063833 5.509467 6.831038 11.074323 2.769670 37 H 3.274037 6.411294 7.882911 10.188167 3.500186 38 H 3.759154 2.000110 4.091574 9.619360 1.934357 39 H 5.238515 3.566824 4.854694 11.448552 2.708104 40 H 7.575199 5.907501 5.357120 15.012182 4.726880 41 H 7.550707 5.240079 5.596490 13.919983 4.710306 42 H 6.355240 3.227525 2.150865 12.857868 3.921336 43 H 3.355251 7.340741 8.712217 7.736724 5.803249 44 H 7.158465 2.101002 2.148998 11.969447 4.924174 45 H 4.091511 8.411256 10.103354 5.634195 7.119197 46 H 2.460873 5.630333 7.799122 5.654113 4.723007 47 H 5.835946 9.773784 11.634425 3.488909 8.888101 48 H 4.849948 7.533796 9.721623 3.492914 7.133044 11 12 13 14 15 11 C 0.000000 12 C 2.550107 0.000000 13 C 2.525506 2.529341 0.000000 14 C 1.532058 3.908668 3.081587 0.000000 15 C 1.507031 2.892261 3.867352 2.493787 0.000000 16 C 3.173071 3.085680 1.393395 3.859547 4.490511 17 C 3.557717 3.644935 1.394753 3.618083 4.906160 18 C 3.671337 4.390723 5.883853 4.290966 2.217238 19 C 4.450758 4.387621 2.448616 4.880482 5.828783 20 C 4.735704 4.804445 2.438021 4.683049 6.161304 21 C 4.827036 2.529367 3.452921 6.032018 5.404807 22 C 3.915548 4.534881 6.174806 4.771302 2.436471 23 C 5.073232 5.078290 2.793421 5.201955 6.525027 24 C 4.936921 5.496745 7.012037 5.346366 3.584054 25 C 5.612082 3.473001 4.080494 6.529701 6.169083 26 C 6.159040 6.675635 8.318009 6.586870 4.723143 27 C 5.214311 5.679011 6.994675 5.424832 4.119215 28 C 7.350413 7.785450 9.412907 7.668884 5.971599 29 C 6.575278 6.946527 8.261391 6.692020 5.504137 30 C 7.531106 7.904979 9.389960 7.716496 6.299776 31 C 8.911553 9.227353 10.690784 9.029839 7.717153 32 H 1.093880 2.827261 2.628817 2.152395 2.111198 33 H 2.842777 1.091789 3.461518 4.175645 2.618936 34 H 2.742930 1.089169 2.866706 4.223818 3.053963 35 H 2.164651 4.179486 3.549389 1.090396 2.748764 36 H 2.171201 4.246929 2.712341 1.092615 3.446435 37 H 2.164318 4.705775 4.022608 1.092552 2.726814 38 H 3.222472 2.419467 2.720502 3.771915 3.750979 39 H 3.737755 3.885774 2.128411 3.606681 4.927899 40 H 5.167215 5.066221 3.424119 5.667831 6.473134 41 H 5.614546 5.714628 3.422382 5.379237 7.016524 42 H 4.981943 2.865511 3.746090 6.269853 5.555352 43 H 4.951031 5.405683 7.173917 5.815415 3.496358 44 H 6.468568 4.456029 4.879171 7.253719 7.021340 45 H 6.341200 6.896875 8.601397 6.865470 4.848927 46 H 4.564317 5.031608 6.130416 4.700673 3.713229 47 H 8.288612 8.712538 10.405806 8.628417 6.867612 48 H 7.040234 7.346137 8.495903 7.042260 6.136371 16 17 18 19 20 16 C 0.000000 17 C 2.369287 0.000000 18 C 6.623618 6.791173 0.000000 19 C 1.383656 2.782513 7.985281 0.000000 20 C 2.755076 1.390400 8.129486 2.423760 0.000000 21 C 3.491999 4.159936 6.818259 4.215986 4.792796 22 C 6.646905 7.273697 1.367410 8.001263 8.542296 23 C 2.365364 2.384784 8.629880 1.386173 1.385117 24 C 7.890910 7.762348 1.475686 9.244979 9.135271 25 C 4.665634 4.190215 7.299667 5.279620 4.851830 26 C 9.115308 9.127003 2.510785 10.481096 10.494396 27 C 8.058949 7.517208 2.482100 9.366356 8.895898 28 C 10.301819 10.113179 3.780912 11.660560 11.493753 29 C 9.375965 8.681145 3.761783 10.665335 10.048463 30 C 10.420853 9.916342 4.270243 11.746571 11.294302 31 C 11.767621 11.134913 5.705973 13.078404 12.502544 32 H 2.754514 3.835315 4.311168 3.979319 4.804360 33 H 4.136656 4.474141 3.596603 5.461233 5.726702 34 H 2.925515 4.168356 4.666701 4.207924 5.167535 35 H 4.583965 3.832119 4.100467 5.607300 4.993587 36 H 3.406394 2.990023 5.353747 4.191294 3.845136 37 H 4.579395 4.618652 4.323570 5.545384 5.574959 38 H 3.999524 2.888431 4.900695 5.050355 4.201759 39 H 3.348944 1.083059 6.579298 3.865515 2.147200 40 H 2.151809 3.864853 8.640606 1.082390 3.408843 41 H 3.838079 2.163535 8.897238 3.398493 1.083086 42 H 3.389812 4.641347 7.065523 4.040912 5.155087 43 H 7.563068 8.310662 2.211333 8.906953 9.566153 44 H 5.550656 4.730302 8.029791 6.047094 5.283249 45 H 9.255975 9.530126 2.741084 10.622063 10.870098 46 H 7.278617 6.543828 2.668196 8.543986 7.914284 47 H 11.243116 11.149415 4.656598 12.609465 12.527718 48 H 9.699996 8.750670 4.629256 10.935596 10.085866 21 22 23 24 25 21 C 0.000000 22 C 6.867552 0.000000 23 C 4.794668 8.835940 0.000000 24 C 7.816788 2.539610 9.776556 0.000000 25 C 2.088613 7.704669 5.338307 7.997534 0.000000 26 C 8.938336 3.035906 11.084318 1.399943 9.195302 27 C 7.884490 3.763362 9.710403 1.399835 7.703411 28 C 9.964706 4.416112 12.180564 2.421261 10.009102 29 C 9.027997 4.946994 10.939374 2.420822 8.652987 30 C 10.006707 5.211827 12.117103 2.794777 9.764610 31 C 11.236478 6.623769 13.388050 4.230532 10.841967 32 H 4.831089 4.224044 4.836527 5.693149 5.969442 33 H 3.243258 3.829753 6.113427 4.585445 3.882443 34 H 2.647103 4.489163 5.156387 5.921322 4.135057 35 H 6.336933 4.873924 5.750354 4.904236 6.508227 36 H 6.022647 5.793309 4.349271 6.405468 6.493251 37 H 6.910498 4.662423 5.961308 5.392003 7.551089 38 H 3.710518 5.647315 5.098722 5.569000 3.194340 39 H 4.616755 7.252655 3.371006 7.379981 4.214709 40 H 4.698001 8.506364 2.160706 9.964728 6.001611 41 H 5.604725 9.413069 2.143080 9.806478 5.336648 42 H 1.080390 6.910188 4.873433 8.184233 3.148065 43 H 7.604649 1.079785 9.805250 2.944121 8.507188 44 H 3.132451 8.545482 5.901163 8.591906 1.080253 45 H 9.155261 2.749200 11.340000 2.161345 9.637002 46 H 7.198260 4.021276 8.793226 2.144978 6.900082 47 H 10.864157 5.081453 13.177669 3.404601 10.969983 48 H 9.296810 5.885303 11.079503 3.404227 8.683540 26 27 28 29 30 26 C 0.000000 27 C 2.412941 0.000000 28 C 1.385555 2.788009 0.000000 29 C 2.786881 1.386012 2.424202 0.000000 30 C 2.408399 2.409025 1.399468 1.398966 0.000000 31 C 3.720717 3.722337 2.454230 2.455523 1.435756 32 H 6.807197 6.140734 8.074916 7.519056 8.387943 33 H 5.726106 4.789708 6.795854 6.025098 6.925459 34 H 6.986560 6.324550 8.191194 7.632489 8.477165 35 H 6.201858 4.737171 7.149515 5.917095 7.029162 36 H 7.667056 6.402670 8.731672 7.639632 8.721856 37 H 6.497610 5.641238 7.608827 6.887783 7.781257 38 H 6.926579 5.151824 7.763022 6.223798 7.459605 39 H 8.772748 6.957259 9.651260 8.028637 9.322472 40 H 11.143019 10.193608 12.371216 11.519788 12.545768 41 H 11.188188 9.440228 12.115050 10.514402 11.810588 42 H 9.237945 8.418513 10.347306 9.620429 10.522435 43 H 2.934010 4.300334 4.263551 5.301950 5.288219 44 H 9.792649 8.147784 10.498789 8.977708 10.127615 45 H 1.084544 3.401286 2.132534 3.871254 3.385730 46 H 3.390822 1.083637 3.871568 2.148361 3.395524 47 H 2.147885 3.872037 1.084053 3.405665 2.155759 48 H 3.870990 2.148092 3.405625 1.084120 2.155055 31 32 33 34 35 31 C 0.000000 32 H 9.794488 0.000000 33 H 8.238486 3.322215 0.000000 34 H 9.840746 2.598908 1.779350 0.000000 35 H 8.278027 3.058756 4.261118 4.720109 0.000000 36 H 10.008170 2.496835 4.737958 4.537836 1.776507 37 H 9.099766 2.478566 4.893229 4.856979 1.774739 38 H 8.624537 4.034568 2.557536 3.475748 3.466820 39 H 10.472223 4.285504 4.507848 4.622965 3.501305 40 H 13.904250 4.514587 6.141163 4.682080 6.487832 41 H 12.955421 5.777655 6.575393 6.169054 5.545045 42 H 11.800947 4.751608 3.638928 2.543937 6.734364 43 H 6.629108 5.160662 4.661526 5.263455 5.932212 44 H 11.109222 6.906985 4.771723 5.186583 7.116955 45 H 4.584737 6.835647 5.986436 7.041853 6.639199 46 H 4.601039 5.573557 4.244392 5.790155 3.926365 47 H 2.673472 8.952334 7.712544 9.050484 8.152627 48 H 2.675303 8.048592 6.475492 8.136855 6.158636 36 37 38 39 40 36 H 0.000000 37 H 1.773133 0.000000 38 H 3.969316 4.807654 0.000000 39 H 3.113846 4.661917 2.413207 0.000000 40 H 5.007959 6.207975 6.025774 4.947824 0.000000 41 H 4.499903 6.268344 4.752233 2.497631 4.296164 42 H 6.249232 7.041361 4.525752 5.268219 4.290492 43 H 6.833208 5.630459 6.635091 8.310817 9.344323 44 H 7.180056 8.307892 3.719443 4.592913 6.799341 45 H 7.953470 6.666376 7.482070 9.286222 11.196346 46 H 5.601298 5.075641 4.193582 5.928451 9.423391 47 H 9.703645 8.499350 8.809753 10.712963 13.283062 48 H 7.904409 7.330426 6.277918 7.992977 11.847268 41 42 43 44 45 41 H 0.000000 42 H 6.056947 0.000000 43 H 10.456079 7.579346 0.000000 44 H 5.570364 4.163446 9.350824 0.000000 45 H 11.633096 9.332535 2.299561 10.315775 0.000000 46 H 8.415102 7.800777 4.763409 7.315519 4.292764 47 H 13.169055 11.200462 4.722800 11.469271 2.457460 48 H 10.449172 9.983118 6.318097 8.885101 4.955327 46 47 48 46 H 0.000000 47 H 4.955603 0.000000 48 H 2.482001 4.299634 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832790 0.0629032 0.0598317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6315367585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5893666824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000024 0.000026 -0.000006 Rot= 1.000000 0.000014 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3415 3125. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1332 232. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757855 A.U. after 6 cycles NFock= 6 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 -0.000001441 -0.000002845 -0.000006051 2 9 0.000001132 -0.000001329 0.000001773 3 9 -0.000009859 0.000000567 -0.000002914 4 8 -0.000000737 -0.000002894 -0.000002336 5 7 -0.000008978 0.000011482 0.000012940 6 7 -0.000002335 -0.000002062 0.000006237 7 7 -0.000000463 0.000003024 -0.000000174 8 7 0.000001796 -0.000004591 -0.000000986 9 7 -0.000006216 0.000003955 0.000013428 10 6 0.000000899 -0.000004293 0.000001782 11 6 0.000004031 0.000008226 -0.000004279 12 6 -0.000001757 -0.000007845 -0.000009012 13 6 -0.000003804 -0.000001212 0.000001921 14 6 -0.000002002 0.000004497 0.000000528 15 6 -0.000001432 0.000000607 -0.000000850 16 6 0.000009415 -0.000000503 -0.000002733 17 6 0.000004614 0.000003146 0.000003345 18 6 0.000004912 -0.000001365 -0.000000078 19 6 -0.000013558 0.000000953 -0.000009369 20 6 -0.000006386 -0.000001731 -0.000000273 21 6 0.000004271 -0.000006435 -0.000003426 22 6 0.000000075 0.000002635 -0.000002586 23 6 0.000016218 0.000001460 0.000007345 24 6 0.000002476 -0.000002737 -0.000002892 25 6 0.000004292 -0.000000796 0.000005814 26 6 -0.000004561 0.000001039 -0.000008252 27 6 -0.000000826 -0.000001725 0.000010531 28 6 -0.000007619 0.000002801 -0.000009392 29 6 0.000005598 0.000001197 0.000002936 30 6 -0.000000185 0.000001665 0.000015969 31 6 0.000010613 -0.000004052 -0.000027148 32 1 0.000001291 -0.000006470 0.000001592 33 1 0.000001703 -0.000000569 -0.000000101 34 1 -0.000000536 0.000000840 0.000001184 35 1 -0.000000990 0.000000659 -0.000000058 36 1 -0.000002574 0.000000188 -0.000003384 37 1 0.000001208 -0.000001359 -0.000003985 38 1 0.000005661 0.000003570 0.000001649 39 1 -0.000001927 0.000001372 0.000000730 40 1 0.000002896 -0.000000549 -0.000000515 41 1 0.000000396 0.000002443 0.000001764 42 1 -0.000002036 0.000000598 0.000004745 43 1 0.000000433 -0.000001457 -0.000001257 44 1 -0.000001849 0.000001756 0.000003853 45 1 -0.000000661 -0.000004041 0.000003296 46 1 -0.000002519 0.000000620 -0.000002046 47 1 0.000000503 -0.000000458 -0.000000285 48 1 0.000000817 0.000002016 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027148 RMS 0.000005226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015509 RMS 0.000002850 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= -9.30D-09 DEPred=-1.46D-08 R= 6.37D-01 Trust test= 6.37D-01 RLast= 1.56D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00120 0.00329 0.00500 0.00637 0.00669 Eigenvalues --- 0.00862 0.01008 0.01268 0.01507 0.01648 Eigenvalues --- 0.01666 0.01767 0.01805 0.02000 0.02091 Eigenvalues --- 0.02099 0.02152 0.02159 0.02183 0.02189 Eigenvalues --- 0.02191 0.02203 0.02214 0.02216 0.02218 Eigenvalues --- 0.02244 0.02253 0.02278 0.02288 0.02297 Eigenvalues --- 0.02384 0.02482 0.02501 0.02522 0.02821 Eigenvalues --- 0.03043 0.03834 0.04870 0.04979 0.05215 Eigenvalues --- 0.05595 0.05632 0.05689 0.06016 0.06492 Eigenvalues --- 0.07360 0.07748 0.07925 0.09288 0.12649 Eigenvalues --- 0.14902 0.15546 0.15919 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16035 0.16089 0.16144 0.16325 0.17053 Eigenvalues --- 0.17611 0.18851 0.20821 0.21970 0.22277 Eigenvalues --- 0.22786 0.23201 0.23486 0.23887 0.24136 Eigenvalues --- 0.24449 0.24645 0.24810 0.24982 0.25003 Eigenvalues --- 0.25067 0.25243 0.25794 0.26051 0.27165 Eigenvalues --- 0.27283 0.28769 0.29045 0.29950 0.30413 Eigenvalues --- 0.31423 0.32671 0.32897 0.33951 0.34511 Eigenvalues --- 0.34585 0.34635 0.34718 0.34896 0.35164 Eigenvalues --- 0.35426 0.35484 0.35491 0.35582 0.35667 Eigenvalues --- 0.35674 0.35776 0.35973 0.36051 0.36257 Eigenvalues --- 0.36530 0.40156 0.40725 0.41982 0.42599 Eigenvalues --- 0.43097 0.44019 0.45026 0.45846 0.46518 Eigenvalues --- 0.46766 0.46893 0.47609 0.47727 0.47791 Eigenvalues --- 0.48320 0.49207 0.49578 0.50625 0.52524 Eigenvalues --- 0.53123 0.53416 0.55307 0.57103 0.61455 Eigenvalues --- 0.62205 0.65674 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.33118913D-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: 1.46639 -0.46639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019306 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30100 -0.00000 0.00003 0.00000 0.00003 3.30103 R2 3.24432 0.00000 -0.00001 0.00000 -0.00001 3.24431 R3 2.55823 0.00000 0.00001 0.00001 0.00002 2.55825 R4 2.53119 0.00001 -0.00001 0.00001 -0.00000 2.53119 R5 2.65493 0.00000 -0.00001 -0.00000 -0.00002 2.65491 R6 1.83742 0.00000 -0.00000 -0.00000 -0.00000 1.83741 R7 2.55681 0.00000 -0.00001 0.00000 -0.00001 2.55680 R8 2.73755 0.00001 -0.00000 0.00001 0.00000 2.73755 R9 2.53542 -0.00001 0.00000 -0.00000 -0.00000 2.53542 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00001 2.44894 R11 2.60536 -0.00000 0.00001 0.00001 0.00002 2.60537 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00001 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00001 0.00000 0.00001 2.56032 R15 2.19136 -0.00001 0.00000 -0.00000 0.00000 2.19136 R16 2.94574 -0.00000 0.00002 -0.00000 0.00002 2.94575 R17 2.92696 -0.00000 0.00000 0.00000 0.00000 2.92696 R18 2.90255 0.00000 0.00000 0.00000 0.00000 2.90255 R19 2.89517 -0.00000 -0.00001 -0.00000 -0.00002 2.89515 R20 2.84788 -0.00000 -0.00001 -0.00001 -0.00001 2.84786 R21 2.06713 0.00000 -0.00000 0.00000 -0.00000 2.06713 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00001 -0.00001 -0.00001 2.63312 R25 2.63570 -0.00000 0.00001 0.00000 0.00001 2.63571 R26 2.06055 -0.00000 0.00000 -0.00000 -0.00000 2.06055 R27 2.06474 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06462 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61473 0.00001 0.00000 0.00001 0.00001 2.61474 R30 2.62748 0.00000 -0.00001 0.00000 -0.00001 2.62747 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58403 -0.00000 -0.00001 -0.00001 -0.00001 2.58402 R33 2.78864 -0.00000 -0.00001 -0.00000 -0.00001 2.78863 R34 2.61949 -0.00001 -0.00000 -0.00001 -0.00001 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61749 -0.00000 0.00001 -0.00000 0.00001 2.61750 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04164 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64551 -0.00001 -0.00000 -0.00001 -0.00001 2.64550 R41 2.64531 -0.00001 -0.00000 -0.00001 -0.00001 2.64530 R42 2.04138 0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00001 0.00000 0.00001 2.61833 R44 2.04949 0.00000 -0.00000 0.00001 0.00000 2.04950 R45 2.61918 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04778 0.00000 0.00000 0.00000 0.00001 2.04778 R47 2.64461 -0.00001 -0.00001 -0.00001 -0.00001 2.64460 R48 2.04856 0.00000 -0.00000 0.00000 -0.00000 2.04856 R49 2.64366 -0.00000 0.00001 -0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71319 0.00001 -0.00000 0.00001 0.00001 2.71319 A1 1.56039 0.00000 -0.00001 0.00000 -0.00001 1.56038 A2 1.87660 0.00001 0.00001 0.00002 0.00004 1.87663 A3 2.09671 -0.00000 -0.00000 -0.00001 -0.00001 2.09670 A4 1.91014 0.00000 0.00000 0.00001 0.00001 1.91015 A5 2.26903 0.00000 0.00001 0.00000 0.00002 2.26905 A6 1.95396 0.00000 -0.00000 0.00001 0.00000 1.95396 A7 1.79101 -0.00000 0.00001 -0.00000 0.00000 1.79101 A8 1.79014 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87524 -0.00000 0.00000 -0.00002 -0.00001 1.87523 A10 1.90159 0.00000 0.00000 0.00001 0.00002 1.90160 A11 1.93007 0.00000 -0.00001 0.00002 0.00001 1.93008 A12 1.92483 0.00000 0.00000 -0.00000 -0.00000 1.92483 A13 1.90906 0.00000 0.00000 -0.00000 0.00000 1.90906 A14 1.92255 -0.00000 0.00000 -0.00001 -0.00001 1.92254 A15 1.94342 -0.00001 0.00000 -0.00001 -0.00001 1.94341 A16 1.95866 -0.00000 -0.00002 -0.00001 -0.00002 1.95864 A17 1.85638 0.00000 -0.00001 0.00002 0.00001 1.85639 A18 1.92477 0.00001 0.00000 0.00002 0.00002 1.92479 A19 1.90171 -0.00000 0.00001 -0.00001 0.00000 1.90171 A20 1.87560 -0.00000 0.00002 -0.00001 0.00001 1.87560 A21 1.93305 0.00001 -0.00000 0.00002 0.00002 1.93307 A22 1.89767 -0.00000 -0.00001 -0.00001 -0.00002 1.89765 A23 1.87881 -0.00000 0.00002 -0.00001 0.00000 1.87881 A24 1.89730 -0.00000 0.00001 0.00001 0.00001 1.89731 A25 1.94792 -0.00000 -0.00000 -0.00001 -0.00001 1.94791 A26 1.90842 0.00000 -0.00001 -0.00000 -0.00001 1.90841 A27 2.14665 -0.00000 0.00002 0.00000 0.00002 2.14667 A28 2.10543 0.00000 -0.00001 0.00000 -0.00001 2.10542 A29 2.03110 -0.00000 -0.00001 -0.00000 -0.00001 2.03109 A30 1.92204 -0.00000 0.00000 -0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00001 1.92880 A32 1.91936 0.00000 -0.00000 0.00001 0.00001 1.91937 A33 1.90128 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89858 -0.00000 -0.00000 -0.00001 -0.00001 1.89856 A35 1.89323 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98574 -0.00000 -0.00000 -0.00001 -0.00001 1.98573 A37 2.11452 -0.00000 -0.00000 -0.00000 -0.00000 2.11452 A38 2.18291 0.00000 0.00000 0.00001 0.00001 2.18292 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04188 0.00000 -0.00001 -0.00000 -0.00002 2.04186 A41 2.15904 -0.00000 0.00001 0.00000 0.00002 2.15906 A42 2.13237 -0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00001 2.05703 A44 2.09376 -0.00000 -0.00001 -0.00000 -0.00001 2.09376 A45 2.00316 -0.00000 0.00000 -0.00001 -0.00000 2.00315 A46 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A47 2.20834 0.00000 -0.00000 0.00000 -0.00000 2.20834 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00001 2.04715 A49 2.11244 -0.00000 0.00000 -0.00001 -0.00001 2.11243 A50 2.12359 0.00000 0.00000 0.00001 0.00001 2.12360 A51 2.06749 0.00000 0.00001 0.00000 0.00001 2.06750 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00001 -0.00000 -0.00001 2.09476 A54 1.92895 -0.00000 -0.00000 -0.00001 -0.00001 1.92894 A55 2.14083 0.00000 -0.00003 0.00000 -0.00002 2.14080 A56 2.21340 -0.00000 0.00003 0.00000 0.00003 2.21343 A57 1.92151 -0.00000 0.00001 0.00000 0.00001 1.92152 A58 2.11191 0.00000 0.00000 0.00000 0.00000 2.11192 A59 2.24967 -0.00000 -0.00001 -0.00000 -0.00001 2.24965 A60 2.06885 0.00000 0.00001 0.00000 0.00001 2.06886 A61 2.08513 -0.00000 -0.00000 -0.00000 -0.00001 2.08512 A62 2.12921 0.00000 -0.00001 -0.00000 -0.00001 2.12920 A63 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A64 2.08267 0.00000 -0.00000 0.00000 -0.00000 2.08267 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A66 2.00438 -0.00000 -0.00001 0.00000 -0.00001 2.00438 A67 2.12331 0.00000 0.00000 0.00001 0.00001 2.12332 A68 2.15548 -0.00000 0.00000 -0.00001 -0.00001 2.15548 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10088 -0.00000 -0.00000 -0.00000 -0.00001 2.10088 A71 2.07491 0.00000 0.00001 0.00000 0.00001 2.07492 A72 2.10623 0.00000 0.00000 0.00000 0.00001 2.10623 A73 2.07555 0.00000 -0.00000 0.00000 -0.00000 2.07554 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08936 0.00000 -0.00000 0.00001 0.00000 2.08936 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A78 2.09032 0.00000 -0.00001 0.00000 -0.00000 2.09031 A79 2.10030 0.00000 0.00001 0.00000 0.00001 2.10031 A80 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A81 2.09538 -0.00001 0.00001 -0.00001 -0.00000 2.09538 A82 2.09268 0.00001 -0.00001 0.00001 0.00001 2.09269 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A84 3.14081 -0.00002 0.00020 -0.00047 -0.00027 3.14054 A85 3.14106 -0.00001 0.00012 -0.00053 -0.00041 3.14064 D1 0.00687 0.00000 -0.00003 0.00002 -0.00001 0.00686 D2 -3.13967 0.00000 0.00000 0.00004 0.00004 -3.13963 D3 -0.00580 -0.00000 0.00003 -0.00004 -0.00001 -0.00581 D4 3.12246 -0.00000 -0.00000 -0.00001 -0.00001 3.12245 D5 -2.83137 0.00000 0.00009 0.00017 0.00025 -2.83112 D6 -0.74603 0.00000 0.00009 0.00016 0.00025 -0.74578 D7 1.36941 0.00000 0.00009 0.00017 0.00026 1.36967 D8 3.03600 0.00000 0.00004 -0.00001 0.00003 3.03603 D9 0.01140 0.00000 -0.00005 -0.00001 -0.00006 0.01134 D10 -1.03200 -0.00000 -0.00004 -0.00014 -0.00018 -1.03218 D11 1.05164 0.00000 -0.00004 -0.00012 -0.00016 1.05148 D12 3.11728 -0.00000 -0.00004 -0.00014 -0.00018 3.11710 D13 1.96540 -0.00000 0.00007 -0.00015 -0.00008 1.96532 D14 -2.23415 -0.00000 0.00007 -0.00013 -0.00006 -2.23421 D15 -0.16851 -0.00000 0.00007 -0.00015 -0.00008 -0.16859 D16 -0.01770 0.00000 0.00005 0.00003 0.00008 -0.01762 D17 3.12855 0.00000 -0.00001 0.00001 0.00000 3.12855 D18 -3.02711 0.00000 -0.00006 0.00004 -0.00002 -3.02713 D19 0.11913 0.00000 -0.00011 0.00002 -0.00009 0.11904 D20 -0.00584 -0.00000 0.00002 0.00001 0.00003 -0.00581 D21 3.14092 -0.00000 -0.00001 -0.00001 -0.00003 3.14090 D22 0.00121 -0.00000 0.00000 -0.00004 -0.00004 0.00117 D23 -3.12670 -0.00000 0.00001 -0.00002 -0.00000 -3.12670 D24 -0.00178 -0.00000 0.00004 -0.00002 0.00002 -0.00176 D25 3.13412 0.00000 0.00001 0.00001 0.00002 3.13415 D26 0.01535 -0.00000 -0.00002 -0.00004 -0.00006 0.01529 D27 -3.13114 -0.00000 0.00004 -0.00002 0.00002 -3.13112 D28 -0.00837 0.00000 -0.00001 0.00004 0.00002 -0.00835 D29 3.13903 -0.00000 0.00001 0.00000 0.00002 3.13905 D30 -0.90577 -0.00000 0.00004 -0.00001 0.00003 -0.90574 D31 1.26151 0.00000 0.00002 0.00000 0.00003 1.26153 D32 -2.97533 -0.00000 0.00003 -0.00000 0.00003 -2.97530 D33 -2.97619 -0.00000 0.00003 -0.00001 0.00002 -2.97617 D34 -0.80891 0.00000 0.00002 -0.00000 0.00001 -0.80890 D35 1.23743 -0.00000 0.00002 -0.00000 0.00002 1.23745 D36 1.19003 0.00000 0.00002 0.00001 0.00003 1.19006 D37 -2.92588 0.00000 0.00001 0.00001 0.00003 -2.92585 D38 -0.87953 0.00000 0.00002 0.00001 0.00003 -0.87950 D39 1.23631 0.00000 -0.00003 -0.00003 -0.00006 1.23624 D40 -0.84756 0.00000 -0.00002 -0.00004 -0.00006 -0.84761 D41 -2.95385 0.00000 -0.00002 -0.00004 -0.00005 -2.95390 D42 -2.99264 0.00000 -0.00002 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0.00000 -0.00007 -0.00004 -0.00011 -3.12324 D61 1.05862 0.00000 -0.00008 -0.00003 -0.00011 1.05851 D62 -1.03108 0.00000 -0.00008 -0.00004 -0.00012 -1.03119 D63 1.92915 0.00000 -0.00008 -0.00006 -0.00014 1.92902 D64 -1.21797 0.00000 -0.00004 -0.00004 -0.00008 -1.21805 D65 -2.17643 -0.00000 -0.00009 -0.00007 -0.00016 -2.17659 D66 0.95963 -0.00000 -0.00005 -0.00005 -0.00010 0.95953 D67 -0.10568 -0.00000 -0.00006 -0.00008 -0.00014 -0.10582 D68 3.03038 -0.00000 -0.00003 -0.00005 -0.00008 3.03029 D69 -0.00164 -0.00000 0.00002 0.00001 0.00003 -0.00161 D70 3.13343 -0.00000 0.00002 -0.00002 0.00000 3.13344 D71 -3.13984 0.00000 0.00001 0.00002 0.00003 -3.13981 D72 -0.00477 -0.00000 0.00001 -0.00001 0.00000 -0.00476 D73 -3.13554 0.00000 -0.00002 0.00000 -0.00001 -3.13555 D74 0.01404 0.00000 -0.00001 0.00001 -0.00001 0.01403 D75 0.00275 -0.00000 -0.00000 -0.00001 -0.00001 0.00274 D76 -3.13086 -0.00000 0.00000 -0.00001 -0.00001 -3.13087 D77 3.13828 -0.00000 -0.00001 -0.00001 -0.00002 3.13826 D78 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-0.00001 -0.00000 -0.00001 3.14059 D97 3.13988 -0.00000 0.00000 -0.00002 -0.00001 3.13986 D98 -0.00264 -0.00000 0.00001 -0.00001 0.00000 -0.00263 D99 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D100 3.13925 0.00000 0.00000 0.00001 0.00001 3.13927 D101 -3.12987 0.00000 0.00001 0.00001 0.00002 -3.12984 D102 0.02589 0.00000 0.00002 0.00002 0.00004 0.02593 D103 0.00994 -0.00000 0.00001 -0.00001 0.00001 0.00995 D104 -3.11748 -0.00000 0.00002 -0.00000 0.00002 -3.11746 D105 3.13171 -0.00000 -0.00001 -0.00001 -0.00002 3.13170 D106 -0.00844 -0.00000 -0.00001 -0.00002 -0.00003 -0.00846 D107 -0.00814 0.00000 -0.00001 0.00001 -0.00000 -0.00814 D108 3.13489 -0.00000 -0.00001 0.00000 -0.00001 3.13489 D109 -0.00496 -0.00000 -0.00001 -0.00000 -0.00001 -0.00497 D110 -3.13975 0.00000 0.00000 0.00000 0.00001 -3.13974 D111 3.12267 -0.00000 -0.00002 -0.00000 -0.00002 3.12265 D112 -0.01211 -0.00000 -0.00001 0.00000 -0.00001 -0.01212 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00001 -3.13864 D115 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D116 0.00150 0.00000 -0.00000 0.00000 -0.00000 0.00150 D117 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D118 -3.14039 0.00000 0.00000 0.00002 0.00003 -3.14037 D119 3.13288 0.00000 -0.00001 0.00001 -0.00000 3.13288 D120 -0.00558 0.00000 -0.00001 0.00002 0.00001 -0.00557 D121 0.00371 -0.00000 0.00000 -0.00001 -0.00001 0.00370 D122 -3.14102 -0.00000 0.00000 -0.00002 -0.00002 -3.14105 D123 -3.13945 -0.00000 0.00001 -0.00001 0.00000 -3.13944 D124 -0.00099 -0.00000 0.00000 -0.00002 -0.00001 -0.00100 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000907 0.000006 NO RMS Displacement 0.000193 0.000004 NO Predicted change in Energy=-9.140780D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752219 -1.717082 2.594829 2 9 0 -3.549133 -0.961553 1.776632 3 9 0 -6.994071 -0.947498 -1.386061 4 8 0 -0.814761 0.224960 -1.276025 5 7 0 -2.101861 2.015385 0.698749 6 7 0 1.550870 -1.060903 0.252267 7 7 0 -1.836406 2.723462 -0.423202 8 7 0 -3.641739 3.569454 0.632234 9 7 0 8.616177 1.014917 -1.665440 10 6 0 -1.510495 -0.227540 -0.142450 11 6 0 -0.881081 -1.589905 0.279136 12 6 0 -1.350768 0.812412 0.994222 13 6 0 -2.997678 -0.431996 -0.467513 14 6 0 -0.814509 -2.562934 -0.902371 15 6 0 0.484262 -1.420895 0.894274 16 6 0 -3.942878 -0.785013 0.493478 17 6 0 -3.470329 -0.263697 -1.768908 18 6 0 2.651530 -0.991039 1.079607 19 6 0 -5.287182 -0.963795 0.218878 20 6 0 -4.810571 -0.433624 -2.097657 21 6 0 -3.185132 2.526249 1.303447 22 6 0 2.407005 -1.309898 2.386638 23 6 0 -5.697934 -0.780611 -1.092297 24 6 0 3.945246 -0.575436 0.504103 25 6 0 -2.786479 3.642909 -0.415996 26 6 0 5.143696 -0.716953 1.213691 27 6 0 3.977992 -0.023770 -0.782022 28 6 0 6.346547 -0.307762 0.660976 29 6 0 5.176075 0.386836 -1.345079 30 6 0 6.366364 0.248008 -0.623243 31 6 0 7.610698 0.672010 -1.200535 32 1 0 -1.537814 -2.008176 1.047461 33 1 0 -0.294265 1.072277 1.085190 34 1 0 -1.710100 0.424281 1.946337 35 1 0 -0.148945 -2.172571 -1.672827 36 1 0 -1.807667 -2.710459 -1.333286 37 1 0 -0.435128 -3.531217 -0.567451 38 1 0 -0.997297 1.175198 -1.371576 39 1 0 -2.754258 0.000912 -2.537177 40 1 0 -5.985284 -1.234050 1.000659 41 1 0 -5.166033 -0.300625 -3.112070 42 1 0 -3.592811 2.113920 2.215056 43 1 0 3.090618 -1.315650 3.222448 44 1 0 -2.857054 4.391335 -1.191770 45 1 0 5.146122 -1.162171 2.202637 46 1 0 3.049918 0.079024 -1.331920 47 1 0 7.271207 -0.421793 1.215204 48 1 0 5.194717 0.815884 -2.340510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443186 0.000000 3 F 8.743269 4.676582 0.000000 4 O 4.605482 4.266535 6.290520 0.000000 5 N 5.066774 3.481176 6.087596 2.960065 0.000000 6 N 2.560470 5.323869 8.701321 3.096019 4.796388 7 N 5.960530 4.620826 6.403479 2.830826 1.353001 8 N 7.148853 4.674210 5.976160 4.776913 2.188784 9 N 9.351767 12.796447 15.735596 9.471973 11.021192 10 C 3.851144 2.894424 5.668731 1.404919 2.467396 11 C 2.836596 3.123430 6.368219 2.390954 3.829425 12 C 3.658256 2.931198 6.372589 2.405500 1.448651 13 C 5.009103 2.370806 4.132871 2.418763 2.855229 14 C 3.924348 4.149655 6.405511 2.812823 5.018154 15 C 1.746829 4.154254 7.832592 3.017698 4.305146 16 C 5.227654 1.353767 3.587317 3.733136 3.357635 17 C 6.243752 3.614424 3.609836 2.744769 3.627155 18 C 2.535826 6.239786 9.955854 4.363809 5.637230 19 C 6.533525 2.333970 2.342982 4.863171 4.387718 20 C 7.389948 4.108534 2.353318 4.132229 4.599418 21 C 5.930957 3.538525 5.814497 4.191452 1.341685 22 C 1.716816 5.997418 10.136312 5.113773 5.851183 23 C 7.488415 3.588989 1.339447 4.989019 4.894608 24 C 3.983705 7.611447 11.107646 5.144624 6.581621 25 C 7.093444 5.156581 6.302118 4.038527 2.088107 26 C 4.710931 8.714471 12.415203 6.526033 7.760730 27 C 4.967498 8.005232 11.027433 4.824560 6.581446 28 C 6.084609 9.979810 13.511910 7.437748 8.762079 29 C 6.286481 9.364427 12.243144 5.993421 7.732901 30 C 6.762854 10.273243 13.435489 7.210771 8.751121 31 C 8.194588 11.665070 14.695458 8.437648 9.987278 32 H 2.779089 2.381703 6.067767 3.302771 4.077842 33 H 3.339860 3.899836 7.421184 2.562069 2.075137 34 H 3.327010 2.308977 6.395858 3.350371 2.059506 35 H 4.385482 4.992655 6.959798 2.519706 5.193961 36 H 4.792692 3.970259 5.478102 3.099327 5.152603 37 H 3.834174 4.668503 7.096862 3.841232 5.928411 38 H 5.211378 4.581352 6.361395 0.972318 2.492433 39 H 6.448594 4.490781 4.494504 2.324296 3.867162 40 H 6.940364 2.571230 2.606951 5.834922 5.072569 41 H 8.342707 5.191396 2.596011 4.751934 5.410675 42 H 5.805178 3.106873 5.823134 4.844933 2.128809 43 H 2.454213 6.804561 11.093910 6.153188 6.665334 44 H 8.042260 6.159853 6.756906 4.640769 3.128820 45 H 4.446135 8.707995 12.661323 7.039698 8.055544 46 H 4.891295 7.368403 10.096454 3.867837 5.866339 47 H 6.788103 10.848332 14.510035 8.485717 9.698503 48 H 7.106987 9.826751 12.352613 6.131569 7.994745 6 7 8 9 10 6 N 0.000000 7 N 5.123604 0.000000 8 N 6.967623 2.255853 0.000000 9 N 7.609547 10.663901 12.730336 0.000000 10 C 3.197226 2.982189 4.422612 10.315653 0.000000 11 C 2.488966 4.473372 5.862157 10.038147 1.558825 12 C 3.532607 2.428384 3.602896 10.317694 1.548883 13 C 4.647892 3.362652 4.199507 11.764788 1.535963 14 C 3.030562 5.405539 6.924913 10.115391 2.552634 15 C 1.295924 4.929193 6.480442 8.866418 2.545182 16 C 5.505957 4.193676 4.367072 12.869753 2.575202 17 C 5.471117 3.661112 4.526356 12.154390 2.547080 18 C 1.378704 6.016438 7.784823 6.865578 4.404408 19 C 6.838823 5.090775 4.840320 14.169311 3.864711 20 C 6.810548 4.649370 4.984286 13.511575 3.841329 21 C 6.033436 2.199835 1.321852 12.262517 3.532475 22 C 2.313116 6.493822 7.967014 7.770323 4.786919 23 C 7.377776 5.257149 5.111263 14.437666 4.329289 24 C 2.456041 6.720872 8.646321 5.390152 5.504923 25 C 6.433119 1.322147 1.354862 11.768093 4.084524 26 C 3.735109 7.952214 9.792611 4.831862 6.808591 27 C 2.834840 6.440749 8.542345 4.834466 5.529382 28 C 4.871631 8.793434 10.714452 3.508976 7.898420 29 C 4.217770 7.448797 9.580849 3.511612 6.821584 30 C 5.066434 8.570492 10.619339 2.595377 7.905835 31 C 6.468009 9.698478 11.763144 1.159617 9.226316 32 H 3.327105 4.963910 5.975689 10.936291 2.141798 33 H 2.940874 2.716589 4.200790 9.325515 2.162370 34 H 3.963530 3.304073 3.917934 10.955628 2.197213 35 H 2.798421 5.327309 7.105193 9.326709 2.824716 36 H 4.063838 5.509679 6.831133 11.074533 2.769708 37 H 3.273923 6.411348 7.882963 10.188181 3.500188 38 H 3.759013 2.000159 4.091550 9.619300 1.934373 39 H 5.238566 3.567018 4.854614 11.448796 2.708109 40 H 7.575202 5.907831 5.357386 15.012282 4.726891 41 H 7.550734 5.240375 5.596498 13.920227 4.710302 42 H 6.355273 3.227522 2.150882 12.857894 3.921264 43 H 3.355248 7.340351 8.711950 7.736588 5.803168 44 H 7.158348 2.101005 2.149001 11.969111 4.924256 45 H 4.091459 8.411235 10.103511 5.634094 7.119236 46 H 2.460940 5.629830 7.798671 5.654235 4.722943 47 H 5.835921 9.773721 11.634530 3.488723 8.888153 48 H 4.849994 7.533367 9.721229 3.493097 7.133027 11 12 13 14 15 11 C 0.000000 12 C 2.550114 0.000000 13 C 2.525514 2.529335 0.000000 14 C 1.532050 3.908657 3.081594 0.000000 15 C 1.507024 2.892229 3.867337 2.493791 0.000000 16 C 3.173073 3.085700 1.393387 3.859545 4.490496 17 C 3.557740 3.644919 1.394758 3.618115 4.906163 18 C 3.671340 4.390685 5.883848 4.290981 2.217245 19 C 4.450772 4.387645 2.448627 4.880497 5.828780 20 C 4.735718 4.804431 2.438022 4.683074 6.161300 21 C 4.827068 2.529377 3.452920 6.032020 5.404796 22 C 3.915543 4.534742 6.174746 4.771356 2.436475 23 C 5.073249 5.078301 2.793433 5.201979 6.525027 24 C 4.936922 5.496736 7.012048 5.346362 3.584054 25 C 5.612138 3.472995 4.080700 6.529756 6.169009 26 C 6.159009 6.675717 8.318030 6.586773 4.723123 27 C 5.214348 5.678902 6.994679 5.424934 4.119232 28 C 7.350395 7.785532 9.412941 7.668806 5.971589 29 C 6.575312 6.946448 8.261408 6.692103 5.504154 30 C 7.531114 7.904991 9.389992 7.716493 6.299780 31 C 8.911565 9.227380 10.690827 9.029833 7.717160 32 H 1.093879 2.827284 2.628820 2.152388 2.111198 33 H 2.842761 1.091790 3.461527 4.175621 2.618867 34 H 2.742950 1.089168 2.866661 4.223822 3.053971 35 H 2.164644 4.179433 3.549319 1.090395 2.748813 36 H 2.171199 4.246960 2.712394 1.092617 3.446438 37 H 2.164318 4.705776 4.022663 1.092553 2.726788 38 H 3.222446 2.419413 2.720649 3.771896 3.750840 39 H 3.737795 3.885756 2.128420 3.606733 4.927921 40 H 5.167215 5.066240 3.424122 5.667836 6.473118 41 H 5.614565 5.714607 3.422382 5.379273 7.016526 42 H 4.981926 2.865504 3.745938 6.269791 5.555350 43 H 4.951029 5.405511 7.173842 5.815485 3.496364 44 H 6.468637 4.456024 4.879431 7.253799 7.021253 45 H 6.341134 6.897015 8.601415 6.865299 4.848885 46 H 4.564382 5.031385 6.130396 4.700878 3.713258 47 H 8.288578 8.712667 10.405847 8.628292 6.867592 48 H 7.040291 7.346008 8.495920 7.042404 6.136399 16 17 18 19 20 16 C 0.000000 17 C 2.369275 0.000000 18 C 6.623610 6.791187 0.000000 19 C 1.383663 2.782515 7.985283 0.000000 20 C 2.755059 1.390396 8.129494 2.423753 0.000000 21 C 3.492089 4.159868 6.818214 4.216078 4.792745 22 C 6.646847 7.273662 1.367404 8.001218 8.542258 23 C 2.365360 2.384791 8.629890 1.386165 1.385122 24 C 7.890915 7.762378 1.475680 9.244994 9.135295 25 C 4.665929 4.190416 7.299469 5.279991 4.852119 26 C 9.115326 9.127035 2.510776 10.481117 10.494415 27 C 8.058943 7.517246 2.482091 9.366370 8.895938 28 C 10.301849 10.113225 3.780909 11.660595 11.493789 29 C 9.375971 8.681194 3.761778 10.665361 10.048514 30 C 10.420877 9.916397 4.270238 11.746607 11.294353 31 C 11.767655 11.134978 5.705973 13.078452 12.502607 32 H 2.754515 3.835330 4.311172 3.979327 4.804365 33 H 4.136669 4.474157 3.596528 5.461256 5.726716 34 H 2.925489 4.168305 4.666708 4.207896 5.167477 35 H 4.583898 3.832053 4.100557 5.607243 4.993514 36 H 3.406396 2.990126 5.353773 4.191309 3.845215 37 H 4.579466 4.618726 4.323512 5.545484 5.575044 38 H 3.999663 2.888629 4.900492 5.050540 4.201971 39 H 3.348935 1.083057 6.579334 3.865515 2.147190 40 H 2.151811 3.864853 8.640593 1.082389 3.408841 41 H 3.838062 2.163530 8.897254 3.398483 1.083086 42 H 3.389718 4.641124 7.065537 4.040786 5.154844 43 H 7.562996 8.310611 2.211320 8.906894 9.566100 44 H 5.551004 4.730593 8.029546 6.047551 5.283662 45 H 9.255992 9.530144 2.741071 10.622075 10.870099 46 H 7.278587 6.543854 2.668185 8.543985 7.914319 47 H 11.243154 11.149462 4.656592 12.609504 12.527752 48 H 9.700000 8.750728 4.629252 10.935627 10.085933 21 22 23 24 25 21 C 0.000000 22 C 6.867410 0.000000 23 C 4.794694 8.835903 0.000000 24 C 7.816757 2.539598 9.776580 0.000000 25 C 2.088621 7.704371 5.338678 7.997321 0.000000 26 C 8.938445 3.035930 11.084340 1.399938 9.195214 27 C 7.884296 3.763314 9.710439 1.399831 7.703023 28 C 9.964803 4.416127 12.180603 2.421261 10.008987 29 C 9.027822 4.946956 10.939420 2.420823 8.652600 30 C 10.006678 5.211812 12.117152 2.794778 9.764366 31 C 11.236462 6.623760 13.388111 4.230538 10.841726 32 H 4.831168 4.224049 4.836536 5.693148 5.969559 33 H 3.243267 3.829541 6.113451 4.585419 3.882375 34 H 2.647130 4.489075 5.156344 5.921352 4.135067 35 H 6.336841 4.874048 5.750291 4.904311 6.508151 36 H 6.022697 5.793346 4.349318 6.405492 6.493441 37 H 6.910548 4.662469 5.961411 5.391896 7.551150 38 H 3.710487 5.647048 5.098939 5.568808 3.194355 39 H 4.616641 7.252642 3.371007 7.380035 4.214806 40 H 4.698125 8.506304 2.160704 9.964726 6.001999 41 H 5.604639 9.413041 2.143079 9.806510 5.336905 42 H 1.080391 6.910120 4.873237 8.184271 3.148080 43 H 7.604458 1.079786 9.805200 2.944096 8.506812 44 H 3.132458 8.545138 5.901654 8.591629 1.080253 45 H 9.155478 2.749262 11.340006 2.161337 9.637022 46 H 7.197911 4.021208 8.793253 2.144973 6.899545 47 H 10.864335 5.081482 13.177706 3.404598 10.969944 48 H 9.296539 5.885254 11.079561 3.404228 8.683048 26 27 28 29 30 26 C 0.000000 27 C 2.412932 0.000000 28 C 1.385561 2.788001 0.000000 29 C 2.786880 1.386014 2.424196 0.000000 30 C 2.408400 2.409025 1.399461 1.398967 0.000000 31 C 3.720726 3.722340 2.454232 2.455525 1.435761 32 H 6.807164 6.140765 8.074895 7.519086 8.387948 33 H 5.726192 4.789569 6.795943 6.025003 6.925471 34 H 6.986681 6.324483 8.191312 7.632446 8.477210 35 H 6.201843 4.737350 7.149515 5.917248 7.029231 36 H 7.666982 6.402814 8.731623 7.639766 8.721896 37 H 6.497371 5.641263 7.608601 6.887775 7.781128 38 H 6.926445 5.151563 7.762892 6.223564 7.459437 39 H 8.772800 6.957324 9.651327 8.028712 9.322551 40 H 11.143024 10.193605 12.371235 11.519796 12.545787 41 H 11.188211 9.440284 12.115091 10.514470 11.810650 42 H 9.238135 8.418387 10.347490 9.620330 10.522487 43 H 2.934054 4.300252 4.263572 5.301876 5.288183 44 H 9.792490 8.147324 10.498593 8.977232 10.127282 45 H 1.084546 3.401276 2.132547 3.871255 3.385734 46 H 3.390814 1.083640 3.871563 2.148364 3.395526 47 H 2.147888 3.872028 1.084052 3.405658 2.155750 48 H 3.870986 2.148097 3.405614 1.084118 2.155051 31 32 33 34 35 31 C 0.000000 32 H 9.794496 0.000000 33 H 8.238518 3.322203 0.000000 34 H 9.840805 2.598943 1.779344 0.000000 35 H 8.278089 3.058750 4.261082 4.720084 0.000000 36 H 10.008212 2.496793 4.737985 4.537845 1.776505 37 H 9.099628 2.478611 4.893181 4.857020 1.774732 38 H 8.624386 4.034572 2.557449 3.475704 3.466701 39 H 10.472311 4.285534 4.507875 4.622922 3.501255 40 H 13.904281 4.514582 6.141172 4.682047 6.487774 41 H 12.955495 5.777664 6.575407 6.168991 5.544978 42 H 11.801016 4.751628 3.638959 2.543952 6.734230 43 H 6.629079 5.160673 4.661276 5.263336 5.932351 44 H 11.108883 6.907119 4.771643 5.186592 7.116891 45 H 4.584751 6.835580 5.986589 7.042038 6.639116 46 H 4.601044 5.573611 4.244117 5.789986 3.926655 47 H 2.673472 8.952297 7.712686 9.050651 8.152582 48 H 2.675295 8.048642 6.475344 8.136763 6.158846 36 37 38 39 40 36 H 0.000000 37 H 1.773135 0.000000 38 H 3.969445 4.807598 0.000000 39 H 3.113988 4.661987 2.413397 0.000000 40 H 5.007950 6.208073 6.025943 4.947822 0.000000 41 H 4.500000 6.268435 4.752445 2.497616 4.296160 42 H 6.249168 7.041369 4.525684 5.267987 4.290407 43 H 6.833256 5.630538 6.634790 8.310787 9.344250 44 H 7.180300 8.307968 3.719484 4.593093 6.799818 45 H 7.953309 6.666042 7.481971 9.286259 11.196344 46 H 5.601548 5.075805 4.193223 5.928508 9.423373 47 H 9.703543 8.499057 8.809653 10.713029 13.283085 48 H 7.904617 7.330496 6.277657 7.993063 11.847281 41 42 43 44 45 41 H 0.000000 42 H 6.056676 0.000000 43 H 10.456036 7.579249 0.000000 44 H 5.570765 4.163461 9.350390 0.000000 45 H 11.633096 9.332838 2.299710 10.315728 0.000000 46 H 8.415160 7.800493 4.763301 7.314916 4.292753 47 H 13.169090 11.200734 4.722853 11.469150 2.457473 48 H 10.449261 9.982922 6.318003 8.884508 4.955325 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482011 4.299622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629033 0.0598316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6285826279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5864127765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000002 0.000015 0.000011 Rot= 1.000000 0.000009 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2274 1744. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1434 725. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757855 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004025 -0.000003732 -0.000011414 2 9 0.000000962 -0.000001680 -0.000002622 3 9 -0.000009656 -0.000000171 -0.000001973 4 8 0.000002707 0.000000726 -0.000005370 5 7 0.000000327 0.000010596 0.000016554 6 7 0.000003697 -0.000003315 0.000005478 7 7 -0.000000851 -0.000002259 -0.000006323 8 7 0.000005960 -0.000000252 0.000000503 9 7 -0.000009726 -0.000006821 -0.000000772 10 6 -0.000002493 -0.000004706 0.000008180 11 6 0.000000209 0.000012100 -0.000003575 12 6 -0.000000919 -0.000006293 -0.000007306 13 6 -0.000003351 0.000000843 -0.000006412 14 6 -0.000001143 0.000000134 -0.000003289 15 6 0.000000983 0.000000454 0.000008072 16 6 0.000005594 -0.000001226 0.000007886 17 6 0.000005771 0.000002110 0.000004525 18 6 -0.000003105 -0.000000183 -0.000004925 19 6 -0.000007454 0.000000908 -0.000006912 20 6 -0.000010079 -0.000001705 0.000000357 21 6 -0.000000708 -0.000012955 -0.000010446 22 6 0.000003235 0.000000382 0.000001749 23 6 0.000017374 0.000003794 0.000001662 24 6 0.000002656 -0.000001240 -0.000002462 25 6 -0.000002369 0.000000084 0.000011418 26 6 0.000001219 0.000002858 -0.000006739 27 6 -0.000001961 0.000001538 0.000003152 28 6 -0.000008923 -0.000001871 -0.000003296 29 6 0.000003499 -0.000002916 0.000006652 30 6 -0.000003307 -0.000003955 -0.000004871 31 6 0.000015475 0.000015457 0.000003888 32 1 0.000001516 -0.000006180 0.000002590 33 1 0.000001281 -0.000001160 -0.000000651 34 1 -0.000001471 0.000000310 0.000001483 35 1 -0.000000589 0.000000755 0.000000003 36 1 -0.000001678 0.000000929 -0.000002472 37 1 0.000000017 -0.000000547 -0.000003346 38 1 0.000002332 0.000003316 0.000001275 39 1 0.000000162 0.000001872 0.000001113 40 1 0.000002160 -0.000000770 0.000000130 41 1 0.000000465 0.000002364 0.000000977 42 1 -0.000003084 0.000003522 0.000004234 43 1 0.000000584 -0.000001199 -0.000001273 44 1 -0.000001308 0.000001587 0.000003943 45 1 -0.000000066 -0.000003524 0.000002640 46 1 -0.000001162 0.000000690 -0.000001524 47 1 0.000001515 -0.000001030 0.000000238 48 1 -0.000000273 0.000002362 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017374 RMS 0.000004992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011444 RMS 0.000002409 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= -6.08D-09 DEPred=-9.14D-09 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.17D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00129 0.00319 0.00465 0.00562 0.00680 Eigenvalues --- 0.00822 0.01012 0.01276 0.01509 0.01656 Eigenvalues --- 0.01729 0.01794 0.01806 0.02035 0.02094 Eigenvalues --- 0.02100 0.02152 0.02159 0.02182 0.02189 Eigenvalues --- 0.02191 0.02210 0.02214 0.02216 0.02218 Eigenvalues --- 0.02248 0.02262 0.02278 0.02287 0.02295 Eigenvalues --- 0.02435 0.02499 0.02500 0.02607 0.02822 Eigenvalues --- 0.03797 0.04235 0.04897 0.05068 0.05503 Eigenvalues --- 0.05629 0.05689 0.05965 0.06094 0.06550 Eigenvalues --- 0.07395 0.07941 0.08140 0.09287 0.12715 Eigenvalues --- 0.14889 0.15677 0.15926 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16042 0.16085 0.16225 0.16439 0.17057 Eigenvalues --- 0.17546 0.18994 0.20657 0.21990 0.22337 Eigenvalues --- 0.22777 0.23382 0.23631 0.24072 0.24179 Eigenvalues --- 0.24352 0.24746 0.24838 0.24980 0.25001 Eigenvalues --- 0.25015 0.25253 0.25897 0.26181 0.27018 Eigenvalues --- 0.27296 0.29022 0.29692 0.30081 0.30565 Eigenvalues --- 0.31410 0.32782 0.33146 0.33982 0.34513 Eigenvalues --- 0.34572 0.34642 0.34763 0.34896 0.35146 Eigenvalues --- 0.35467 0.35489 0.35535 0.35572 0.35652 Eigenvalues --- 0.35732 0.35782 0.35977 0.36055 0.36248 Eigenvalues --- 0.36614 0.40130 0.40437 0.41969 0.42587 Eigenvalues --- 0.43102 0.44230 0.45383 0.46139 0.46531 Eigenvalues --- 0.46766 0.47065 0.47603 0.47733 0.47930 Eigenvalues --- 0.48585 0.49022 0.49361 0.50059 0.52510 Eigenvalues --- 0.53249 0.53649 0.55380 0.57084 0.61143 Eigenvalues --- 0.62353 0.65408 1.29329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.15356966D-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: 1.08909 -0.08909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015875 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30103 -0.00001 0.00000 -0.00001 -0.00001 3.30102 R2 3.24431 0.00000 -0.00000 0.00000 0.00000 3.24431 R3 2.55825 -0.00000 0.00000 0.00000 0.00000 2.55825 R4 2.53119 0.00001 -0.00000 0.00001 0.00001 2.53120 R5 2.65491 0.00001 -0.00000 0.00001 0.00001 2.65492 R6 1.83741 0.00000 -0.00000 -0.00000 -0.00000 1.83741 R7 2.55680 0.00000 -0.00000 0.00000 0.00000 2.55681 R8 2.73755 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53542 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 -0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60537 -0.00001 0.00000 -0.00000 -0.00000 2.60537 R12 2.49850 0.00000 -0.00000 -0.00000 -0.00000 2.49849 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56032 -0.00001 0.00000 -0.00001 -0.00000 2.56031 R15 2.19136 -0.00001 0.00000 -0.00000 -0.00000 2.19135 R16 2.94575 -0.00000 0.00000 -0.00001 -0.00001 2.94574 R17 2.92696 -0.00001 0.00000 -0.00001 -0.00001 2.92696 R18 2.90255 -0.00000 0.00000 -0.00001 -0.00001 2.90254 R19 2.89515 0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84786 0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06713 0.00000 -0.00000 0.00001 0.00001 2.06714 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63312 -0.00000 -0.00000 -0.00001 -0.00001 2.63311 R25 2.63571 -0.00000 0.00000 -0.00000 -0.00000 2.63571 R26 2.06055 -0.00000 -0.00000 -0.00000 -0.00000 2.06055 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61474 0.00000 0.00000 0.00001 0.00001 2.61475 R30 2.62747 0.00000 -0.00000 0.00000 0.00000 2.62747 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00001 -0.00001 2.61946 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61750 -0.00001 0.00000 -0.00000 -0.00000 2.61750 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04164 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64550 -0.00000 -0.00000 -0.00001 -0.00001 2.64549 R41 2.64530 -0.00000 -0.00000 -0.00001 -0.00001 2.64529 R42 2.04138 0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61833 -0.00000 0.00000 -0.00000 -0.00000 2.61833 R44 2.04950 0.00000 0.00000 0.00001 0.00001 2.04950 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04778 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64460 -0.00000 -0.00000 -0.00001 -0.00001 2.64459 R48 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71319 0.00001 0.00000 0.00001 0.00001 2.71321 A1 1.56038 0.00000 -0.00000 0.00000 0.00000 1.56038 A2 1.87663 0.00000 0.00000 0.00002 0.00003 1.87666 A3 2.09670 -0.00000 -0.00000 -0.00002 -0.00002 2.09668 A4 1.91015 -0.00000 0.00000 -0.00000 0.00000 1.91015 A5 2.26905 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 0.00000 0.00001 0.00001 1.95396 A7 1.79101 -0.00000 0.00000 -0.00001 -0.00001 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79014 A9 1.87523 -0.00000 -0.00000 -0.00001 -0.00001 1.87522 A10 1.90160 -0.00000 0.00000 0.00001 0.00001 1.90162 A11 1.93008 0.00000 0.00000 0.00001 0.00001 1.93009 A12 1.92483 0.00000 -0.00000 0.00001 0.00001 1.92484 A13 1.90906 -0.00000 0.00000 0.00000 0.00000 1.90906 A14 1.92254 -0.00000 -0.00000 -0.00002 -0.00002 1.92252 A15 1.94341 -0.00001 -0.00000 -0.00002 -0.00002 1.94339 A16 1.95864 0.00000 -0.00000 0.00000 0.00000 1.95864 A17 1.85639 0.00000 0.00000 0.00002 0.00003 1.85642 A18 1.92479 0.00000 0.00000 0.00002 0.00002 1.92481 A19 1.90171 -0.00000 0.00000 -0.00001 -0.00001 1.90170 A20 1.87560 -0.00000 0.00000 -0.00002 -0.00001 1.87559 A21 1.93307 -0.00000 0.00000 0.00001 0.00001 1.93308 A22 1.89765 0.00000 -0.00000 -0.00000 -0.00001 1.89764 A23 1.87881 -0.00000 0.00000 -0.00001 -0.00001 1.87880 A24 1.89731 -0.00000 0.00000 0.00001 0.00001 1.89732 A25 1.94791 0.00000 -0.00000 -0.00000 -0.00000 1.94790 A26 1.90841 0.00000 -0.00000 0.00000 0.00000 1.90841 A27 2.14667 -0.00001 0.00000 -0.00001 -0.00001 2.14666 A28 2.10542 0.00000 -0.00000 0.00001 0.00001 2.10543 A29 2.03109 0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92204 -0.00000 0.00000 -0.00000 0.00000 1.92204 A31 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A32 1.91937 0.00000 0.00000 0.00001 0.00001 1.91938 A33 1.90127 0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00001 -0.00001 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11452 -0.00000 -0.00000 -0.00001 -0.00001 2.11452 A38 2.18292 0.00000 0.00000 0.00001 0.00001 2.18293 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 0.00001 0.00000 2.04187 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15905 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05703 -0.00000 0.00000 0.00000 0.00000 2.05703 A44 2.09376 0.00000 -0.00000 0.00000 -0.00000 2.09375 A45 2.00315 -0.00000 -0.00000 -0.00001 -0.00001 2.00315 A46 2.07160 0.00000 0.00000 -0.00000 -0.00000 2.07160 A47 2.20834 0.00000 -0.00000 0.00001 0.00001 2.20834 A48 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11243 -0.00000 -0.00000 -0.00001 -0.00001 2.11242 A50 2.12360 0.00000 0.00000 0.00001 0.00001 2.12362 A51 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A52 2.12093 0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09476 0.00000 -0.00000 0.00000 0.00000 2.09476 A54 1.92894 -0.00000 -0.00000 0.00000 0.00000 1.92894 A55 2.14080 0.00001 -0.00000 0.00002 0.00001 2.14082 A56 2.21343 -0.00001 0.00000 -0.00002 -0.00002 2.21341 A57 1.92152 -0.00000 0.00000 -0.00000 0.00000 1.92152 A58 2.11192 0.00000 0.00000 -0.00000 -0.00000 2.11191 A59 2.24965 0.00000 -0.00000 0.00001 0.00000 2.24966 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12920 0.00000 -0.00000 0.00001 0.00001 2.12920 A63 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A64 2.08267 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07774 -0.00000 -0.00000 -0.00001 -0.00001 2.07774 A66 2.00438 0.00000 -0.00000 0.00001 0.00001 2.00438 A67 2.12332 0.00000 0.00000 0.00001 0.00001 2.12333 A68 2.15548 -0.00000 -0.00000 -0.00001 -0.00001 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 0.00000 2.10730 A70 2.10088 -0.00000 -0.00000 0.00000 0.00000 2.10088 A71 2.07492 -0.00000 0.00000 -0.00001 -0.00000 2.07492 A72 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A73 2.07554 0.00000 -0.00000 0.00000 0.00000 2.07554 A74 2.10141 0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08936 0.00000 0.00000 0.00001 0.00001 2.08937 A76 2.10073 -0.00000 -0.00000 -0.00001 -0.00001 2.10073 A77 2.09307 -0.00000 -0.00000 -0.00000 -0.00000 2.09307 A78 2.09031 0.00000 -0.00000 0.00001 0.00001 2.09032 A79 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A80 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A81 2.09538 -0.00000 -0.00000 -0.00001 -0.00001 2.09537 A82 2.09269 0.00000 0.00000 0.00001 0.00001 2.09270 A83 2.09511 0.00000 -0.00000 0.00000 0.00000 2.09512 A84 3.14054 0.00001 -0.00002 0.00010 0.00008 3.14062 A85 3.14064 0.00001 -0.00004 0.00023 0.00020 3.14084 D1 0.00686 0.00000 -0.00000 0.00005 0.00005 0.00691 D2 -3.13963 0.00000 0.00000 0.00003 0.00004 -3.13960 D3 -0.00581 -0.00000 -0.00000 -0.00005 -0.00005 -0.00586 D4 3.12245 -0.00000 -0.00000 -0.00001 -0.00001 3.12244 D5 -2.83112 0.00000 0.00002 0.00018 0.00020 -2.83092 D6 -0.74578 0.00000 0.00002 0.00019 0.00021 -0.74557 D7 1.36967 0.00000 0.00002 0.00017 0.00020 1.36986 D8 3.03603 0.00000 0.00000 -0.00004 -0.00004 3.03599 D9 0.01134 0.00000 -0.00001 0.00009 0.00008 0.01142 D10 -1.03218 0.00000 -0.00002 -0.00012 -0.00014 -1.03231 D11 1.05148 0.00000 -0.00001 -0.00011 -0.00013 1.05135 D12 3.11710 0.00000 -0.00002 -0.00012 -0.00013 3.11697 D13 1.96532 -0.00000 -0.00001 -0.00028 -0.00029 1.96504 D14 -2.23421 -0.00000 -0.00001 -0.00027 -0.00028 -2.23448 D15 -0.16859 -0.00000 -0.00001 -0.00028 -0.00028 -0.16887 D16 -0.01762 -0.00000 0.00001 -0.00009 -0.00008 -0.01770 D17 3.12855 -0.00000 0.00000 -0.00001 -0.00001 3.12854 D18 -3.02713 -0.00000 -0.00000 0.00006 0.00006 -3.02707 D19 0.11904 0.00000 -0.00001 0.00014 0.00013 0.11918 D20 -0.00581 -0.00000 0.00000 -0.00004 -0.00003 -0.00585 D21 3.14090 -0.00000 -0.00000 -0.00002 -0.00002 3.14088 D22 0.00117 0.00000 -0.00000 -0.00000 -0.00001 0.00116 D23 -3.12670 0.00000 -0.00000 -0.00000 -0.00000 -3.12671 D24 -0.00176 -0.00000 0.00000 -0.00006 -0.00006 -0.00182 D25 3.13415 -0.00000 0.00000 -0.00003 -0.00003 3.13412 D26 0.01529 0.00000 -0.00001 0.00005 0.00004 0.01533 D27 -3.13112 -0.00000 0.00000 -0.00004 -0.00004 -3.13116 D28 -0.00835 -0.00000 0.00000 0.00001 0.00001 -0.00834 D29 3.13905 -0.00000 0.00000 -0.00002 -0.00002 3.13903 D30 -0.90574 -0.00000 0.00000 -0.00005 -0.00005 -0.90579 D31 1.26153 0.00000 0.00000 -0.00004 -0.00003 1.26150 D32 -2.97530 -0.00000 0.00000 -0.00004 -0.00004 -2.97534 D33 -2.97617 -0.00000 0.00000 -0.00006 -0.00006 -2.97623 D34 -0.80890 -0.00000 0.00000 -0.00005 -0.00005 -0.80895 D35 1.23745 -0.00000 0.00000 -0.00005 -0.00005 1.23740 D36 1.19006 0.00000 0.00000 -0.00004 -0.00003 1.19003 D37 -2.92585 0.00000 0.00000 -0.00002 -0.00002 -2.92587 D38 -0.87950 0.00000 0.00000 -0.00003 -0.00002 -0.87952 D39 1.23624 0.00000 -0.00001 -0.00004 -0.00004 1.23620 D40 -0.84761 0.00000 -0.00001 -0.00004 -0.00004 -0.84766 D41 -2.95390 -0.00000 -0.00000 -0.00004 -0.00005 -2.95395 D42 -2.99271 0.00000 -0.00001 -0.00004 -0.00004 -2.99275 D43 1.20662 0.00000 -0.00001 -0.00004 -0.00004 1.20658 D44 -0.89967 -0.00000 -0.00001 -0.00004 -0.00005 -0.89972 D45 -0.88380 0.00000 -0.00001 -0.00005 -0.00005 -0.88385 D46 -2.96765 -0.00000 -0.00001 -0.00005 -0.00005 -2.96771 D47 1.20924 -0.00000 -0.00001 -0.00005 -0.00006 1.20918 D48 -3.05969 -0.00000 -0.00000 -0.00010 -0.00010 -3.05979 D49 0.07837 -0.00000 -0.00000 -0.00012 -0.00013 0.07824 D50 1.16164 0.00000 -0.00000 -0.00010 -0.00010 1.16154 D51 -1.98348 0.00000 -0.00000 -0.00012 -0.00012 -1.98361 D52 -0.95670 -0.00000 -0.00000 -0.00009 -0.00009 -0.95679 D53 2.18136 -0.00000 -0.00000 -0.00011 -0.00012 2.18125 D54 1.11776 0.00000 -0.00001 -0.00001 -0.00002 1.11774 D55 -0.98367 0.00000 -0.00001 -0.00000 -0.00001 -0.98368 D56 -3.07337 0.00000 -0.00001 -0.00001 -0.00002 -3.07339 D57 -1.06851 -0.00000 -0.00001 -0.00001 -0.00002 -1.06853 D58 3.11324 -0.00000 -0.00001 -0.00001 -0.00001 3.11323 D59 1.02354 -0.00000 -0.00001 -0.00001 -0.00002 1.02352 D60 -3.12324 0.00000 -0.00001 0.00001 -0.00000 -3.12325 D61 1.05851 0.00000 -0.00001 0.00001 0.00000 1.05851 D62 -1.03119 0.00000 -0.00001 0.00001 -0.00000 -1.03120 D63 1.92902 0.00000 -0.00001 -0.00002 -0.00003 1.92899 D64 -1.21805 0.00000 -0.00001 -0.00004 -0.00005 -1.21809 D65 -2.17659 -0.00000 -0.00001 -0.00002 -0.00004 -2.17662 D66 0.95953 -0.00000 -0.00001 -0.00005 -0.00005 0.95948 D67 -0.10582 -0.00000 -0.00001 -0.00004 -0.00005 -0.10588 D68 3.03029 -0.00000 -0.00001 -0.00006 -0.00007 3.03023 D69 -0.00161 -0.00000 0.00000 -0.00002 -0.00001 -0.00162 D70 3.13344 -0.00000 0.00000 -0.00003 -0.00003 3.13341 D71 -3.13981 -0.00000 0.00000 0.00001 0.00001 -3.13980 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13555 0.00000 -0.00000 0.00002 0.00002 -3.13553 D74 0.01403 0.00000 -0.00000 0.00002 0.00002 0.01405 D75 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13087 -0.00000 -0.00000 -0.00001 -0.00001 -3.13087 D77 3.13826 0.00000 -0.00000 -0.00001 -0.00001 3.13826 D78 -0.00155 0.00000 -0.00000 -0.00001 -0.00001 -0.00156 D79 0.00308 0.00000 0.00000 0.00001 0.00001 0.00308 D80 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00078 0.00000 0.00000 0.00001 0.00001 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00001 -3.14113 D83 3.13422 0.00000 0.00000 0.00001 0.00001 3.13423 D84 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00398 0.00000 0.00000 0.00004 0.00005 0.00403 D86 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D87 3.13060 0.00000 -0.00000 0.00004 0.00004 3.13064 D88 0.00369 0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93282 0.00000 0.00003 -0.00012 -0.00009 -2.93291 D90 0.21058 0.00000 0.00003 -0.00011 -0.00008 0.21050 D91 0.22427 0.00000 0.00003 -0.00012 -0.00009 0.22419 D92 -2.91551 0.00000 0.00004 -0.00011 -0.00007 -2.91559 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 -0.00000 0.00000 -0.00000 0.00079 D95 -0.00190 0.00000 0.00000 0.00000 0.00001 -0.00190 D96 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D97 3.13986 -0.00000 -0.00000 -0.00001 -0.00001 3.13986 D98 -0.00263 -0.00000 0.00000 -0.00001 -0.00001 -0.00264 D99 -0.00142 0.00000 -0.00000 0.00001 0.00001 -0.00141 D100 3.13927 0.00000 0.00000 0.00001 0.00001 3.13927 D101 -3.12984 0.00000 0.00000 -0.00000 0.00000 -3.12984 D102 0.02593 0.00000 0.00000 -0.00001 -0.00000 0.02592 D103 0.00995 -0.00000 0.00000 -0.00001 -0.00001 0.00994 D104 -3.11746 0.00000 0.00000 -0.00002 -0.00002 -3.11748 D105 3.13170 -0.00000 -0.00000 -0.00000 -0.00000 3.13169 D106 -0.00846 -0.00000 -0.00000 -0.00001 -0.00001 -0.00847 D107 -0.00814 0.00000 -0.00000 0.00001 0.00001 -0.00813 D108 3.13489 -0.00000 -0.00000 0.00001 0.00000 3.13489 D109 -0.00497 0.00000 -0.00000 0.00001 0.00001 -0.00496 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12265 0.00000 -0.00000 0.00002 0.00001 3.12266 D112 -0.01212 -0.00000 -0.00000 0.00000 0.00000 -0.01212 D113 0.00139 -0.00000 0.00000 -0.00001 -0.00001 0.00139 D114 -3.13864 0.00000 -0.00000 0.00000 0.00000 -3.13864 D115 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D116 0.00150 0.00000 -0.00000 0.00001 0.00001 0.00150 D117 -0.00192 -0.00000 0.00000 -0.00001 -0.00001 -0.00193 D118 -3.14037 -0.00000 0.00000 -0.00001 -0.00001 -3.14038 D119 3.13288 -0.00000 -0.00000 0.00001 0.00001 3.13288 D120 -0.00557 -0.00000 0.00000 -0.00000 0.00000 -0.00557 D121 0.00370 0.00000 -0.00000 0.00000 0.00000 0.00370 D122 -3.14105 0.00000 -0.00000 0.00001 0.00001 -3.14104 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D124 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000835 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-4.886084D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752231 -1.717029 2.594838 2 9 0 -3.549062 -0.961845 1.776591 3 9 0 -6.994071 -0.947469 -1.386037 4 8 0 -0.814738 0.225005 -1.275965 5 7 0 -2.101905 2.015387 0.698799 6 7 0 1.550892 -1.060908 0.252272 7 7 0 -1.836251 2.723561 -0.423046 8 7 0 -3.641880 3.569348 0.632052 9 7 0 8.616196 1.014699 -1.665640 10 6 0 -1.510497 -0.227528 -0.142414 11 6 0 -0.881066 -1.589886 0.279153 12 6 0 -1.350838 0.812398 0.994286 13 6 0 -2.997670 -0.432002 -0.467497 14 6 0 -0.814519 -2.562889 -0.902376 15 6 0 0.484278 -1.420869 0.894282 16 6 0 -3.942840 -0.785163 0.493466 17 6 0 -3.470346 -0.263545 -1.768861 18 6 0 2.651547 -0.991005 1.079614 19 6 0 -5.287150 -0.963937 0.218868 20 6 0 -4.810592 -0.433466 -2.097607 21 6 0 -3.185381 2.526094 1.303260 22 6 0 2.407007 -1.309795 2.386658 23 6 0 -5.697925 -0.780596 -1.092273 24 6 0 3.945265 -0.575433 0.504095 25 6 0 -2.786367 3.642963 -0.415957 26 6 0 5.143698 -0.716817 1.213733 27 6 0 3.978034 -0.023917 -0.782091 28 6 0 6.346551 -0.307657 0.661003 29 6 0 5.176125 0.386659 -1.345161 30 6 0 6.366398 0.247961 -0.623277 31 6 0 7.610737 0.671947 -1.200582 32 1 0 -1.537773 -2.008195 1.047484 33 1 0 -0.294340 1.072261 1.085333 34 1 0 -1.710239 0.424251 1.946370 35 1 0 -0.148989 -2.172500 -1.672846 36 1 0 -1.807691 -2.710417 -1.333262 37 1 0 -0.435111 -3.531177 -0.567500 38 1 0 -0.997125 1.175282 -1.371418 39 1 0 -2.754298 0.001185 -2.537108 40 1 0 -5.985223 -1.234306 1.000634 41 1 0 -5.166077 -0.300341 -3.111993 42 1 0 -3.593253 2.113672 2.214741 43 1 0 3.090607 -1.315509 3.222478 44 1 0 -2.856813 4.391465 -1.191670 45 1 0 5.146112 -1.161908 2.202741 46 1 0 3.049976 0.078782 -1.332035 47 1 0 7.271195 -0.421587 1.215280 48 1 0 5.194781 0.815592 -2.340640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443080 0.000000 3 F 8.743271 4.676591 0.000000 4 O 4.605432 4.266525 6.290546 0.000000 5 N 5.066754 3.481352 6.087556 2.960061 0.000000 6 N 2.560463 5.323804 8.701340 3.096011 4.796447 7 N 5.960429 4.621076 6.403664 2.830855 1.353003 8 N 7.148883 4.674430 5.975910 4.776807 2.188783 9 N 9.351789 12.796452 15.735588 9.471957 11.021327 10 C 3.851117 2.894399 5.668730 1.404922 2.467401 11 C 2.836586 3.123293 6.368233 2.390945 3.829431 12 C 3.658234 2.931233 6.372531 2.405509 1.448653 13 C 5.009087 2.370801 4.132873 2.418775 2.855233 14 C 3.924371 4.149449 6.405495 2.812814 5.018141 15 C 1.746825 4.154155 7.832603 3.017667 4.305162 16 C 5.227603 1.353768 3.587323 3.733142 3.357720 17 C 6.243768 3.614422 3.609840 2.744792 3.627051 18 C 2.535827 6.239727 9.955867 4.363778 5.637262 19 C 6.533492 2.333978 2.342983 4.863187 4.387766 20 C 7.389965 4.108534 2.353319 4.132255 4.599320 21 C 5.931025 3.538648 5.814127 4.191343 1.341683 22 C 1.716817 5.997333 10.136309 5.113712 5.851153 23 C 7.488406 3.588989 1.339454 4.989038 4.894571 24 C 3.983706 7.611406 11.107659 5.144603 6.581681 25 C 7.093383 5.156862 6.302214 4.038487 2.088102 26 C 4.710929 8.714409 12.415209 6.525992 7.760725 27 C 4.967503 8.005232 11.027456 4.824576 6.581600 28 C 6.084608 9.979762 13.511918 7.437716 8.762098 29 C 6.286488 9.364437 12.243171 5.993443 7.733062 30 C 6.762863 10.273234 13.435512 7.210772 8.751219 31 C 8.194603 11.665074 14.695487 8.437658 9.987387 32 H 2.779065 2.381539 6.067812 3.302783 4.077872 33 H 3.339769 3.899826 7.421144 2.562105 2.075136 34 H 3.327064 2.308973 6.395735 3.350382 2.059503 35 H 4.385519 4.992474 6.959749 2.519676 5.193937 36 H 4.792702 3.970020 5.478075 3.099345 5.152578 37 H 3.834227 4.668289 7.096866 3.841217 5.928414 38 H 5.211228 4.581447 6.361576 0.972318 2.492411 39 H 6.448634 4.490777 4.494506 2.324322 3.867004 40 H 6.940302 2.571230 2.606962 5.834930 5.072649 41 H 8.342740 5.191395 2.596009 4.751962 5.410534 42 H 5.805341 3.106885 5.822521 4.844815 2.128816 43 H 2.454211 6.804475 11.093899 6.153120 6.665284 44 H 8.042173 6.160171 6.757137 4.640750 3.128818 45 H 4.446131 8.707909 12.661333 7.039648 8.055482 46 H 4.891308 7.368430 10.096483 3.867885 5.866566 47 H 6.788095 10.848268 14.510038 8.485675 9.698484 48 H 7.106994 9.826783 12.352642 6.131610 7.994956 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967667 2.255855 0.000000 9 N 7.609537 10.663860 12.730517 0.000000 10 C 3.197249 2.982246 4.422539 10.315681 0.000000 11 C 2.488968 4.473397 5.862109 10.038131 1.558821 12 C 3.532690 2.428374 3.602895 10.317844 1.548878 13 C 4.647904 3.362803 4.199382 11.764794 1.535960 14 C 3.030566 5.405575 6.924793 10.115340 2.552614 15 C 1.295922 4.929149 6.480449 8.866413 2.545178 16 C 5.505933 4.193906 4.367098 12.869756 2.575187 17 C 5.471160 3.661186 4.526021 12.154384 2.547083 18 C 1.378704 6.016338 7.784880 6.865588 4.404414 19 C 6.838811 5.091012 4.840280 14.169313 3.864703 20 C 6.810586 4.649481 4.983918 13.511566 3.841330 21 C 6.033526 2.199835 1.321851 12.262785 3.532370 22 C 2.313111 6.493661 7.967039 7.770355 4.786893 23 C 7.377786 5.257329 5.111030 14.437656 4.329281 24 C 2.456038 6.720780 8.646407 5.390164 5.504939 25 C 6.433098 1.322146 1.354859 11.768090 4.084528 26 C 3.735111 7.952040 9.792647 4.831892 6.808586 27 C 2.834833 6.440766 8.542508 4.834452 5.529433 28 C 4.871631 8.793275 10.714511 3.509015 7.898424 29 C 4.217767 7.448814 9.581028 3.511585 6.821638 30 C 5.066440 8.570422 10.619467 2.595381 7.905871 31 C 6.468021 9.698416 11.763285 1.159614 9.226359 32 H 3.327096 4.963976 5.975687 10.936271 2.141816 33 H 2.940965 2.716522 4.200825 9.325707 2.162371 34 H 3.963665 3.304064 3.917946 10.955844 2.197209 35 H 2.798448 5.327313 7.105045 9.326669 2.824685 36 H 4.063850 5.509757 6.830970 11.074493 2.769690 37 H 3.273907 6.411381 7.882877 10.188084 3.500180 38 H 3.758896 2.000177 4.091476 9.619163 1.934393 39 H 5.238640 3.566987 4.854190 11.448791 2.708120 40 H 7.575166 5.908091 5.357443 15.012277 4.726873 41 H 7.550789 5.240435 5.596029 13.920213 4.710304 42 H 6.355428 3.227528 2.150874 12.858295 3.921130 43 H 3.355245 7.340154 8.711975 7.736646 5.803134 44 H 7.158295 2.101007 2.148992 11.969007 4.924286 45 H 4.091471 8.411006 10.103497 5.634134 7.119218 46 H 2.460929 5.629949 7.798886 5.654206 4.723022 47 H 5.835922 9.773517 11.634557 3.488789 8.888144 48 H 4.849987 7.533454 9.721453 3.493044 7.133096 11 12 13 14 15 11 C 0.000000 12 C 2.550112 0.000000 13 C 2.525509 2.529308 0.000000 14 C 1.532049 3.908648 3.081550 0.000000 15 C 1.507022 2.892255 3.867333 2.493805 0.000000 16 C 3.173006 3.085692 1.393383 3.859413 4.490451 17 C 3.557796 3.644852 1.394757 3.618175 4.906198 18 C 3.671342 4.390744 5.883851 4.291005 2.217248 19 C 4.450733 4.387618 2.448627 4.880396 5.828753 20 C 4.735765 4.804360 2.438021 4.683120 6.161332 21 C 4.827002 2.529380 3.452701 6.031879 5.404829 22 C 3.915539 4.534733 6.174727 4.771396 2.436474 23 C 5.073253 5.078241 2.793428 5.201950 6.525028 24 C 4.936921 5.496824 7.012055 5.346372 3.584053 25 C 5.612135 3.472985 4.080765 6.529731 6.168975 26 C 6.159015 6.675751 8.318024 6.586824 4.723127 27 C 5.214341 5.679069 6.994709 5.424889 4.119227 28 C 7.350399 7.785589 9.412940 7.668843 5.971591 29 C 6.575309 6.946619 8.261442 6.692063 5.504152 30 C 7.531122 7.905114 9.390015 7.716498 6.299786 31 C 8.911578 9.227514 10.690857 9.029842 7.717173 32 H 1.093882 2.827282 2.628850 2.152379 2.111188 33 H 2.842745 1.091791 3.461514 4.175630 2.618863 34 H 2.742970 1.089169 2.866601 4.223822 3.054057 35 H 2.164643 4.179433 3.549252 1.090394 2.748840 36 H 2.171199 4.246931 2.712337 1.092620 3.446449 37 H 2.164327 4.705782 4.022636 1.092554 2.726808 38 H 3.222422 2.419371 2.720775 3.771905 3.750727 39 H 3.737892 3.885681 2.128420 3.606878 4.927987 40 H 5.167145 5.066217 3.424116 5.667694 6.473064 41 H 5.614634 5.714522 3.422380 5.379367 7.016576 42 H 4.981847 2.865527 3.745607 6.269609 5.555435 43 H 4.951023 5.405485 7.173815 5.815530 3.496362 44 H 6.468651 4.456016 4.879559 7.253805 7.021204 45 H 6.341153 6.897000 8.601402 6.865393 4.848898 46 H 4.564369 5.031613 6.130444 4.700782 3.713253 47 H 8.288583 8.712693 10.405837 8.628350 6.867594 48 H 7.040281 7.346215 8.495964 7.042331 6.136393 16 17 18 19 20 16 C 0.000000 17 C 2.369273 0.000000 18 C 6.623585 6.791213 0.000000 19 C 1.383667 2.782516 7.985270 0.000000 20 C 2.755057 1.390398 8.129520 2.423750 0.000000 21 C 3.491981 4.159473 6.818338 4.215881 4.792306 22 C 6.646801 7.273668 1.367403 8.001186 8.542266 23 C 2.365357 2.384790 8.629893 1.386161 1.385120 24 C 7.890900 7.762402 1.475679 9.244987 9.135318 25 C 4.666131 4.190344 7.299404 5.280194 4.852083 26 C 9.115296 9.127051 2.510772 10.481098 10.494434 27 C 8.058957 7.517280 2.482090 9.366387 8.895969 28 C 10.301827 10.113241 3.780906 11.660583 11.493806 29 C 9.375992 8.681229 3.761779 10.665385 10.048547 30 C 10.420885 9.916427 4.270244 11.746620 11.294383 31 C 11.767672 11.135012 5.705985 13.078473 12.502640 32 H 2.754467 3.835419 4.311162 3.979310 4.804447 33 H 4.136651 4.474127 3.596575 5.461229 5.726679 34 H 2.925426 4.168210 4.666840 4.207805 5.167360 35 H 4.583767 3.832068 4.100606 5.607131 4.993516 36 H 3.406229 2.990209 5.353799 4.191174 3.845275 37 H 4.579346 4.618803 4.323531 5.545393 5.575112 38 H 3.999796 2.888772 4.900323 5.050702 4.202136 39 H 3.348933 1.083056 6.579384 3.865515 2.147190 40 H 2.151808 3.864852 8.640557 1.082387 3.408841 41 H 3.838059 2.163530 8.897294 3.398479 1.083085 42 H 3.389431 4.640619 7.065767 4.040356 5.154238 43 H 7.562946 8.310607 2.211321 8.906857 9.566099 44 H 5.551271 4.730612 8.029430 6.047850 5.283742 45 H 9.255949 9.530163 2.741071 10.622048 10.870122 46 H 7.278621 6.543897 2.668190 8.544017 7.914355 47 H 11.243121 11.149474 4.656585 12.609481 12.527766 48 H 9.700035 8.750765 4.629251 10.935661 10.085965 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 4.794336 8.835889 0.000000 24 C 7.816921 2.539600 9.776585 0.000000 25 C 2.088615 7.704258 5.338769 7.997264 0.000000 26 C 8.938570 3.035927 11.084337 1.399934 9.195080 27 C 7.884527 3.763320 9.710457 1.399827 7.703064 28 C 9.964956 4.416126 12.180602 2.421259 10.008867 29 C 9.028072 4.946963 10.939443 2.420823 8.652642 30 C 10.006893 5.211822 12.117169 2.794786 9.764329 31 C 11.236692 6.623775 13.388134 4.230551 10.841695 32 H 4.831129 4.224031 4.836572 5.693135 5.969609 33 H 3.243338 3.829479 6.113410 4.585519 3.882342 34 H 2.647145 4.489151 5.156224 5.921508 4.135063 35 H 6.336692 4.874110 5.750231 4.904346 6.508083 36 H 6.022485 5.793378 4.349276 6.405509 6.493435 37 H 6.910446 4.662534 5.961401 5.391886 7.551137 38 H 3.710399 5.646844 5.099108 5.568642 3.194330 39 H 4.616213 7.252669 3.371005 7.380078 4.214601 40 H 4.698011 8.506249 2.160706 9.964700 6.002263 41 H 5.604137 9.413063 2.143077 9.806545 5.336785 42 H 1.080393 6.910340 4.872656 8.184550 3.148073 43 H 7.604560 1.079786 9.805178 2.944106 8.506673 44 H 3.132449 8.544974 5.901865 8.591505 1.080253 45 H 9.155555 2.749253 11.340002 2.161338 9.636835 46 H 7.198179 4.021223 8.793281 2.144974 6.899673 47 H 10.864462 5.081473 13.177700 3.404594 10.969779 48 H 9.296824 5.885261 11.079589 3.404226 8.683153 26 27 28 29 30 26 C 0.000000 27 C 2.412922 0.000000 28 C 1.385560 2.787992 0.000000 29 C 2.786870 1.386016 2.424183 0.000000 30 C 2.408401 2.409029 1.399457 1.398965 0.000000 31 C 3.720735 3.722350 2.454239 2.455530 1.435767 32 H 6.807154 6.140752 8.074885 7.519076 8.387944 33 H 5.726215 4.789787 6.796003 6.025225 6.925622 34 H 6.986790 6.324698 8.191441 7.632666 8.477395 35 H 6.201925 4.737317 7.149582 5.917221 7.029259 36 H 7.667035 6.402788 8.731667 7.639746 8.721915 37 H 6.497424 5.641168 7.608629 6.887682 7.781100 38 H 6.926236 5.151465 7.762694 6.223474 7.459296 39 H 8.772837 6.957372 9.651360 8.028757 9.322593 40 H 11.142983 10.193608 12.371203 11.519807 12.545785 41 H 11.188244 9.440319 12.115121 10.514505 11.810686 42 H 9.238398 8.418710 10.347784 9.620679 10.522826 43 H 2.934053 4.300268 4.263576 5.301894 5.288201 44 H 9.792276 8.147300 10.498383 8.977200 10.127157 45 H 1.084550 3.401271 2.132546 3.871248 3.385735 46 H 3.390809 1.083642 3.871556 2.148365 3.395529 47 H 2.147885 3.872020 1.084053 3.405648 2.155747 48 H 3.870976 2.148098 3.405602 1.084118 2.155047 31 32 33 34 35 31 C 0.000000 32 H 9.794499 0.000000 33 H 8.238683 3.322163 0.000000 34 H 9.840999 2.598948 1.779346 0.000000 35 H 8.278119 3.058744 4.261121 4.720100 0.000000 36 H 10.008236 2.496782 4.737983 4.537799 1.776504 37 H 9.099600 2.478611 4.893191 4.857047 1.774728 38 H 8.624258 4.034589 2.557370 3.475672 3.466675 39 H 10.472354 4.285656 4.507846 4.622837 3.501356 40 H 13.904290 4.514522 6.141138 4.681956 6.487629 41 H 12.955532 5.777768 6.575363 6.168864 5.545025 42 H 11.801373 4.751555 3.639083 2.543995 6.734060 43 H 6.629103 5.160651 4.661191 5.263396 5.932420 44 H 11.108758 6.907193 4.771595 5.186589 7.116845 45 H 4.584758 6.835579 5.986537 7.042100 6.639244 46 H 4.601051 5.573600 4.244421 5.790244 3.926550 47 H 2.673480 8.952285 7.712703 9.050751 8.152674 48 H 2.675297 8.048630 6.475617 8.137008 6.158775 36 37 38 39 40 36 H 0.000000 37 H 1.773137 0.000000 38 H 3.969525 4.807588 0.000000 39 H 3.114177 4.662142 2.413503 0.000000 40 H 5.007768 6.207931 6.026098 4.947821 0.000000 41 H 4.500123 6.268556 4.752602 2.497616 4.296161 42 H 6.248871 7.041240 4.525593 5.267496 4.290050 43 H 6.833291 5.630613 6.634566 8.310802 9.344189 44 H 7.180350 8.307977 3.719487 4.592959 6.800179 45 H 7.953400 6.666162 7.481739 9.286304 11.196290 46 H 5.601478 5.075642 4.193195 5.928559 9.423394 47 H 9.703607 8.499118 8.809433 10.713061 13.283041 48 H 7.904566 7.330355 6.277616 7.993104 11.847307 41 42 43 44 45 41 H 0.000000 42 H 6.056016 0.000000 43 H 10.456047 7.579499 0.000000 44 H 5.570761 4.163450 9.350190 0.000000 45 H 11.633139 9.333063 2.299686 10.315463 0.000000 46 H 8.415195 7.800826 4.763327 7.314990 4.292754 47 H 13.169120 11.201013 4.722843 11.468889 2.457464 48 H 10.449290 9.983288 6.318023 8.884546 4.955319 46 47 48 46 H 0.000000 47 H 4.955591 0.000000 48 H 2.482008 4.299614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832838 0.0629031 0.0598313 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6314053979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5892352710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000010 -0.000022 -0.000009 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2816 2623. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 5 cycles NFock= 5 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 -0.000004249 0.000000667 -0.000007996 2 9 -0.000001795 -0.000001484 -0.000002513 3 9 -0.000004935 0.000000225 -0.000000649 4 8 0.000000919 0.000001764 -0.000003365 5 7 0.000000384 0.000000551 0.000008604 6 7 0.000004473 -0.000000822 0.000002322 7 7 0.000002761 0.000003261 -0.000000436 8 7 0.000005087 -0.000001132 0.000000446 9 7 -0.000004788 0.000000299 0.000002414 10 6 -0.000002285 -0.000003669 0.000007859 11 6 -0.000001132 0.000006377 -0.000002022 12 6 -0.000001732 -0.000003444 -0.000003638 13 6 -0.000001517 0.000001739 -0.000008695 14 6 -0.000000108 -0.000001731 -0.000004458 15 6 0.000001841 -0.000003183 0.000006333 16 6 0.000000967 -0.000001503 0.000008475 17 6 0.000003427 0.000001807 0.000003421 18 6 -0.000005894 0.000001052 -0.000004972 19 6 -0.000001277 0.000000420 -0.000002302 20 6 -0.000006512 -0.000000010 0.000000622 21 6 0.000001808 -0.000007592 -0.000001314 22 6 0.000004133 -0.000003946 0.000002379 23 6 0.000009585 0.000002952 -0.000001724 24 6 0.000001773 0.000000143 -0.000000802 25 6 -0.000006162 0.000000118 0.000004092 26 6 0.000003303 0.000000262 -0.000002936 27 6 -0.000001412 0.000002064 -0.000001598 28 6 -0.000006116 -0.000001821 0.000000714 29 6 0.000001373 -0.000001184 0.000004374 30 6 -0.000000246 0.000001753 -0.000001911 31 6 0.000005867 0.000001696 -0.000002637 32 1 0.000002073 -0.000003459 0.000000128 33 1 0.000000219 -0.000000265 -0.000000171 34 1 -0.000000153 -0.000000798 0.000000758 35 1 -0.000000036 0.000001097 -0.000000769 36 1 -0.000000297 0.000001172 -0.000001636 37 1 -0.000000422 0.000000303 -0.000002670 38 1 0.000000153 0.000001770 0.000001239 39 1 0.000001241 0.000001922 0.000000786 40 1 0.000000716 -0.000000919 0.000000076 41 1 0.000000118 0.000002194 0.000000251 42 1 -0.000001921 0.000002279 0.000003115 43 1 0.000000759 -0.000001638 -0.000001416 44 1 -0.000000394 0.000001407 0.000003285 45 1 -0.000000127 -0.000002796 0.000000246 46 1 -0.000000026 0.000000680 -0.000000570 47 1 0.000001120 -0.000001020 0.000000034 48 1 -0.000000567 0.000002442 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009585 RMS 0.000003053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006127 RMS 0.000001404 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -5.40D-09 DEPred=-4.89D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.21D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00200 0.00337 0.00389 0.00539 0.00681 Eigenvalues --- 0.00804 0.01012 0.01276 0.01516 0.01638 Eigenvalues --- 0.01789 0.01794 0.01811 0.02072 0.02093 Eigenvalues --- 0.02100 0.02152 0.02160 0.02178 0.02189 Eigenvalues --- 0.02190 0.02210 0.02211 0.02217 0.02218 Eigenvalues --- 0.02248 0.02260 0.02278 0.02287 0.02299 Eigenvalues --- 0.02462 0.02500 0.02540 0.02671 0.02835 Eigenvalues --- 0.03837 0.04688 0.04877 0.05098 0.05556 Eigenvalues --- 0.05630 0.05691 0.05874 0.06405 0.06659 Eigenvalues --- 0.07477 0.07969 0.08150 0.09295 0.12702 Eigenvalues --- 0.14897 0.15770 0.15922 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16010 0.16061 0.16113 0.16527 0.17029 Eigenvalues --- 0.17458 0.18918 0.20173 0.21985 0.22365 Eigenvalues --- 0.22748 0.23294 0.23642 0.24006 0.24160 Eigenvalues --- 0.24288 0.24661 0.24844 0.24981 0.25002 Eigenvalues --- 0.25156 0.25399 0.25913 0.26300 0.26886 Eigenvalues --- 0.27405 0.29142 0.29283 0.30132 0.30662 Eigenvalues --- 0.31312 0.32812 0.33037 0.34048 0.34514 Eigenvalues --- 0.34571 0.34642 0.34784 0.34899 0.35180 Eigenvalues --- 0.35426 0.35490 0.35506 0.35571 0.35632 Eigenvalues --- 0.35712 0.35805 0.35970 0.36067 0.36212 Eigenvalues --- 0.36777 0.40211 0.40362 0.41975 0.42603 Eigenvalues --- 0.43156 0.44021 0.45224 0.45893 0.46704 Eigenvalues --- 0.46734 0.47353 0.47624 0.47683 0.47739 Eigenvalues --- 0.48178 0.49564 0.49798 0.50972 0.52522 Eigenvalues --- 0.53431 0.53798 0.54957 0.56434 0.61000 Eigenvalues --- 0.62485 0.65404 1.28394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.69049956D-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: 1.29190 -0.29190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016518 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30102 -0.00001 -0.00000 -0.00001 -0.00001 3.30101 R2 3.24431 0.00000 0.00000 0.00000 0.00000 3.24432 R3 2.55825 -0.00000 0.00000 -0.00000 -0.00000 2.55825 R4 2.53120 0.00000 0.00000 0.00001 0.00001 2.53122 R5 2.65492 0.00000 0.00000 0.00001 0.00001 2.65493 R6 1.83741 0.00000 -0.00000 0.00000 0.00000 1.83741 R7 2.55681 0.00001 0.00000 0.00001 0.00001 2.55681 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00001 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 -0.00000 2.44894 R11 2.60537 -0.00000 -0.00000 -0.00001 -0.00001 2.60536 R12 2.49849 0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56031 -0.00001 -0.00000 -0.00001 -0.00001 2.56030 R15 2.19135 -0.00001 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94574 -0.00000 -0.00000 -0.00000 -0.00001 2.94574 R17 2.92696 -0.00000 -0.00000 -0.00001 -0.00001 2.92694 R18 2.90254 -0.00000 -0.00000 -0.00001 -0.00001 2.90254 R19 2.89515 0.00000 -0.00000 0.00000 0.00000 2.89516 R20 2.84786 0.00000 -0.00000 0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63311 0.00000 -0.00000 0.00000 -0.00000 2.63311 R25 2.63571 -0.00000 -0.00000 -0.00001 -0.00001 2.63570 R26 2.06055 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00001 2.61476 R30 2.62747 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61946 0.00000 -0.00000 -0.00000 -0.00001 2.61946 R35 2.04542 0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00001 2.61749 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61833 -0.00000 -0.00000 -0.00000 -0.00000 2.61833 R44 2.04950 0.00000 0.00000 0.00000 0.00001 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00001 2.71321 A1 1.56038 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00001 0.00001 0.00002 1.87668 A3 2.09668 -0.00000 -0.00001 -0.00000 -0.00001 2.09667 A4 1.91015 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 0.00000 0.00000 0.00001 0.00001 2.26906 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 0.00000 1.79100 A8 1.79014 0.00000 -0.00000 0.00000 0.00000 1.79014 A9 1.87522 -0.00000 -0.00000 -0.00000 -0.00001 1.87521 A10 1.90162 -0.00000 0.00000 -0.00000 0.00000 1.90162 A11 1.93009 -0.00000 0.00000 -0.00001 -0.00001 1.93008 A12 1.92484 0.00000 0.00000 0.00002 0.00002 1.92486 A13 1.90906 0.00000 0.00000 0.00002 0.00002 1.90908 A14 1.92252 -0.00000 -0.00001 -0.00001 -0.00002 1.92249 A15 1.94339 -0.00000 -0.00001 -0.00001 -0.00001 1.94337 A16 1.95864 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85642 0.00000 0.00001 0.00002 0.00003 1.85645 A18 1.92481 0.00000 0.00001 0.00001 0.00001 1.92482 A19 1.90170 -0.00000 -0.00000 -0.00001 -0.00001 1.90169 A20 1.87559 -0.00000 -0.00000 -0.00002 -0.00002 1.87557 A21 1.93308 -0.00000 0.00000 -0.00001 -0.00000 1.93308 A22 1.89764 0.00000 -0.00000 -0.00001 -0.00001 1.89763 A23 1.87880 0.00000 -0.00000 0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00001 0.00001 1.89733 A25 1.94790 0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A27 2.14666 0.00000 -0.00000 -0.00000 -0.00000 2.14665 A28 2.10543 -0.00000 0.00000 -0.00001 -0.00000 2.10543 A29 2.03109 0.00000 0.00000 0.00001 0.00001 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92880 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00001 0.00001 1.91939 A33 1.90127 0.00000 -0.00000 0.00000 -0.00000 1.90127 A34 1.89856 0.00000 -0.00000 -0.00000 -0.00000 1.89855 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 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1.92895 A55 2.14082 0.00000 0.00000 0.00002 0.00002 2.14084 A56 2.21341 -0.00000 -0.00000 -0.00002 -0.00002 2.21339 A57 1.92152 -0.00000 0.00000 -0.00001 -0.00001 1.92152 A58 2.11191 0.00000 -0.00000 0.00001 0.00001 2.11192 A59 2.24966 0.00000 0.00000 -0.00001 -0.00000 2.24965 A60 2.06886 -0.00000 -0.00000 -0.00000 -0.00000 2.06886 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12920 0.00000 0.00000 0.00001 0.00001 2.12921 A63 2.12277 -0.00000 0.00000 -0.00001 -0.00001 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07774 0.00000 -0.00000 0.00000 0.00000 2.07774 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00001 0.00001 2.12333 A68 2.15546 0.00000 -0.00000 -0.00000 -0.00001 2.15545 A69 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A71 2.07492 0.00000 -0.00000 0.00001 0.00000 2.07492 A72 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A73 2.07554 0.00000 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3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00001 -0.00141 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12984 0.00000 0.00000 0.00001 0.00001 -3.12983 D102 0.02592 0.00000 -0.00000 0.00003 0.00003 0.02595 D103 0.00994 0.00000 -0.00000 0.00002 0.00001 0.00995 D104 -3.11748 0.00000 -0.00000 0.00004 0.00003 -3.11745 D105 3.13169 -0.00000 -0.00000 -0.00001 -0.00001 3.13168 D106 -0.00847 -0.00000 -0.00000 -0.00001 -0.00002 -0.00849 D107 -0.00813 -0.00000 0.00000 -0.00002 -0.00001 -0.00814 D108 3.13489 -0.00000 0.00000 -0.00002 -0.00002 3.13487 D109 -0.00496 0.00000 0.00000 -0.00001 -0.00000 -0.00497 D110 -3.13974 0.00000 -0.00000 0.00000 0.00000 -3.13974 D111 3.12266 -0.00000 0.00000 -0.00002 -0.00002 3.12264 D112 -0.01212 -0.00000 0.00000 -0.00002 -0.00002 -0.01213 D113 0.00139 0.00000 -0.00000 0.00001 0.00000 0.00139 D114 -3.13864 0.00000 0.00000 0.00001 0.00001 -3.13863 D115 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 D116 0.00150 0.00000 0.00000 0.00001 0.00001 0.00152 D117 -0.00193 -0.00000 -0.00000 -0.00001 -0.00001 -0.00193 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13288 -0.00000 0.00000 -0.00001 -0.00001 3.13287 D120 -0.00557 -0.00000 0.00000 -0.00001 -0.00001 -0.00557 D121 0.00370 0.00000 0.00000 0.00001 0.00001 0.00371 D122 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13945 -0.00000 -0.00000 0.00000 0.00000 -3.13945 D124 -0.00100 -0.00000 0.00000 -0.00001 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000917 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-1.920389D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752224 -1.716912 2.594861 2 9 0 -3.548999 -0.961971 1.776631 3 9 0 -6.994118 -0.947412 -1.385881 4 8 0 -0.814777 0.224953 -1.275995 5 7 0 -2.101915 2.015384 0.698702 6 7 0 1.550916 -1.060917 0.252274 7 7 0 -1.836194 2.723541 -0.423142 8 7 0 -3.641938 3.569289 0.631781 9 7 0 8.616235 1.014727 -1.665572 10 6 0 -1.510505 -0.227559 -0.142411 11 6 0 -0.881044 -1.589897 0.279165 12 6 0 -1.350852 0.812404 0.994246 13 6 0 -2.997681 -0.432037 -0.467457 14 6 0 -0.814502 -2.562901 -0.902366 15 6 0 0.484297 -1.420851 0.894290 16 6 0 -3.942817 -0.785227 0.493528 17 6 0 -3.470395 -0.263513 -1.768794 18 6 0 2.651559 -0.990975 1.079623 19 6 0 -5.287141 -0.963972 0.218965 20 6 0 -4.810657 -0.433405 -2.097504 21 6 0 -3.185468 2.526059 1.303045 22 6 0 2.407015 -1.309737 2.386674 23 6 0 -5.697954 -0.780566 -1.092152 24 6 0 3.945280 -0.575420 0.504105 25 6 0 -2.786357 3.642895 -0.416167 26 6 0 5.143738 -0.717075 1.213641 27 6 0 3.978028 -0.023649 -0.781969 28 6 0 6.346597 -0.307915 0.660928 29 6 0 5.176129 0.386929 -1.345019 30 6 0 6.366429 0.247971 -0.623234 31 6 0 7.610779 0.671960 -1.200526 32 1 0 -1.537721 -2.008239 1.047507 33 1 0 -0.294356 1.072278 1.085290 34 1 0 -1.710264 0.424296 1.946343 35 1 0 -0.148985 -2.172507 -1.672844 36 1 0 -1.807680 -2.710434 -1.333240 37 1 0 -0.435082 -3.531190 -0.567504 38 1 0 -0.997074 1.175250 -1.371413 39 1 0 -2.754368 0.001246 -2.537051 40 1 0 -5.985182 -1.234371 1.000748 41 1 0 -5.166175 -0.300227 -3.111871 42 1 0 -3.593410 2.113676 2.214513 43 1 0 3.090612 -1.315407 3.222498 44 1 0 -2.856770 4.391382 -1.191898 45 1 0 5.146165 -1.162393 2.202550 46 1 0 3.049950 0.079245 -1.331848 47 1 0 7.271262 -0.422058 1.215129 48 1 0 5.194767 0.816069 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442967 0.000000 3 F 8.743240 4.676595 0.000000 4 O 4.605415 4.266531 6.290531 0.000000 5 N 5.066711 3.481469 6.087471 2.960033 0.000000 6 N 2.560459 5.323776 8.701382 3.096057 4.796468 7 N 5.960358 4.621223 6.403667 2.830829 1.353007 8 N 7.148864 4.674573 5.975673 4.776718 2.188783 9 N 9.351781 12.796446 15.735672 9.472038 11.021336 10 C 3.851074 2.894398 5.668723 1.404926 2.467394 11 C 2.836573 3.123249 6.368268 2.390940 3.829438 12 C 3.658187 2.931277 6.372473 2.405508 1.448656 13 C 5.009040 2.370805 4.132871 2.418769 2.855205 14 C 3.924401 4.149395 6.405564 2.812780 5.018122 15 C 1.746819 4.154104 7.832626 3.017682 4.305167 16 C 5.227527 1.353767 3.587328 3.733137 3.357743 17 C 6.243746 3.614425 3.609843 2.744770 3.626934 18 C 2.535824 6.239679 9.955888 4.363818 5.637270 19 C 6.533432 2.333981 2.342984 4.863177 4.387753 20 C 7.389947 4.108538 2.353320 4.132235 4.599198 21 C 5.931020 3.538755 5.813875 4.191266 1.341680 22 C 1.716819 5.997267 10.136309 5.113743 5.851165 23 C 7.488364 3.588988 1.339461 4.989016 4.894486 24 C 3.983700 7.611371 11.107694 5.144657 6.581694 25 C 7.093333 5.157013 6.302105 4.038411 2.088106 26 C 4.710928 8.714391 12.415238 6.526071 7.760862 27 C 4.967487 8.005187 11.027513 4.824608 6.581470 28 C 6.084602 9.979750 13.511960 7.437802 8.762220 29 C 6.286472 9.364405 12.243245 5.993492 7.732954 30 C 6.762854 10.273219 13.435580 7.210849 8.751235 31 C 8.194598 11.665070 14.695569 8.437743 9.987406 32 H 2.779032 2.381499 6.067866 3.302795 4.077931 33 H 3.339717 3.899849 7.421095 2.562121 2.075131 34 H 3.327040 2.309001 6.395656 3.350388 2.059504 35 H 4.385550 4.992433 6.959818 2.519640 5.193901 36 H 4.792721 3.969965 5.478153 3.099296 5.152545 37 H 3.834299 4.668227 7.096944 3.841190 5.928414 38 H 5.211139 4.581508 6.361639 0.972318 2.492363 39 H 6.448626 4.490778 4.494511 2.324290 3.866852 40 H 6.940221 2.571222 2.606970 5.834918 5.072662 41 H 8.342735 5.191398 2.596010 4.751939 5.410380 42 H 5.805394 3.106979 5.822192 4.844763 2.128827 43 H 2.454220 6.804402 11.093889 6.153146 6.665287 44 H 8.042116 6.160335 6.757071 4.640683 3.128824 45 H 4.446135 8.707896 12.661340 7.039732 8.055711 46 H 4.891295 7.368372 10.096547 3.867876 5.866300 47 H 6.788090 10.848265 14.510077 8.485773 9.698674 48 H 7.106974 9.826745 12.352729 6.131640 7.994756 6 7 8 9 10 6 N 0.000000 7 N 5.123556 0.000000 8 N 6.967680 2.255851 0.000000 9 N 7.609544 10.663815 12.730532 0.000000 10 C 3.197274 2.982260 4.422492 10.315724 0.000000 11 C 2.488971 4.473398 5.862088 10.038147 1.558818 12 C 3.532720 2.428372 3.602898 10.317868 1.548871 13 C 4.647929 3.362839 4.199286 11.764849 1.535956 14 C 3.030571 5.405551 6.924721 10.115371 2.552602 15 C 1.295922 4.929127 6.480450 8.866417 2.545178 16 C 5.505934 4.193995 4.367088 12.869784 2.575180 17 C 5.471210 3.661132 4.525767 12.154472 2.547074 18 C 1.378700 6.016300 7.784901 6.865588 4.404424 19 C 6.838826 5.091079 4.840203 14.169355 3.864696 20 C 6.810642 4.649433 4.983619 13.511665 3.841323 21 C 6.033560 2.199832 1.321851 12.262830 3.532316 22 C 2.313111 6.493629 7.967081 7.770344 4.786893 23 C 7.377818 5.257331 5.110811 14.437725 4.329267 24 C 2.456034 6.720742 8.646432 5.390166 5.504960 25 C 6.433087 1.322147 1.354855 11.768067 4.084502 26 C 3.735080 7.952128 9.792833 4.831899 6.808631 27 C 2.834864 6.440573 8.542352 4.834454 5.529431 28 C 4.871608 8.793350 10.714681 3.509023 7.898472 29 C 4.217791 7.448643 9.580890 3.511584 6.821652 30 C 5.066445 8.570385 10.619493 2.595383 7.905910 31 C 6.468031 9.698381 11.763312 1.159612 9.226406 32 H 3.327085 4.964034 5.975732 10.936268 2.141837 33 H 2.940997 2.716487 4.200838 9.325727 2.162370 34 H 3.963714 3.304064 3.917961 10.955872 2.197205 35 H 2.798460 5.327262 7.104946 9.326714 2.824675 36 H 4.063857 5.509735 6.830867 11.074533 2.769667 37 H 3.273908 6.411366 7.882831 10.188104 3.500174 38 H 3.758864 2.000136 4.091395 9.619148 1.934407 39 H 5.238702 3.566867 4.853886 11.448897 2.708108 40 H 7.575161 5.908183 5.357432 15.012298 4.726861 41 H 7.550857 5.240344 5.595658 13.920335 4.710297 42 H 6.355511 3.227533 2.150862 12.858390 3.921093 43 H 3.355243 7.340109 8.712021 7.736618 5.803129 44 H 7.158275 2.101013 2.148984 11.968960 4.924273 45 H 4.091416 8.411187 10.103805 5.634147 7.119270 46 H 2.460999 5.629604 7.798565 5.654205 4.722991 47 H 5.835888 9.773663 11.634822 3.488803 8.888205 48 H 4.850024 7.533178 9.721188 3.493039 7.133094 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525517 2.529280 0.000000 14 C 1.532051 3.908644 3.081558 0.000000 15 C 1.507022 2.892264 3.867336 2.493819 0.000000 16 C 3.172995 3.085680 1.393383 3.859404 4.490431 17 C 3.557832 3.644784 1.394754 3.618239 4.906225 18 C 3.671339 4.390759 5.883858 4.291016 2.217243 19 C 4.450741 4.387590 2.448623 4.880416 5.828748 20 C 4.735809 4.804290 2.438019 4.683200 6.161365 21 C 4.826986 2.529384 3.452575 6.031818 5.404845 22 C 3.915536 4.534744 6.174720 4.771413 2.436473 23 C 5.073277 5.078179 2.793419 5.202003 6.525040 24 C 4.936919 5.496845 7.012076 5.346379 3.584048 25 C 5.612114 3.472985 4.080731 6.529664 6.168955 26 C 6.158983 6.675863 8.318056 6.586744 4.723100 27 C 5.214376 5.678986 6.994728 5.425002 4.119244 28 C 7.350376 7.785688 9.412980 7.668781 5.971569 29 C 6.575345 6.946558 8.261476 6.692167 5.504167 30 C 7.531133 7.905141 9.390061 7.716521 6.299787 31 C 8.911596 9.227545 10.690913 9.029872 7.717179 32 H 1.093885 2.827327 2.628881 2.152371 2.111175 33 H 2.842748 1.091791 3.461496 4.175627 2.618869 34 H 2.743003 1.089171 2.866563 4.223847 3.054093 35 H 2.164645 4.179420 3.549263 1.090393 2.748857 36 H 2.171199 4.246913 2.712338 1.092621 3.446459 37 H 2.164335 4.705795 4.022646 1.092555 2.726835 38 H 3.222408 2.419330 2.720834 3.771885 3.750682 39 H 3.737935 3.885601 2.128416 3.606956 4.928024 40 H 5.167136 5.066196 3.424109 5.667694 6.473042 41 H 5.614688 5.714441 3.422377 5.379467 7.016621 42 H 4.981863 2.865559 3.745466 6.269581 5.555499 43 H 4.951021 5.405487 7.173802 5.815554 3.496362 44 H 6.468634 4.456018 4.879553 7.253740 7.021180 45 H 6.341090 6.897177 8.601429 6.865237 4.848850 46 H 4.564440 5.031431 6.130451 4.700998 3.713294 47 H 8.288545 8.712838 10.405883 8.628243 6.867563 48 H 7.040336 7.346093 8.495995 7.042494 6.136418 16 17 18 19 20 16 C 0.000000 17 C 2.369276 0.000000 18 C 6.623567 6.791245 0.000000 19 C 1.383670 2.782516 7.985263 0.000000 20 C 2.755063 1.390401 8.129557 2.423750 0.000000 21 C 3.491921 4.159218 6.818382 4.215753 4.792014 22 C 6.646765 7.273683 1.367404 8.001160 8.542283 23 C 2.365356 2.384786 8.629904 1.386157 1.385117 24 C 7.890894 7.762448 1.475676 9.244992 9.135369 25 C 4.666178 4.190172 7.299389 5.280203 4.851897 26 C 9.115300 9.127099 2.510764 10.481106 10.494481 27 C 8.058950 7.517338 2.482089 9.366399 8.896039 28 C 10.301839 10.113301 3.780897 11.660601 11.493868 29 C 9.376000 8.681304 3.761776 10.665411 10.048635 30 C 10.420902 9.916504 4.270242 11.746651 11.294468 31 C 11.767701 11.135101 5.705988 13.078516 12.502739 32 H 2.754475 3.835473 4.311140 3.979338 4.804509 33 H 4.136638 4.474077 3.596590 5.461203 5.726625 34 H 2.925391 4.168140 4.666873 4.207752 5.167280 35 H 4.583762 3.832132 4.100627 5.607152 4.993596 36 H 3.406217 2.990276 5.353808 4.191196 3.845365 37 H 4.579334 4.618868 4.323548 5.545415 5.575198 38 H 3.999860 2.888818 4.900269 5.050767 4.202189 39 H 3.348934 1.083056 6.579429 3.865515 2.147195 40 H 2.151803 3.864852 8.640530 1.082386 3.408844 41 H 3.838064 2.163532 8.897344 3.398478 1.083084 42 H 3.389324 4.640356 7.065867 4.040155 5.153911 43 H 7.562902 8.310614 2.211320 8.906822 9.566107 44 H 5.551346 4.730475 8.029400 6.047896 5.283594 45 H 9.255949 9.530198 2.741059 10.622046 10.870151 46 H 7.278605 6.543952 2.668198 8.544028 7.914428 47 H 11.243139 11.149536 4.656574 12.609501 12.527826 48 H 9.700041 8.750844 4.629249 10.935691 10.086064 21 22 23 24 25 21 C 0.000000 22 C 6.867565 0.000000 23 C 4.794093 8.835880 0.000000 24 C 7.816971 2.539596 9.776609 0.000000 25 C 2.088613 7.704259 5.338667 7.997251 0.000000 26 C 8.938768 3.035936 11.084358 1.399932 9.195218 27 C 7.884413 3.763297 9.710497 1.399825 7.702874 28 C 9.965138 4.416124 12.180636 2.421255 10.008991 29 C 9.027980 4.946938 10.939500 2.420818 8.652472 30 C 10.006946 5.211809 12.117224 2.794786 9.764317 31 C 11.236748 6.623766 13.388202 4.230556 10.841684 32 H 4.831172 4.224005 4.836616 5.693115 5.969653 33 H 3.243366 3.829491 6.113359 4.585542 3.882334 34 H 2.647161 4.489182 5.156144 5.921542 4.135071 35 H 6.336614 4.874136 5.750283 4.904366 6.507986 36 H 6.022388 5.793391 4.349338 6.405519 6.493353 37 H 6.910415 4.662568 5.961460 5.391891 7.551086 38 H 3.710320 5.646787 5.099164 5.568597 3.194261 39 H 4.615936 7.252698 3.371003 7.380140 4.214354 40 H 4.697937 8.506200 2.160710 9.964685 6.002321 41 H 5.603800 9.413093 2.143077 9.806612 5.336531 42 H 1.080394 6.910463 4.872348 8.184655 3.148067 43 H 7.604626 1.079786 9.805159 2.944095 8.506669 44 H 3.132446 8.544962 5.901806 8.591474 1.080254 45 H 9.155866 2.749282 11.340007 2.161337 9.637084 46 H 7.197916 4.021199 8.793324 2.144977 6.899315 47 H 10.864729 5.081475 13.177733 3.404590 10.969990 48 H 9.296622 5.885231 11.079655 3.404222 8.682857 26 27 28 29 30 26 C 0.000000 27 C 2.412919 0.000000 28 C 1.385559 2.787989 0.000000 29 C 2.786865 1.386018 2.424176 0.000000 30 C 2.408401 2.409032 1.399455 1.398963 0.000000 31 C 3.720741 3.722357 2.454246 2.455533 1.435771 32 H 6.807099 6.140771 8.074838 7.519095 8.387935 33 H 5.726353 4.789674 6.796122 6.025140 6.925648 34 H 6.986911 6.324635 8.191547 7.632618 8.477428 35 H 6.201855 4.737455 7.149530 5.917349 7.029297 36 H 7.666962 6.402900 8.731612 7.639855 8.721946 37 H 6.497304 5.641310 7.608529 6.887806 7.781113 38 H 6.926252 5.151353 7.762712 6.223390 7.459276 39 H 8.772899 6.957448 9.651436 8.028852 9.322688 40 H 11.142970 10.193599 12.371199 11.519812 12.545794 41 H 11.188303 9.440412 12.115197 10.514618 11.810792 42 H 9.238650 8.418654 10.348018 9.620641 10.522930 43 H 2.934081 4.300221 4.263580 5.301842 5.288173 44 H 9.792399 8.147085 10.498491 8.977001 10.127124 45 H 1.084553 3.401270 2.132550 3.871245 3.385739 46 H 3.390810 1.083643 3.871555 2.148367 3.395532 47 H 2.147882 3.872018 1.084054 3.405643 2.155746 48 H 3.870971 2.148097 3.405597 1.084119 2.155046 31 32 33 34 35 31 C 0.000000 32 H 9.794497 0.000000 33 H 8.238711 3.322193 0.000000 34 H 9.841035 2.599020 1.779350 0.000000 35 H 8.278165 3.058739 4.261111 4.720117 0.000000 36 H 10.008276 2.496781 4.737969 4.537807 1.776504 37 H 9.099619 2.478599 4.893204 4.857097 1.774725 38 H 8.624247 4.034610 2.557304 3.475640 3.466641 39 H 10.472461 4.285711 4.507785 4.622764 3.501440 40 H 13.904310 4.514528 6.141113 4.681906 6.487633 41 H 12.955653 5.777838 6.575299 6.168775 5.545127 42 H 11.801478 4.751625 3.639150 2.544044 6.734017 43 H 6.629078 5.160627 4.661191 5.263416 5.932452 44 H 11.108724 6.907240 4.771583 5.186598 7.116744 45 H 4.584768 6.835489 5.986759 7.042289 6.639098 46 H 4.601056 5.573656 4.244179 5.790098 3.926812 47 H 2.673488 8.952220 7.712877 9.050901 8.152578 48 H 2.675298 8.048670 6.475457 8.136903 6.158970 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969520 4.807566 0.000000 39 H 3.114256 4.662222 2.413521 0.000000 40 H 5.007772 6.207930 6.026163 4.947820 0.000000 41 H 4.500235 6.268666 4.752645 2.497622 4.296164 42 H 6.248794 7.041248 4.525536 5.267230 4.289897 43 H 6.833309 5.630659 6.634498 8.310823 9.344130 44 H 7.180276 8.307923 3.719435 4.592734 6.800276 45 H 7.953251 6.665936 7.481789 9.286350 11.196266 46 H 5.601686 5.075915 4.192993 5.928634 9.423385 47 H 9.703507 8.498954 8.809482 10.713137 13.283039 48 H 7.904738 7.330556 6.277488 7.993207 11.847316 41 42 43 44 45 41 H 0.000000 42 H 6.055649 0.000000 43 H 10.456068 7.579631 0.000000 44 H 5.570533 4.163439 9.350170 0.000000 45 H 11.633175 9.333431 2.299783 10.315700 0.000000 46 H 8.415295 7.800630 4.763274 7.314605 4.292756 47 H 13.169192 11.201331 4.722863 11.469090 2.457465 48 H 10.449420 9.983145 6.317959 8.884210 4.955317 46 47 48 46 H 0.000000 47 H 4.955591 0.000000 48 H 2.482005 4.299611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832927 0.0629032 0.0598306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6360953964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5939249700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 0.000001 0.000004 Rot= 1.000000 0.000008 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3445 3029. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 5 cycles NFock= 5 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 -0.000001162 -0.000003654 -0.000005788 2 9 -0.000001277 -0.000000783 -0.000002676 3 9 -0.000000013 0.000000947 0.000000578 4 8 0.000003232 0.000000674 -0.000000824 5 7 0.000001860 -0.000000188 0.000005163 6 7 0.000003426 0.000001305 -0.000000384 7 7 0.000001096 0.000001328 -0.000001790 8 7 0.000000094 -0.000005105 -0.000000545 9 7 0.000000009 0.000001347 0.000000264 10 6 -0.000001796 -0.000002019 0.000003248 11 6 -0.000002017 0.000002467 -0.000000684 12 6 -0.000000929 -0.000000200 -0.000000002 13 6 -0.000000426 0.000000699 -0.000006646 14 6 0.000000766 -0.000001983 -0.000004304 15 6 -0.000000466 -0.000001445 0.000004272 16 6 -0.000003037 -0.000002558 0.000005941 17 6 0.000000158 0.000001435 0.000000789 18 6 -0.000003853 -0.000003928 -0.000004295 19 6 0.000003422 0.000000244 0.000001513 20 6 -0.000002519 0.000001082 0.000001007 21 6 0.000000404 -0.000002287 0.000004529 22 6 0.000002163 0.000000717 0.000002653 23 6 0.000000760 0.000001484 -0.000004217 24 6 0.000001101 -0.000000519 -0.000000150 25 6 -0.000001055 0.000004134 0.000005463 26 6 0.000003215 -0.000000997 0.000000101 27 6 -0.000000841 0.000002520 -0.000003402 28 6 -0.000001851 -0.000002043 0.000003099 29 6 -0.000000444 0.000000234 0.000001559 30 6 0.000000962 0.000001850 -0.000003283 31 6 -0.000001417 0.000000211 0.000000917 32 1 0.000000918 -0.000000591 -0.000001593 33 1 -0.000000079 -0.000000577 0.000000590 34 1 0.000000248 -0.000001162 0.000000254 35 1 0.000000075 0.000001412 -0.000001177 36 1 0.000000355 0.000001369 -0.000001301 37 1 -0.000000669 0.000000827 -0.000001902 38 1 -0.000001605 0.000001289 0.000001055 39 1 0.000000770 0.000001737 0.000000905 40 1 -0.000000612 -0.000000917 -0.000000390 41 1 -0.000000260 0.000002098 -0.000000110 42 1 -0.000000268 0.000000272 0.000002250 43 1 0.000000573 -0.000001351 -0.000001319 44 1 0.000000446 0.000000540 0.000002680 45 1 -0.000000244 -0.000001618 -0.000001403 46 1 0.000000653 0.000000627 0.000000276 47 1 0.000000554 -0.000000873 -0.000000515 48 1 -0.000000417 0.000001947 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000002090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004349 RMS 0.000000932 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= -2.02D-09 DEPred=-1.92D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.05D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00176 0.00330 0.00340 0.00534 0.00680 Eigenvalues --- 0.00790 0.01003 0.01279 0.01516 0.01556 Eigenvalues --- 0.01745 0.01807 0.01857 0.02086 0.02100 Eigenvalues --- 0.02127 0.02152 0.02161 0.02174 0.02189 Eigenvalues --- 0.02190 0.02204 0.02211 0.02217 0.02218 Eigenvalues --- 0.02248 0.02263 0.02278 0.02287 0.02302 Eigenvalues --- 0.02466 0.02487 0.02515 0.02814 0.03430 Eigenvalues --- 0.03875 0.04716 0.04897 0.05109 0.05562 Eigenvalues --- 0.05631 0.05692 0.05834 0.06401 0.06615 Eigenvalues --- 0.07520 0.07961 0.08146 0.09294 0.12710 Eigenvalues --- 0.14957 0.15433 0.15910 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16023 0.16095 0.16118 0.16444 0.17125 Eigenvalues --- 0.17673 0.18907 0.20231 0.21966 0.22297 Eigenvalues --- 0.22725 0.23083 0.23515 0.24012 0.24192 Eigenvalues --- 0.24371 0.24673 0.24835 0.25001 0.25056 Eigenvalues --- 0.25193 0.25340 0.25919 0.26333 0.26920 Eigenvalues --- 0.27444 0.28917 0.29167 0.30307 0.31156 Eigenvalues --- 0.31498 0.32562 0.33025 0.34066 0.34513 Eigenvalues --- 0.34591 0.34644 0.34789 0.34903 0.35206 Eigenvalues --- 0.35451 0.35492 0.35495 0.35593 0.35641 Eigenvalues --- 0.35699 0.35849 0.36000 0.36068 0.36236 Eigenvalues --- 0.36687 0.40244 0.40540 0.41979 0.42661 Eigenvalues --- 0.43158 0.43438 0.45014 0.45807 0.46658 Eigenvalues --- 0.46740 0.46968 0.47615 0.47726 0.47826 Eigenvalues --- 0.48329 0.49644 0.49857 0.51749 0.52331 Eigenvalues --- 0.53254 0.53441 0.56021 0.56428 0.61173 Eigenvalues --- 0.62692 0.65928 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.29300390D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50746 -0.50746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008828 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 3.30101 -0.00000 -0.00001 -0.00001 -0.00001 3.30100 R2 3.24432 0.00000 0.00000 0.00000 0.00001 3.24432 R3 2.55825 -0.00000 -0.00000 -0.00000 -0.00001 2.55824 R4 2.53122 -0.00000 0.00001 -0.00000 0.00001 2.53122 R5 2.65493 0.00000 0.00000 0.00000 0.00001 2.65493 R6 1.83741 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55681 0.00000 0.00000 0.00001 0.00001 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 0.00000 2.44894 R11 2.60536 -0.00000 -0.00000 -0.00000 -0.00001 2.60536 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 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3.14155 D116 0.00152 0.00000 0.00001 0.00000 0.00001 0.00153 D117 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13287 -0.00000 -0.00001 -0.00000 -0.00001 3.13286 D120 -0.00557 -0.00000 -0.00000 -0.00000 -0.00001 -0.00558 D121 0.00371 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000531 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-9.269171D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752240 -1.716889 2.594869 2 9 0 -3.549002 -0.962006 1.776650 3 9 0 -6.994139 -0.947357 -1.385839 4 8 0 -0.814781 0.224920 -1.275992 5 7 0 -2.101912 2.015386 0.698675 6 7 0 1.550932 -1.060938 0.252275 7 7 0 -1.836171 2.723534 -0.423176 8 7 0 -3.642003 3.569214 0.631641 9 7 0 8.616249 1.014741 -1.665556 10 6 0 -1.510509 -0.227579 -0.142397 11 6 0 -0.881034 -1.589906 0.279184 12 6 0 -1.350854 0.812406 0.994238 13 6 0 -2.997688 -0.432056 -0.467441 14 6 0 -0.814492 -2.562917 -0.902345 15 6 0 0.484311 -1.420849 0.894303 16 6 0 -3.942820 -0.785247 0.493552 17 6 0 -3.470406 -0.263509 -1.768771 18 6 0 2.651569 -0.990969 1.079623 19 6 0 -5.287148 -0.963966 0.218991 20 6 0 -4.810674 -0.433377 -2.097475 21 6 0 -3.185503 2.526035 1.302967 22 6 0 2.407022 -1.309660 2.386692 23 6 0 -5.697964 -0.780537 -1.092121 24 6 0 3.945291 -0.575421 0.504102 25 6 0 -2.786365 3.642860 -0.416253 26 6 0 5.143766 -0.717225 1.213581 27 6 0 3.978021 -0.023505 -0.781910 28 6 0 6.346625 -0.308059 0.660877 29 6 0 5.176125 0.387078 -1.344949 30 6 0 6.366443 0.247979 -0.623221 31 6 0 7.610794 0.671977 -1.200505 32 1 0 -1.537696 -2.008261 1.047533 33 1 0 -0.294358 1.072283 1.085279 34 1 0 -1.710269 0.424317 1.946343 35 1 0 -0.148954 -2.172537 -1.672813 36 1 0 -1.807668 -2.710427 -1.333233 37 1 0 -0.435099 -3.531213 -0.567474 38 1 0 -0.997066 1.175221 -1.371411 39 1 0 -2.754375 0.001250 -2.537024 40 1 0 -5.985187 -1.234365 1.000775 41 1 0 -5.166197 -0.300180 -3.111838 42 1 0 -3.593475 2.113675 2.214433 43 1 0 3.090614 -1.315262 3.222520 44 1 0 -2.856779 4.391325 -1.192005 45 1 0 5.146199 -1.162674 2.202431 46 1 0 3.049931 0.079492 -1.331751 47 1 0 7.271305 -0.422319 1.215031 48 1 0 5.194751 0.816333 -2.340293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442973 0.000000 3 F 8.743260 4.676592 0.000000 4 O 4.605404 4.266542 6.290529 0.000000 5 N 5.066716 3.481517 6.087440 2.960031 0.000000 6 N 2.560455 5.323799 8.701411 3.096068 4.796489 7 N 5.960355 4.621280 6.403654 2.830831 1.353012 8 N 7.148882 4.674574 5.975487 4.776667 2.188780 9 N 9.351773 12.796470 15.735700 9.472059 11.021336 10 C 3.851065 2.894405 5.668723 1.404930 2.467398 11 C 2.836566 3.123254 6.368298 2.390933 3.829445 12 C 3.658190 2.931307 6.372456 2.405506 1.448657 13 C 5.009041 2.370810 4.132869 2.418771 2.855208 14 C 3.924401 4.149395 6.405609 2.812765 5.018124 15 C 1.746811 4.154117 7.832653 3.017678 4.305175 16 C 5.227531 1.353764 3.587329 3.733142 3.357762 17 C 6.243749 3.614427 3.609844 2.744765 3.626903 18 C 2.535820 6.239693 9.955907 4.363817 5.637275 19 C 6.533444 2.333979 2.342983 4.863177 4.387752 20 C 7.389960 4.108541 2.353321 4.132233 4.599162 21 C 5.931040 3.538776 5.813762 4.191239 1.341679 22 C 1.716822 5.997269 10.136325 5.113728 5.851138 23 C 7.488377 3.588986 1.339465 4.989011 4.894459 24 C 3.983696 7.611390 11.107715 5.144664 6.581702 25 C 7.093341 5.157056 6.302027 4.038391 2.088112 26 C 4.710922 8.714424 12.415259 6.526093 7.760936 27 C 4.967480 8.005191 11.027534 4.824602 6.581397 28 C 6.084594 9.979781 13.511984 7.437827 8.762283 29 C 6.286463 9.364415 12.243272 5.993497 7.732892 30 C 6.762846 10.273242 13.435608 7.210869 8.751238 31 C 8.194591 11.665094 14.695600 8.437765 9.987407 32 H 2.779020 2.381515 6.067914 3.302797 4.077962 33 H 3.339717 3.899876 7.421080 2.562122 2.075128 34 H 3.327056 2.309032 6.395639 3.350388 2.059504 35 H 4.385530 4.992445 6.959883 2.519642 5.193910 36 H 4.792727 3.969962 5.478199 3.099252 5.152527 37 H 3.834313 4.668204 7.096973 3.841184 5.928419 38 H 5.211118 4.581529 6.361637 0.972319 2.492352 39 H 6.448619 4.490778 4.494516 2.324275 3.866808 40 H 6.940237 2.571218 2.606968 5.834919 5.072670 41 H 8.342749 5.191401 2.596012 4.751934 5.410333 42 H 5.805445 3.107000 5.822060 4.844750 2.128836 43 H 2.454230 6.804398 11.093897 6.153120 6.665233 44 H 8.042121 6.160376 6.756984 4.640661 3.128831 45 H 4.446126 8.707932 12.661352 7.039754 8.055834 46 H 4.891290 7.368365 10.096568 3.867850 5.866157 47 H 6.788084 10.848305 14.510102 8.485806 9.698774 48 H 7.106965 9.826745 12.352757 6.131638 7.994644 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967697 2.255846 0.000000 9 N 7.609548 10.663797 12.730561 0.000000 10 C 3.197292 2.982275 4.422447 10.315745 0.000000 11 C 2.488974 4.473407 5.862055 10.038157 1.558815 12 C 3.532746 2.428376 3.602892 10.317877 1.548870 13 C 4.647949 3.362861 4.199201 11.764872 1.535958 14 C 3.030565 5.405552 6.924663 10.115384 2.552599 15 C 1.295923 4.929128 6.480447 8.866419 2.545181 16 C 5.505955 4.194032 4.367022 12.869806 2.575183 17 C 5.471230 3.661117 4.525614 12.154497 2.547073 18 C 1.378696 6.016291 7.784922 6.865587 4.404429 19 C 6.838849 5.091098 4.840093 14.169377 3.864696 20 C 6.810668 4.649412 4.983433 13.511693 3.841325 21 C 6.033585 2.199834 1.321852 12.262850 3.532290 22 C 2.313112 6.493589 7.967077 7.770331 4.786882 23 C 7.377840 5.257323 5.110642 14.437747 4.329264 24 C 2.456033 6.720733 8.646461 5.390165 5.504971 25 C 6.433101 1.322148 1.354852 11.768065 4.084495 26 C 3.735063 7.952189 9.792954 4.831901 6.808656 27 C 2.834884 6.440477 8.542278 4.834454 5.529428 28 C 4.871596 8.793400 10.714793 3.509028 7.898498 29 C 4.217807 7.448557 9.580829 3.511581 6.821657 30 C 5.066449 8.570372 10.619523 2.595383 7.905929 31 C 6.468036 9.698365 11.763341 1.159611 9.226427 32 H 3.327082 4.964066 5.975725 10.936269 2.141845 33 H 2.941025 2.716478 4.200854 9.325735 2.162372 34 H 3.963746 3.304068 3.917960 10.955883 2.197204 35 H 2.798434 5.327271 7.104900 9.326713 2.824689 36 H 4.063846 5.509714 6.830769 11.074536 2.769644 37 H 3.273922 6.411372 7.882776 10.188149 3.500170 38 H 3.758864 2.000131 4.091346 9.619153 1.934411 39 H 5.238713 3.566831 4.853729 11.448918 2.708100 40 H 7.575185 5.908210 5.357345 15.012320 4.726861 41 H 7.550883 5.240308 5.595446 13.920365 4.710298 42 H 6.355561 3.227541 2.150854 12.858434 3.921080 43 H 3.355243 7.340040 8.711996 7.736591 5.803107 44 H 7.158285 2.101015 2.148983 11.968957 4.924266 45 H 4.091381 8.411297 10.103991 5.634155 7.119296 46 H 2.461040 5.629429 7.798400 5.654202 4.722972 47 H 5.835872 9.773752 11.634989 3.488810 8.888239 48 H 4.850048 7.533035 9.721058 3.493034 7.133092 11 12 13 14 15 11 C 0.000000 12 C 2.550125 0.000000 13 C 2.525527 2.529279 0.000000 14 C 1.532054 3.908646 3.081566 0.000000 15 C 1.507023 2.892274 3.867347 2.493823 0.000000 16 C 3.173006 3.085688 1.393387 3.859414 4.490444 17 C 3.557850 3.644765 1.394751 3.618266 4.906240 18 C 3.671337 4.390768 5.883867 4.291014 2.217239 19 C 4.450760 4.387587 2.448621 4.880440 5.828767 20 C 4.735836 4.804271 2.438018 4.683241 6.161388 21 C 4.826974 2.529382 3.452524 6.031793 5.404853 22 C 3.915539 4.534724 6.174719 4.771433 2.436474 23 C 5.073300 5.078162 2.793413 5.202037 6.525060 24 C 4.936921 5.496858 7.012090 5.346379 3.584046 25 C 5.612108 3.472988 4.080713 6.529642 6.168957 26 C 6.158968 6.675925 8.318078 6.586696 4.723086 27 C 5.214399 5.678940 6.994735 5.425062 4.119256 28 C 7.350366 7.785741 9.413005 7.668745 5.971559 29 C 6.575368 6.946522 8.261490 6.692224 5.504178 30 C 7.531141 7.905152 9.390083 7.716533 6.299789 31 C 8.911608 9.227555 10.690938 9.029889 7.717183 32 H 1.093885 2.827350 2.628905 2.152369 2.111171 33 H 2.842751 1.091791 3.461498 4.175628 2.618875 34 H 2.743017 1.089171 2.866561 4.223861 3.054113 35 H 2.164646 4.179427 3.549293 1.090393 2.748844 36 H 2.171199 4.246899 2.712327 1.092621 3.446461 37 H 2.164338 4.705802 4.022640 1.092555 2.726856 38 H 3.222399 2.419318 2.720843 3.771873 3.750669 39 H 3.737943 3.885571 2.128411 3.606976 4.928029 40 H 5.167154 5.066198 3.424108 5.667716 6.473061 41 H 5.614717 5.714416 3.422377 5.379514 7.016645 42 H 4.981871 2.865576 3.745418 6.269575 5.555533 43 H 4.951025 5.405446 7.173791 5.815584 3.496363 44 H 6.468624 4.456022 4.879534 7.253710 7.021178 45 H 6.341053 6.897273 8.601448 6.865141 4.848820 46 H 4.564482 5.031332 6.130449 4.701115 3.713321 47 H 8.288529 8.712917 10.405913 8.628184 6.867548 48 H 7.040370 7.346023 8.496005 7.042586 6.136435 16 17 18 19 20 16 C 0.000000 17 C 2.369281 0.000000 18 C 6.623577 6.791254 0.000000 19 C 1.383670 2.782515 7.985277 0.000000 20 C 2.755069 1.390403 8.129572 2.423751 0.000000 21 C 3.491886 4.159122 6.818403 4.215687 4.791900 22 C 6.646765 7.273683 1.367405 8.001168 8.542293 23 C 2.365357 2.384783 8.629917 1.386157 1.385114 24 C 7.890909 7.762461 1.475677 9.245009 9.135388 25 C 4.666183 4.190099 7.299393 5.280180 4.851808 26 C 9.115323 9.127115 2.510762 10.481129 10.494500 27 C 8.058956 7.517351 2.482089 9.366410 8.896059 28 C 10.301864 10.113322 3.780893 11.660624 11.493891 29 C 9.376012 8.681324 3.761775 10.665426 10.048662 30 C 10.420924 9.916527 4.270241 11.746673 11.294495 31 C 11.767725 11.135127 5.705987 13.078540 12.502769 32 H 2.754502 3.835504 4.311131 3.979375 4.804552 33 H 4.136645 4.474061 3.596600 5.461201 5.726609 34 H 2.925394 4.168124 4.666891 4.207748 5.167264 35 H 4.583790 3.832185 4.100602 5.607193 4.993661 36 H 3.406221 2.990284 5.353803 4.191218 3.845396 37 H 4.579324 4.618884 4.323574 5.545418 5.575226 38 H 3.999873 2.888814 4.900254 5.050773 4.202185 39 H 3.348936 1.083056 6.579428 3.865515 2.147200 40 H 2.151801 3.864851 8.640546 1.082387 3.408845 41 H 3.838069 2.163535 8.897360 3.398480 1.083083 42 H 3.389280 4.640265 7.065918 4.040073 5.153795 43 H 7.562895 8.310605 2.211319 8.906823 9.566108 44 H 5.551350 4.730399 8.029402 6.047871 5.283496 45 H 9.255971 9.530206 2.741050 10.622064 10.870161 46 H 7.278604 6.543962 2.668203 8.544033 7.914448 47 H 11.243169 11.149558 4.656571 12.609529 12.527851 48 H 9.700048 8.750865 4.629248 10.935703 10.086092 21 22 23 24 25 21 C 0.000000 22 C 6.867558 0.000000 23 C 4.793988 8.835888 0.000000 24 C 7.816997 2.539592 9.776624 0.000000 25 C 2.088619 7.704234 5.338600 7.997258 0.000000 26 C 8.938873 3.035941 11.084376 1.399932 9.195307 27 C 7.884348 3.763280 9.710511 1.399825 7.702782 28 C 9.965232 4.416120 12.180656 2.421253 10.009070 29 C 9.027925 4.946918 10.939519 2.420815 8.652389 30 C 10.006969 5.211797 12.117246 2.794785 9.764320 31 C 11.236768 6.623754 13.388226 4.230555 10.841684 32 H 4.831185 4.224002 4.836658 5.693109 5.969674 33 H 3.243378 3.829463 6.113344 4.585556 3.882339 34 H 2.647162 4.489172 5.156128 5.921562 4.135076 35 H 6.336598 4.874131 5.750338 4.904343 6.507974 36 H 6.022334 5.793410 4.349370 6.405512 6.493300 37 H 6.910392 4.662623 5.961478 5.391920 7.551068 38 H 3.710290 5.646750 5.099160 5.568590 3.194238 39 H 4.615836 7.252689 3.371002 7.380144 4.214263 40 H 4.697889 8.506210 2.160711 9.964703 6.002313 41 H 5.603672 9.413104 2.143076 9.806630 5.336417 42 H 1.080394 6.910490 4.872231 8.184709 3.148069 43 H 7.604597 1.079786 9.805160 2.944085 8.506616 44 H 3.132451 8.544935 5.901734 8.591479 1.080254 45 H 9.156030 2.749299 11.340017 2.161335 9.637232 46 H 7.197774 4.021181 8.793336 2.144979 6.899136 47 H 10.864868 5.081477 13.177755 3.404589 10.970118 48 H 9.296509 5.885208 11.079674 3.404220 8.682706 26 27 28 29 30 26 C 0.000000 27 C 2.412922 0.000000 28 C 1.385557 2.787991 0.000000 29 C 2.786863 1.386018 2.424175 0.000000 30 C 2.408401 2.409034 1.399456 1.398963 0.000000 31 C 3.720742 3.722359 2.454249 2.455534 1.435772 32 H 6.807075 6.140785 8.074819 7.519110 8.387935 33 H 5.726429 4.789611 6.796185 6.025090 6.925657 34 H 6.986977 6.324598 8.191602 7.632589 8.477442 35 H 6.201781 4.737507 7.149471 5.917397 7.029292 36 H 7.666912 6.402944 8.731571 7.639897 8.721948 37 H 6.497263 5.641421 7.608505 6.887910 7.781155 38 H 6.926280 5.151305 7.762739 6.223356 7.459279 39 H 8.772906 6.957456 9.651448 8.028869 9.322706 40 H 11.142994 10.193609 12.371224 11.519827 12.545816 41 H 11.188320 9.440436 12.115219 10.514650 11.810821 42 H 9.238781 8.418620 10.348137 9.620615 10.522979 43 H 2.934097 4.300185 4.263577 5.301802 5.288148 44 H 9.792489 8.146987 10.498573 8.976912 10.127125 45 H 1.084554 3.401270 2.132552 3.871245 3.385742 46 H 3.390813 1.083644 3.871557 2.148368 3.395534 47 H 2.147881 3.872021 1.084055 3.405643 2.155747 48 H 3.870971 2.148096 3.405597 1.084120 2.155047 31 32 33 34 35 31 C 0.000000 32 H 9.794499 0.000000 33 H 8.238719 3.322207 0.000000 34 H 9.841047 2.599053 1.779352 0.000000 35 H 8.278166 3.058737 4.261112 4.720132 0.000000 36 H 10.008281 2.496791 4.737953 4.537810 1.776505 37 H 9.099667 2.478578 4.893217 4.857113 1.774726 38 H 8.624252 4.034616 2.557288 3.475630 3.466644 39 H 10.472483 4.285731 4.507758 4.622740 3.501491 40 H 13.904334 4.514563 6.141116 4.681907 6.487670 41 H 12.955686 5.777883 6.575277 6.168754 5.545200 42 H 11.801523 4.751657 3.639184 2.544066 6.734020 43 H 6.629050 5.160626 4.661138 5.263386 5.932454 44 H 11.108723 6.907258 4.771589 5.186604 7.116726 45 H 4.584774 6.835441 5.986880 7.042391 6.638974 46 H 4.601058 5.573690 4.244048 5.790018 3.926936 47 H 2.673490 8.952193 7.712972 9.050982 8.152493 48 H 2.675299 8.048697 6.475367 8.136843 6.159063 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969482 4.807561 0.000000 39 H 3.114252 4.662238 2.413503 0.000000 40 H 5.007796 6.207930 6.026170 4.947820 0.000000 41 H 4.500272 6.268704 4.752636 2.497630 4.296165 42 H 6.248760 7.041243 4.525518 5.267141 4.289829 43 H 6.833340 5.630732 6.634443 8.310804 9.344135 44 H 7.180213 8.307899 3.719415 4.592637 6.800266 45 H 7.953158 6.665826 7.481832 9.286347 11.196289 46 H 5.601778 5.076096 4.192897 5.928641 9.423390 47 H 9.703444 8.498895 8.809528 10.713151 13.283069 48 H 7.904813 7.330706 6.277430 7.993226 11.847325 41 42 43 44 45 41 H 0.000000 42 H 6.055519 0.000000 43 H 10.456071 7.579637 0.000000 44 H 5.570403 4.163439 9.350115 0.000000 45 H 11.633180 9.333623 2.299847 10.315850 0.000000 46 H 8.415321 7.800524 4.763232 7.314414 4.292757 47 H 13.169213 11.201496 4.722874 11.469223 2.457470 48 H 10.449456 9.983063 6.317910 8.884046 4.955317 46 47 48 46 H 0.000000 47 H 4.955594 0.000000 48 H 2.482004 4.299612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832970 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6367608464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5945902671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2882 1249. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 5 cycles NFock= 5 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 -0.000000671 0.000000760 -0.000001603 2 9 0.000000249 -0.000000743 -0.000001911 3 9 0.000002301 0.000001139 0.000000707 4 8 0.000002210 0.000001278 0.000000530 5 7 0.000003677 0.000000729 0.000002379 6 7 0.000001137 0.000001936 -0.000001581 7 7 0.000002726 0.000000575 0.000001108 8 7 0.000001916 0.000001970 0.000006297 9 7 0.000001707 0.000002301 -0.000000111 10 6 -0.000000866 -0.000000019 -0.000000001 11 6 -0.000001155 -0.000001007 -0.000000505 12 6 -0.000000319 0.000001018 0.000002022 13 6 0.000000467 0.000000308 -0.000002309 14 6 0.000000425 -0.000000857 -0.000003340 15 6 -0.000000487 -0.000003695 0.000000790 16 6 -0.000003053 -0.000001624 0.000002073 17 6 -0.000000967 0.000001076 -0.000000366 18 6 -0.000002216 -0.000000472 -0.000001574 19 6 0.000004137 -0.000000098 0.000002367 20 6 0.000000342 0.000001626 0.000000647 21 6 -0.000004855 -0.000002799 -0.000000090 22 6 0.000001523 -0.000003627 -0.000000113 23 6 -0.000003809 0.000000777 -0.000003573 24 6 0.000000525 -0.000000199 0.000000191 25 6 -0.000003376 -0.000002918 0.000002267 26 6 0.000001698 -0.000001459 0.000000769 27 6 0.000000160 0.000001663 -0.000002942 28 6 0.000000552 -0.000001315 0.000002120 29 6 -0.000000847 0.000001038 -0.000000261 30 6 0.000000858 0.000001890 -0.000001942 31 6 -0.000003742 -0.000001410 0.000001302 32 1 -0.000000178 0.000000567 -0.000001717 33 1 0.000000106 -0.000001399 0.000000743 34 1 0.000000299 -0.000001362 0.000000336 35 1 -0.000000020 0.000001352 -0.000001420 36 1 0.000000407 0.000001098 -0.000001549 37 1 -0.000000468 0.000000877 -0.000001820 38 1 -0.000001379 0.000000714 0.000000796 39 1 0.000000058 0.000001754 0.000000528 40 1 -0.000000859 -0.000000805 -0.000000716 41 1 -0.000000346 0.000002106 -0.000000197 42 1 0.000000686 -0.000001275 0.000001573 43 1 0.000000534 -0.000002382 -0.000001290 44 1 0.000000738 0.000000478 0.000003189 45 1 -0.000000186 -0.000001332 -0.000001737 46 1 0.000000531 0.000000897 0.000000511 47 1 0.000000040 -0.000000810 -0.000000769 48 1 -0.000000211 0.000001684 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006297 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002524 RMS 0.000000730 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= -7.14D-10 DEPred=-9.27D-10 R= 7.71D-01 Trust test= 7.71D-01 RLast= 4.56D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00137 0.00325 0.00330 0.00550 0.00683 Eigenvalues --- 0.00767 0.00999 0.01295 0.01445 0.01514 Eigenvalues --- 0.01734 0.01807 0.01858 0.02083 0.02100 Eigenvalues --- 0.02148 0.02152 0.02162 0.02179 0.02188 Eigenvalues --- 0.02190 0.02207 0.02212 0.02217 0.02219 Eigenvalues --- 0.02248 0.02265 0.02278 0.02288 0.02302 Eigenvalues --- 0.02466 0.02502 0.02517 0.02859 0.03854 Eigenvalues --- 0.04578 0.04905 0.05101 0.05503 0.05582 Eigenvalues --- 0.05630 0.05696 0.06098 0.06431 0.06578 Eigenvalues --- 0.07579 0.08038 0.08165 0.09320 0.12739 Eigenvalues --- 0.14958 0.15312 0.15903 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16010 Eigenvalues --- 0.16039 0.16102 0.16290 0.16348 0.17114 Eigenvalues --- 0.17682 0.18958 0.20725 0.21954 0.22211 Eigenvalues --- 0.22757 0.22960 0.23459 0.24019 0.24201 Eigenvalues --- 0.24468 0.24751 0.24823 0.25000 0.25109 Eigenvalues --- 0.25238 0.25301 0.25920 0.26447 0.27023 Eigenvalues --- 0.27621 0.28810 0.29191 0.30334 0.31025 Eigenvalues --- 0.31488 0.32623 0.33093 0.34169 0.34513 Eigenvalues --- 0.34593 0.34646 0.34793 0.34943 0.35175 Eigenvalues --- 0.35469 0.35490 0.35520 0.35592 0.35659 Eigenvalues --- 0.35682 0.35795 0.35995 0.36063 0.36237 Eigenvalues --- 0.36993 0.40269 0.40800 0.41987 0.42686 Eigenvalues --- 0.43150 0.43520 0.44906 0.45799 0.46630 Eigenvalues --- 0.46751 0.46942 0.47621 0.47742 0.47838 Eigenvalues --- 0.48525 0.49702 0.50020 0.50862 0.52041 Eigenvalues --- 0.53062 0.53439 0.55651 0.57261 0.61528 Eigenvalues --- 0.62837 0.66066 1.29265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.99569352D-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= 1.36506121D-03 Quartic linear search produced a step of -0.20597. Iteration 1 RMS(Cart)= 0.00006340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30100 -0.00000 0.00000 -0.00001 -0.00001 3.30099 R2 3.24432 0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65493 0.00000 -0.00000 0.00001 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 0.00000 2.44894 R11 2.60536 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00001 -0.00000 2.94573 R17 2.92694 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90254 0.00000 -0.00000 0.00001 0.00000 2.90254 R19 2.89516 0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05824 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 -0.00000 0.00001 0.00000 2.63312 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61476 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78862 0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61946 0.00000 -0.00000 0.00000 0.00000 2.61946 R35 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61749 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 -0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71322 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87667 -0.00000 0.00000 -0.00001 -0.00001 1.87667 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91015 A5 2.26906 -0.00000 0.00000 -0.00001 -0.00001 2.26905 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00001 0.00001 1.93009 A12 1.92487 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 0.00000 1.90909 A14 1.92249 0.00000 0.00000 0.00000 0.00000 1.92250 A15 1.94337 0.00000 0.00000 0.00000 0.00000 1.94337 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85646 -0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A19 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A20 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A21 1.93308 -0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89733 -0.00000 -0.00000 -0.00000 -0.00000 1.89733 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A26 1.90842 -0.00000 -0.00000 0.00000 0.00000 1.90842 A27 2.14665 -0.00000 0.00000 -0.00001 -0.00001 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 -0.00000 0.00000 0.00000 2.03111 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91939 -0.00000 -0.00000 -0.00000 -0.00000 1.91939 A33 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89855 0.00000 -0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 -0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11450 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18294 -0.00000 -0.00000 -0.00000 -0.00000 2.18294 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 -0.00000 0.00000 0.00000 2.00316 A46 2.07160 0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20833 -0.00000 0.00000 -0.00001 -0.00001 2.20832 A48 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A49 2.11241 0.00000 0.00000 0.00000 0.00000 2.11241 A50 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 0.00001 0.00001 2.14086 A56 2.21337 0.00000 0.00000 -0.00001 -0.00000 2.21337 A57 1.92151 -0.00000 0.00000 -0.00001 -0.00000 1.92150 A58 2.11193 0.00000 -0.00000 0.00001 0.00001 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 -0.00000 0.00000 0.00000 2.08512 A62 2.12922 -0.00000 -0.00000 0.00000 0.00000 2.12922 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07774 0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12334 -0.00000 -0.00000 -0.00000 -0.00001 2.12333 A68 2.15546 0.00000 -0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 -0.00000 0.00001 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A75 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A76 2.10072 0.00000 -0.00000 0.00000 0.00000 2.10072 A77 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09033 -0.00000 -0.00000 0.00000 0.00000 2.09033 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14084 -0.00000 -0.00000 -0.00001 -0.00001 3.14082 D1 0.00692 -0.00000 -0.00001 -0.00002 -0.00003 0.00689 D2 -3.13958 -0.00000 -0.00001 -0.00000 -0.00001 -3.13959 D3 -0.00587 0.00000 0.00001 0.00001 0.00002 -0.00585 D4 3.12239 0.00000 0.00001 -0.00001 0.00000 3.12239 D5 -2.83077 -0.00000 -0.00000 -0.00002 -0.00003 -2.83080 D6 -0.74540 -0.00000 -0.00000 -0.00003 -0.00003 -0.74544 D7 1.36999 -0.00000 -0.00000 -0.00003 -0.00003 1.36996 D8 3.03589 -0.00000 0.00001 -0.00003 -0.00003 3.03586 D9 0.01142 -0.00000 -0.00000 0.00001 0.00001 0.01143 D10 -1.03239 0.00000 0.00000 0.00001 0.00001 -1.03238 D11 1.05128 0.00000 0.00000 0.00001 0.00001 1.05130 D12 3.11689 0.00000 0.00000 0.00001 0.00001 3.11691 D13 1.96484 -0.00000 0.00001 -0.00005 -0.00003 1.96481 D14 -2.23468 -0.00000 0.00001 -0.00004 -0.00003 -2.23471 D15 -0.16906 -0.00000 0.00001 -0.00004 -0.00003 -0.16909 D16 -0.01770 -0.00000 -0.00001 -0.00003 -0.00003 -0.01773 D17 3.12858 0.00000 -0.00000 0.00001 0.00000 3.12858 D18 -3.02695 -0.00000 -0.00002 0.00002 0.00001 -3.02694 D19 0.11932 0.00000 -0.00001 0.00006 0.00004 0.11937 D20 -0.00586 0.00000 0.00001 0.00003 0.00003 -0.00583 D21 3.14087 0.00000 0.00000 0.00001 0.00001 3.14087 D22 0.00117 -0.00000 0.00000 -0.00002 -0.00001 0.00115 D23 -3.12669 -0.00000 -0.00000 -0.00001 -0.00001 -3.12670 D24 -0.00182 0.00000 0.00001 0.00001 0.00002 -0.00181 D25 3.13412 -0.00000 -0.00000 -0.00001 -0.00001 3.13411 D26 0.01532 0.00000 0.00001 0.00003 0.00004 0.01536 D27 -3.13119 0.00000 0.00001 -0.00000 0.00000 -3.13119 D28 -0.00833 -0.00000 -0.00001 -0.00003 -0.00004 -0.00836 D29 3.13903 -0.00000 -0.00000 -0.00001 -0.00001 3.13903 D30 -0.90577 -0.00000 -0.00000 -0.00002 -0.00002 -0.90579 D31 1.26153 -0.00000 -0.00000 -0.00003 -0.00003 1.26150 D32 -2.97531 -0.00000 -0.00000 -0.00003 -0.00003 -2.97534 D33 -2.97621 0.00000 -0.00000 -0.00001 -0.00002 -2.97623 D34 -0.80892 0.00000 -0.00000 -0.00002 -0.00002 -0.80893 D35 1.23743 0.00000 -0.00000 -0.00002 -0.00002 1.23741 D36 1.19004 0.00000 0.00000 -0.00002 -0.00002 1.19002 D37 -2.92585 -0.00000 0.00000 -0.00002 -0.00002 -2.92587 D38 -0.87950 -0.00000 -0.00000 -0.00002 -0.00002 -0.87952 D39 1.23615 0.00000 0.00000 0.00001 0.00001 1.23616 D40 -0.84769 0.00000 0.00000 0.00000 0.00000 -0.84769 D41 -2.95400 0.00000 0.00000 0.00000 0.00001 -2.95400 D42 -2.99280 0.00000 0.00000 -0.00000 0.00000 -2.99280 D43 1.20654 -0.00000 0.00000 -0.00001 -0.00000 1.20653 D44 -0.89977 0.00000 0.00000 -0.00000 -0.00000 -0.89977 D45 -0.88387 -0.00000 -0.00000 0.00000 0.00000 -0.88386 D46 -2.96771 -0.00000 -0.00000 -0.00000 -0.00000 -2.96772 D47 1.20916 -0.00000 -0.00000 -0.00000 -0.00000 1.20916 D48 -3.05985 0.00000 0.00000 -0.00000 -0.00000 -3.05985 D49 0.07813 0.00000 0.00001 -0.00001 -0.00000 0.07813 D50 1.16150 -0.00000 0.00000 -0.00000 -0.00000 1.16150 D51 -1.98371 -0.00000 0.00001 -0.00001 -0.00000 -1.98371 D52 -0.95687 0.00000 0.00000 -0.00000 0.00000 -0.95687 D53 2.18111 0.00000 0.00001 -0.00001 -0.00000 2.18111 D54 1.11779 0.00000 -0.00001 0.00004 0.00003 1.11782 D55 -0.98364 -0.00000 -0.00001 0.00004 0.00003 -0.98360 D56 -3.07334 0.00000 -0.00001 0.00004 0.00004 -3.07331 D57 -1.06850 0.00000 -0.00001 0.00004 0.00004 -1.06846 D58 3.11327 0.00000 -0.00001 0.00004 0.00004 3.11330 D59 1.02356 0.00000 -0.00001 0.00004 0.00004 1.02360 D60 -3.12317 -0.00000 -0.00001 0.00004 0.00003 -3.12314 D61 1.05859 -0.00000 -0.00001 0.00004 0.00003 1.05862 D62 -1.03112 -0.00000 -0.00001 0.00005 0.00004 -1.03109 D63 1.92892 -0.00000 0.00000 -0.00002 -0.00001 1.92891 D64 -1.21816 -0.00000 0.00001 0.00001 0.00001 -1.21815 D65 -2.17670 -0.00000 0.00000 -0.00002 -0.00001 -2.17671 D66 0.95941 0.00000 0.00001 0.00001 0.00001 0.95942 D67 -0.10598 0.00000 0.00000 -0.00002 -0.00001 -0.10600 D68 3.03012 0.00000 0.00001 0.00000 0.00001 3.03013 D69 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D70 3.13336 0.00000 0.00000 -0.00001 -0.00001 3.13335 D71 -3.13979 0.00000 -0.00000 0.00000 0.00000 -3.13979 D72 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13548 -0.00000 -0.00000 0.00001 0.00000 -3.13548 D74 0.01410 -0.00000 -0.00000 0.00001 0.00001 0.01410 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13088 -0.00000 -0.00000 0.00000 0.00000 -3.13088 D77 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D79 0.00308 -0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D82 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00403 -0.00000 -0.00001 0.00000 -0.00001 0.00402 D86 -3.12287 -0.00000 -0.00001 0.00002 0.00001 -3.12286 D87 3.13063 -0.00000 -0.00000 -0.00001 -0.00002 3.13061 D88 0.00372 0.00000 -0.00000 0.00001 0.00001 0.00373 D89 -2.93248 0.00000 -0.00003 0.00013 0.00010 -2.93238 D90 0.21093 0.00000 -0.00003 0.00013 0.00010 0.21103 D91 0.22464 0.00000 -0.00004 0.00014 0.00010 0.22474 D92 -2.91514 -0.00000 -0.00004 0.00015 0.00011 -2.91503 D93 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 -0.00000 0.00001 0.00001 -3.12981 D102 0.02598 0.00000 -0.00000 0.00002 0.00001 0.02599 D103 0.00996 0.00000 -0.00000 0.00001 0.00000 0.00997 D104 -3.11743 0.00000 -0.00000 0.00001 0.00001 -3.11742 D105 3.13167 0.00000 0.00000 -0.00001 -0.00001 3.13167 D106 -0.00851 0.00000 0.00000 -0.00001 -0.00001 -0.00851 D107 -0.00815 -0.00000 0.00000 -0.00000 -0.00000 -0.00815 D108 3.13486 0.00000 0.00000 -0.00001 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 -0.00000 0.00000 0.00000 -3.13974 D111 3.12263 -0.00000 0.00000 -0.00001 -0.00001 3.12262 D112 -0.01214 0.00000 0.00000 -0.00001 -0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00001 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.501434D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752251 -1.716822 2.594899 2 9 0 -3.549016 -0.961996 1.776645 3 9 0 -6.994126 -0.947362 -1.385870 4 8 0 -0.814756 0.224918 -1.275966 5 7 0 -2.101921 2.015393 0.698677 6 7 0 1.550931 -1.060922 0.252289 7 7 0 -1.836178 2.723530 -0.423182 8 7 0 -3.642030 3.569199 0.631611 9 7 0 8.616254 1.014737 -1.665564 10 6 0 -1.510506 -0.227576 -0.142381 11 6 0 -0.881035 -1.589896 0.279219 12 6 0 -1.350865 0.812416 0.994252 13 6 0 -2.997683 -0.432060 -0.467445 14 6 0 -0.814496 -2.562928 -0.902296 15 6 0 0.484315 -1.420832 0.894329 16 6 0 -3.942824 -0.785248 0.493544 17 6 0 -3.470390 -0.263519 -1.768779 18 6 0 2.651574 -0.990953 1.079625 19 6 0 -5.287148 -0.963967 0.218972 20 6 0 -4.810656 -0.433389 -2.097495 21 6 0 -3.185539 2.526021 1.302941 22 6 0 2.407040 -1.309626 2.386701 23 6 0 -5.697953 -0.780543 -1.092147 24 6 0 3.945297 -0.575418 0.504093 25 6 0 -2.786392 3.642835 -0.416284 26 6 0 5.143787 -0.717334 1.213524 27 6 0 3.978010 -0.023398 -0.781876 28 6 0 6.346646 -0.308173 0.660820 29 6 0 5.176115 0.387179 -1.344917 30 6 0 6.366448 0.247972 -0.623234 31 6 0 7.610799 0.671965 -1.200519 32 1 0 -1.537695 -2.008235 1.047576 33 1 0 -0.294370 1.072292 1.085305 34 1 0 -1.710291 0.424331 1.946353 35 1 0 -0.148931 -2.172579 -1.672755 36 1 0 -1.807667 -2.710417 -1.333200 37 1 0 -0.435139 -3.531229 -0.567397 38 1 0 -0.997065 1.175212 -1.371406 39 1 0 -2.754350 0.001236 -2.537025 40 1 0 -5.985197 -1.234361 1.000749 41 1 0 -5.166170 -0.300198 -3.111861 42 1 0 -3.593518 2.113671 2.214408 43 1 0 3.090642 -1.315211 3.222521 44 1 0 -2.856803 4.391293 -1.192044 45 1 0 5.146226 -1.162873 2.202335 46 1 0 3.049908 0.079681 -1.331681 47 1 0 7.271339 -0.422518 1.214934 48 1 0 5.194729 0.816515 -2.340226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442994 0.000000 3 F 8.743280 4.676590 0.000000 4 O 4.605374 4.266542 6.290543 0.000000 5 N 5.066694 3.481515 6.087440 2.960036 0.000000 6 N 2.560453 5.323805 8.701405 3.096033 4.796488 7 N 5.960328 4.621272 6.403643 2.830831 1.353013 8 N 7.148862 4.674557 5.975458 4.776667 2.188778 9 N 9.351765 12.796486 15.735692 9.472040 11.021353 10 C 3.851055 2.894401 5.668725 1.404932 2.467400 11 C 2.836566 3.123246 6.368300 2.390930 3.829441 12 C 3.658170 2.931304 6.372456 2.405506 1.448656 13 C 5.009048 2.370810 4.132868 2.418780 2.855215 14 C 3.924406 4.149374 6.405600 2.812778 5.018128 15 C 1.746808 4.154126 7.832659 3.017658 4.305176 16 C 5.227547 1.353762 3.587328 3.733150 3.357766 17 C 6.243754 3.614427 3.609844 2.744781 3.626911 18 C 2.535818 6.239711 9.955908 4.363783 5.637283 19 C 6.533464 2.333978 2.342982 4.863185 4.387752 20 C 7.389972 4.108542 2.353321 4.132250 4.599169 21 C 5.931025 3.538753 5.813727 4.191235 1.341679 22 C 1.716824 5.997301 10.136343 5.113701 5.851146 23 C 7.488395 3.588986 1.339465 4.989023 4.894462 24 C 3.983694 7.611410 11.107712 5.144633 6.581718 25 C 7.093317 5.157034 6.301986 4.038386 2.088111 26 C 4.710919 8.714458 12.415260 6.526074 7.761002 27 C 4.967476 8.005193 11.027524 4.824561 6.581358 28 C 6.084589 9.979814 13.511984 7.437810 8.762345 29 C 6.286457 9.364418 12.243261 5.993465 7.732863 30 C 6.762840 10.273260 13.435601 7.210845 8.751257 31 C 8.194583 11.665110 14.695591 8.437744 9.987426 32 H 2.779026 2.381505 6.067927 3.302796 4.077949 33 H 3.339678 3.899872 7.421080 2.562117 2.075129 34 H 3.327050 2.309028 6.395636 3.350387 2.059502 35 H 4.385512 4.992439 6.959896 2.519674 5.193936 36 H 4.792742 3.969938 5.478183 3.099249 5.152513 37 H 3.834330 4.668160 7.096941 3.841200 5.928416 38 H 5.211098 4.581522 6.361625 0.972319 2.492359 39 H 6.448614 4.490775 4.494518 2.324290 3.866815 40 H 6.940266 2.571221 2.606963 5.834928 5.072670 41 H 8.342760 5.191402 2.596014 4.751953 5.410341 42 H 5.805442 3.106984 5.822032 4.844752 2.128840 43 H 2.454236 6.804438 11.093923 6.153090 6.665240 44 H 8.042093 6.160355 6.756941 4.640655 3.128829 45 H 4.446120 8.707973 12.661351 7.039734 8.055930 46 H 4.891286 7.368350 10.096552 3.867794 5.866062 47 H 6.788081 10.848347 14.510105 8.485794 9.698863 48 H 7.106960 9.826740 12.352743 6.131603 7.994583 6 7 8 9 10 6 N 0.000000 7 N 5.123558 0.000000 8 N 6.967693 2.255847 0.000000 9 N 7.609554 10.663809 12.730586 0.000000 10 C 3.197284 2.982271 4.422438 10.315750 0.000000 11 C 2.488975 4.473401 5.862043 10.038167 1.558813 12 C 3.532750 2.428375 3.602888 10.317898 1.548872 13 C 4.647942 3.362856 4.199188 11.764873 1.535960 14 C 3.030567 5.405555 6.924652 10.115400 2.552601 15 C 1.295925 4.929124 6.480444 8.866424 2.545179 16 C 5.505955 4.194027 4.367007 12.869814 2.575183 17 C 5.471218 3.661112 4.525600 12.154486 2.547078 18 C 1.378694 6.016290 7.784932 6.865584 4.404425 19 C 6.838847 5.091089 4.840070 14.169379 3.864695 20 C 6.810658 4.649406 4.983414 13.511681 3.841330 21 C 6.033587 2.199837 1.321851 12.262884 3.532277 22 C 2.313114 6.493589 7.967091 7.770318 4.786884 23 C 7.377834 5.257314 5.110618 14.437741 4.329265 24 C 2.456035 6.720740 8.646482 5.390161 5.504971 25 C 6.433093 1.322148 1.354851 11.768090 4.084482 26 C 3.735056 7.952249 9.793037 4.831899 6.808668 27 C 2.834901 6.440424 8.542231 4.834453 5.529417 28 C 4.871593 8.793458 10.714874 3.509027 7.898511 29 C 4.217822 7.448516 9.580793 3.511580 6.821651 30 C 5.066453 8.570385 10.619549 2.595382 7.905933 31 C 6.468041 9.698379 11.763368 1.159611 9.226431 32 H 3.327085 4.964053 5.975703 10.936278 2.141841 33 H 2.941029 2.716485 4.200859 9.325760 2.162373 34 H 3.963761 3.304067 3.917953 10.955914 2.197205 35 H 2.798411 5.327299 7.104918 9.326709 2.824707 36 H 4.063839 5.509694 6.830736 11.074537 2.769631 37 H 3.273954 6.411374 7.882756 10.188203 3.500168 38 H 3.758851 2.000132 4.091344 9.619156 1.934409 39 H 5.238692 3.566827 4.853719 11.448897 2.708103 40 H 7.575190 5.908201 5.357321 15.012329 4.726862 41 H 7.550871 5.240303 5.595428 13.920346 4.710304 42 H 6.355573 3.227546 2.150851 12.858474 3.921075 43 H 3.355243 7.340037 8.712012 7.736564 5.803110 44 H 7.158272 2.101013 2.148985 11.968976 4.924252 45 H 4.091360 8.411387 10.104115 5.634156 7.119309 46 H 2.461070 5.629312 7.798288 5.654203 4.722946 47 H 5.835865 9.773839 11.635107 3.488806 8.888257 48 H 4.850069 7.532956 9.720978 3.493034 7.133080 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525528 2.529286 0.000000 14 C 1.532056 3.908649 3.081558 0.000000 15 C 1.507025 2.892277 3.867351 2.493824 0.000000 16 C 3.173003 3.085691 1.393389 3.859398 4.490451 17 C 3.557855 3.644772 1.394750 3.618266 4.906241 18 C 3.671337 4.390780 5.883867 4.291009 2.217238 19 C 4.450758 4.387587 2.448620 4.880423 5.828774 20 C 4.735841 4.804278 2.438019 4.683239 6.161393 21 C 4.826958 2.529379 3.452506 6.031775 5.404853 22 C 3.915543 4.534736 6.174731 4.771432 2.436476 23 C 5.073302 5.078165 2.793413 5.202027 6.525066 24 C 4.936924 5.496878 7.012090 5.346378 3.584049 25 C 5.612093 3.472985 4.080690 6.529631 6.168951 26 C 6.158959 6.675981 8.318087 6.586657 4.723079 27 C 5.214418 5.678919 6.994724 5.425111 4.119271 28 C 7.350361 7.785793 9.413013 7.668717 5.971555 29 C 6.575387 6.946511 8.261482 6.692270 5.504191 30 C 7.531148 7.905174 9.390083 7.716541 6.299794 31 C 8.911615 9.227576 10.690938 9.029899 7.717186 32 H 1.093884 2.827335 2.628912 2.152371 2.111173 33 H 2.842745 1.091791 3.461503 4.175633 2.618871 34 H 2.743012 1.089171 2.866566 4.223857 3.054124 35 H 2.164647 4.179446 3.549305 1.090393 2.748826 36 H 2.171200 4.246888 2.712302 1.092621 3.446462 37 H 2.164336 4.705800 4.022620 1.092554 2.726869 38 H 3.222398 2.419325 2.720835 3.771882 3.750665 39 H 3.737946 3.885576 2.128408 3.606981 4.928024 40 H 5.167154 5.066199 3.424109 5.667699 6.473073 41 H 5.614724 5.714423 3.422377 5.379516 7.016649 42 H 4.981861 2.865578 3.745410 6.269560 5.555541 43 H 4.951030 5.405457 7.173807 5.815584 3.496366 44 H 6.468609 4.456018 4.879510 7.253700 7.021169 45 H 6.341025 6.897349 8.601457 6.865064 4.848798 46 H 4.564515 5.031269 6.130427 4.701210 3.713345 47 H 8.288519 8.712989 10.405926 8.628138 6.867541 48 H 7.040400 7.345990 8.495991 7.042661 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791245 0.000000 19 C 1.383668 2.782515 7.985284 0.000000 20 C 2.755072 1.390404 8.129566 2.423752 0.000000 21 C 3.491862 4.159102 6.818421 4.215657 4.791876 22 C 6.646788 7.273688 1.367406 8.001191 8.542303 23 C 2.365358 2.384782 8.629917 1.386159 1.385113 24 C 7.890918 7.762450 1.475678 9.245015 9.135378 25 C 4.666159 4.190071 7.299399 5.280147 4.851775 26 C 9.115343 9.127109 2.510761 10.481143 10.494494 27 C 8.058953 7.517333 2.482092 9.366403 8.896043 28 C 10.301882 10.113315 3.780892 11.660637 11.493884 29 C 9.376010 8.681308 3.761776 10.665421 10.048646 30 C 10.420932 9.916515 4.270240 11.746676 11.294483 31 C 11.767732 11.135115 5.705984 13.078542 12.502756 32 H 2.754504 3.835518 4.311133 3.979381 4.804569 33 H 4.136647 4.474068 3.596610 5.461201 5.726615 34 H 2.925395 4.168128 4.666918 4.207745 5.167267 35 H 4.583793 3.832208 4.100568 5.607195 4.993682 36 H 3.406195 2.990266 5.353794 4.191194 3.845379 37 H 4.579286 4.618874 4.323595 5.545377 5.575209 38 H 3.999868 2.888804 4.900244 5.050762 4.202176 39 H 3.348937 1.083056 6.579408 3.865514 2.147203 40 H 2.151801 3.864851 8.640561 1.082387 3.408844 41 H 3.838072 2.163536 8.897350 3.398481 1.083083 42 H 3.389265 4.640255 7.065947 4.040050 5.153780 43 H 7.562924 8.310612 2.211318 8.906854 9.566122 44 H 5.551326 4.730368 8.029400 6.047838 5.283459 45 H 9.255992 9.530197 2.741044 10.622080 10.870151 46 H 7.278588 6.543938 2.668205 8.544017 7.914428 47 H 11.243195 11.149555 4.656571 12.609548 12.527845 48 H 9.700040 8.750847 4.629251 10.935692 10.086075 21 22 23 24 25 21 C 0.000000 22 C 6.867581 0.000000 23 C 4.793958 8.835906 0.000000 24 C 7.817026 2.539588 9.776621 0.000000 25 C 2.088618 7.704242 5.338563 7.997274 0.000000 26 C 8.938960 3.035940 11.084378 1.399933 9.195384 27 C 7.884315 3.763271 9.710499 1.399826 7.702730 28 C 9.965316 4.416115 12.180657 2.421252 10.009146 29 C 9.027904 4.946908 10.939508 2.420814 8.652351 30 C 10.007003 5.211787 12.117240 2.794782 9.764344 31 C 11.236803 6.623741 13.388219 4.230552 10.841710 32 H 4.831157 4.224009 4.836671 5.693114 5.969650 33 H 3.243386 3.829463 6.113346 4.585578 3.882349 34 H 2.647156 4.489202 5.156128 5.921595 4.135071 35 H 6.336607 4.874101 5.750349 4.904313 6.507992 36 H 6.022296 5.793414 4.349350 6.405503 6.493262 37 H 6.910364 4.662638 5.961447 5.391950 7.551054 38 H 3.710288 5.646744 5.099149 5.568585 3.194231 39 H 4.615820 7.252681 3.371002 7.380121 4.214239 40 H 4.697859 8.506244 2.160711 9.964717 6.002281 41 H 5.603649 9.413111 2.143075 9.806615 5.336383 42 H 1.080394 6.910525 4.872210 8.184749 3.148068 43 H 7.604623 1.079786 9.805184 2.944076 8.506624 44 H 3.132452 8.544936 5.901695 8.591487 1.080254 45 H 9.156154 2.749303 11.340018 2.161333 9.637345 46 H 7.197681 4.021171 8.793318 2.144980 6.899016 47 H 10.864986 5.081476 13.177760 3.404590 10.970229 48 H 9.296450 5.885196 11.079658 3.404219 8.682623 26 27 28 29 30 26 C 0.000000 27 C 2.412925 0.000000 28 C 1.385556 2.787993 0.000000 29 C 2.786865 1.386017 2.424178 0.000000 30 C 2.408401 2.409034 1.399458 1.398963 0.000000 31 C 3.720740 3.722358 2.454248 2.455532 1.435770 32 H 6.807068 6.140804 8.074815 7.519128 8.387941 33 H 5.726495 4.789585 6.796246 6.025078 6.925684 34 H 6.987047 6.324592 8.191667 7.632590 8.477476 35 H 6.201710 4.737540 7.149413 5.917428 7.029276 36 H 7.666870 6.402975 8.731536 7.639925 8.721942 37 H 6.497237 5.641521 7.608496 6.888006 7.781199 38 H 6.926301 5.151269 7.762761 6.223331 7.459280 39 H 8.772886 6.957429 9.651429 8.028845 9.322684 40 H 11.143019 10.193610 12.371247 11.519828 12.545827 41 H 11.188305 9.440417 12.115202 10.514630 11.810802 42 H 9.238877 8.418599 10.348228 9.620604 10.523021 43 H 2.934097 4.300163 4.263567 5.301775 5.288126 44 H 9.792561 8.146925 10.498645 8.976863 10.127142 45 H 1.084554 3.401272 2.132555 3.871246 3.385744 46 H 3.390815 1.083643 3.871559 2.148368 3.395535 47 H 2.147882 3.872024 1.084055 3.405644 2.155748 48 H 3.870973 2.148096 3.405600 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238746 3.322187 0.000000 34 H 9.841080 2.599032 1.779351 0.000000 35 H 8.278155 3.058737 4.261130 4.720141 0.000000 36 H 10.008277 2.496806 4.737945 4.537797 1.776506 37 H 9.099714 2.478564 4.893224 4.857099 1.774728 38 H 8.624255 4.034612 2.557303 3.475635 3.466677 39 H 10.472461 4.285743 4.507764 4.622742 3.501520 40 H 13.904344 4.514570 6.141117 4.681907 6.487671 41 H 12.955666 5.777901 6.575285 6.168758 5.545226 42 H 11.801566 4.751633 3.639193 2.544065 6.734029 43 H 6.629025 5.160637 4.661134 5.263418 5.932423 44 H 11.108742 6.907235 4.771598 5.186599 7.116745 45 H 4.584775 6.835416 5.986970 7.042484 6.638864 46 H 4.601057 5.573721 4.243971 5.789973 3.927032 47 H 2.673489 8.952184 7.713055 9.051067 8.152415 48 H 2.675298 8.048724 6.475330 8.136823 6.159132 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807575 0.000000 39 H 3.114236 4.662240 2.413491 0.000000 40 H 5.007775 6.207885 6.026162 4.947820 0.000000 41 H 4.500260 6.268694 4.752627 2.497634 4.296164 42 H 6.248729 7.041214 4.525520 5.267134 4.289804 43 H 6.833347 5.630750 6.634434 8.310796 9.344178 44 H 7.180174 8.307887 3.719405 4.592610 6.800234 45 H 7.953083 6.665745 7.481864 9.286322 11.196317 46 H 5.601847 5.076253 4.192822 5.928610 9.423379 47 H 9.703393 8.498858 8.809563 10.713132 13.283099 48 H 7.904867 7.330840 6.277387 7.993201 11.847319 41 42 43 44 45 41 H 0.000000 42 H 6.055505 0.000000 43 H 10.456080 7.579678 0.000000 44 H 5.570365 4.163438 9.350116 0.000000 45 H 11.633160 9.333757 2.299873 10.315960 0.000000 46 H 8.415301 7.800447 4.763206 7.314283 4.292756 47 H 13.169198 11.201622 4.722874 11.469332 2.457476 48 H 10.449436 9.983016 6.317879 8.883948 4.955320 46 47 48 46 H 0.000000 47 H 4.955596 0.000000 48 H 2.482005 4.299614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832981 0.0629032 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6376571740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5954865024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000002 0.000007 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1603 718. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000001975 -0.000000472 2 9 0.000000266 -0.000001074 -0.000000709 3 9 0.000002104 0.000001038 0.000000318 4 8 -0.000000392 0.000001287 0.000000724 5 7 0.000002700 -0.000001782 0.000000743 6 7 0.000000713 -0.000000751 -0.000002295 7 7 0.000000559 -0.000000134 0.000002412 8 7 -0.000002206 -0.000000584 0.000003041 9 7 0.000001256 0.000001755 -0.000000127 10 6 0.000000043 0.000000448 -0.000000889 11 6 -0.000000448 -0.000001658 -0.000000848 12 6 -0.000001038 0.000000151 0.000001768 13 6 0.000001049 0.000000674 -0.000000260 14 6 0.000000309 0.000000143 -0.000001972 15 6 -0.000000596 -0.000000191 -0.000000286 16 6 -0.000001780 -0.000000484 -0.000000168 17 6 -0.000000552 0.000000954 -0.000000152 18 6 -0.000000799 -0.000000329 -0.000000634 19 6 0.000002695 -0.000000372 0.000001596 20 6 0.000001042 0.000001797 0.000000187 21 6 -0.000001146 0.000001050 0.000001910 22 6 -0.000000053 -0.000002074 -0.000000943 23 6 -0.000003707 0.000000646 -0.000001892 24 6 0.000000020 -0.000000025 -0.000000066 25 6 0.000000158 0.000000087 0.000003464 26 6 0.000000489 -0.000001296 0.000000291 27 6 0.000000372 0.000000670 -0.000001326 28 6 0.000001035 -0.000000802 0.000000676 29 6 -0.000000835 0.000001275 -0.000000767 30 6 0.000000209 0.000000945 -0.000000680 31 6 -0.000002342 -0.000000237 0.000001093 32 1 -0.000000146 0.000000138 -0.000001651 33 1 -0.000000111 -0.000001130 0.000000539 34 1 0.000000489 -0.000001365 0.000000559 35 1 -0.000000022 0.000001306 -0.000001634 36 1 0.000000289 0.000000902 -0.000001635 37 1 -0.000000130 0.000000615 -0.000002168 38 1 -0.000000805 0.000000437 0.000000854 39 1 -0.000000025 0.000001888 0.000000068 40 1 -0.000000541 -0.000000741 -0.000000750 41 1 -0.000000246 0.000002143 -0.000000116 42 1 0.000000976 -0.000001885 0.000001547 43 1 0.000000188 -0.000002444 -0.000001049 44 1 0.000000205 0.000000565 0.000003263 45 1 0.000000062 -0.000001337 -0.000001521 46 1 0.000000123 0.000000994 0.000000259 47 1 -0.000000065 -0.000000831 -0.000000743 48 1 -0.000000112 0.000001592 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002236 RMS 0.000000436 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.87D-10 DEPred=-4.50D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.77D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00145 0.00324 0.00353 0.00560 0.00683 Eigenvalues --- 0.00708 0.00992 0.01294 0.01351 0.01519 Eigenvalues --- 0.01707 0.01808 0.01866 0.02084 0.02100 Eigenvalues --- 0.02148 0.02153 0.02162 0.02185 0.02190 Eigenvalues --- 0.02196 0.02208 0.02212 0.02217 0.02219 Eigenvalues --- 0.02248 0.02265 0.02278 0.02287 0.02302 Eigenvalues --- 0.02482 0.02507 0.02589 0.02870 0.03860 Eigenvalues --- 0.04738 0.04911 0.05136 0.05562 0.05630 Eigenvalues --- 0.05694 0.05971 0.06221 0.06400 0.06643 Eigenvalues --- 0.07714 0.08069 0.08163 0.09300 0.12683 Eigenvalues --- 0.14928 0.15534 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16015 Eigenvalues --- 0.16071 0.16105 0.16241 0.16513 0.17163 Eigenvalues --- 0.17635 0.18964 0.20591 0.22004 0.22278 Eigenvalues --- 0.22775 0.23065 0.23404 0.24061 0.24162 Eigenvalues --- 0.24461 0.24775 0.24816 0.24943 0.25006 Eigenvalues --- 0.25158 0.25281 0.25910 0.26511 0.27066 Eigenvalues --- 0.27655 0.28894 0.29410 0.30702 0.31328 Eigenvalues --- 0.31639 0.32942 0.33038 0.34157 0.34513 Eigenvalues --- 0.34575 0.34674 0.34806 0.34938 0.35148 Eigenvalues --- 0.35466 0.35490 0.35534 0.35581 0.35650 Eigenvalues --- 0.35749 0.35782 0.36005 0.36090 0.36253 Eigenvalues --- 0.37013 0.40345 0.40488 0.41985 0.42676 Eigenvalues --- 0.43135 0.44183 0.44893 0.45851 0.46625 Eigenvalues --- 0.46739 0.46935 0.47611 0.47753 0.47769 Eigenvalues --- 0.48419 0.49340 0.49776 0.50141 0.52277 Eigenvalues --- 0.53179 0.53553 0.55286 0.56943 0.61567 Eigenvalues --- 0.62897 0.65313 1.29050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.46161949D-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= 1.44592727D-03 Quartic linear search produced a step of 0.00220. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44894 R11 2.60535 0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92694 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87667 -0.00000 -0.00000 -0.00001 -0.00001 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91015 -0.00000 0.00000 -0.00000 -0.00000 1.91015 A5 2.26905 -0.00000 -0.00000 -0.00000 -0.00000 2.26905 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90161 0.00000 -0.00000 -0.00000 -0.00000 1.90161 A11 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92250 A15 1.94337 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85646 -0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A19 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A20 1.87556 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89733 -0.00000 -0.00000 -0.00000 -0.00000 1.89733 A25 1.94790 0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A30 1.92204 0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A32 1.91939 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18294 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 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1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12922 -0.00000 0.00000 -0.00000 -0.00000 2.12922 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A76 2.10072 0.00000 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-3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.413378D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716845 2.594893 2 9 0 -3.549017 -0.961941 1.776651 3 9 0 -6.994118 -0.947353 -1.385872 4 8 0 -0.814755 0.224934 -1.275969 5 7 0 -2.101925 2.015398 0.698687 6 7 0 1.550932 -1.060914 0.252289 7 7 0 -1.836212 2.723532 -0.423180 8 7 0 -3.642084 3.569157 0.631621 9 7 0 8.616262 1.014730 -1.665554 10 6 0 -1.510501 -0.227562 -0.142382 11 6 0 -0.881033 -1.589885 0.279217 12 6 0 -1.350853 0.812430 0.994252 13 6 0 -2.997678 -0.432043 -0.467445 14 6 0 -0.814489 -2.562919 -0.902297 15 6 0 0.484316 -1.420826 0.894331 16 6 0 -3.942823 -0.785213 0.493548 17 6 0 -3.470381 -0.263520 -1.768783 18 6 0 2.651579 -0.990960 1.079622 19 6 0 -5.287144 -0.963934 0.218974 20 6 0 -4.810646 -0.433393 -2.097500 21 6 0 -3.185553 2.526000 1.302957 22 6 0 2.407051 -1.309659 2.386694 23 6 0 -5.697947 -0.780530 -1.092150 24 6 0 3.945303 -0.575422 0.504092 25 6 0 -2.786454 3.642809 -0.416279 26 6 0 5.143790 -0.717325 1.213532 27 6 0 3.978019 -0.023417 -0.781884 28 6 0 6.346650 -0.308166 0.660829 29 6 0 5.176124 0.387159 -1.344924 30 6 0 6.366454 0.247964 -0.623232 31 6 0 7.610805 0.671956 -1.200514 32 1 0 -1.537698 -2.008219 1.047572 33 1 0 -0.294358 1.072312 1.085286 34 1 0 -1.710260 0.424342 1.946359 35 1 0 -0.148914 -2.172574 -1.672750 36 1 0 -1.807656 -2.710403 -1.333211 37 1 0 -0.435141 -3.531220 -0.567391 38 1 0 -0.997094 1.175221 -1.371421 39 1 0 -2.754337 0.001222 -2.537031 40 1 0 -5.985200 -1.234314 1.000751 41 1 0 -5.166158 -0.300217 -3.111870 42 1 0 -3.593509 2.113646 2.214431 43 1 0 3.090658 -1.315266 3.222509 44 1 0 -2.856891 4.391257 -1.192046 45 1 0 5.146225 -1.162851 2.202348 46 1 0 3.049919 0.079653 -1.331692 47 1 0 7.271341 -0.422500 1.214948 48 1 0 5.194742 0.816484 -2.340238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.743281 4.676589 0.000000 4 O 4.605389 4.266538 6.290537 0.000000 5 N 5.066715 3.481469 6.087432 2.960040 0.000000 6 N 2.560453 5.323810 8.701399 3.096038 4.796491 7 N 5.960361 4.621220 6.403606 2.830834 1.353013 8 N 7.148882 4.674463 5.975389 4.776664 2.188780 9 N 9.351762 12.796484 15.735690 9.472045 11.021366 10 C 3.851068 2.894399 5.668723 1.404932 2.467397 11 C 2.836569 3.123261 6.368294 2.390933 3.829438 12 C 3.658191 2.931291 6.372462 2.405506 1.448654 13 C 5.009058 2.370809 4.132866 2.418776 2.855207 14 C 3.924396 4.149402 6.405599 2.812784 5.018130 15 C 1.746807 4.154135 7.832654 3.017666 4.305177 16 C 5.227560 1.353761 3.587327 3.733148 3.357739 17 C 6.243758 3.614427 3.609843 2.744777 3.626920 18 C 2.535818 6.239718 9.955904 4.363791 5.637295 19 C 6.533472 2.333977 2.342982 4.863181 4.387729 20 C 7.389974 4.108543 2.353321 4.132245 4.599175 21 C 5.931037 3.538676 5.813704 4.191234 1.341680 22 C 1.716824 5.997316 10.136345 5.113717 5.851173 23 C 7.488400 3.588988 1.339463 4.989019 4.894455 24 C 3.983695 7.611414 11.107709 5.144641 6.581730 25 C 7.093345 5.156954 6.301916 4.038383 2.088109 26 C 4.710917 8.714460 12.415257 6.526080 7.761006 27 C 4.967480 8.005198 11.027522 4.824570 6.581381 28 C 6.084586 9.979814 13.511981 7.437816 8.762351 29 C 6.286460 9.364422 12.243259 5.993472 7.732885 30 C 6.762839 10.273260 13.435597 7.210850 8.751270 31 C 8.194580 11.665109 14.695587 8.437748 9.987438 32 H 2.779030 2.381524 6.067916 3.302796 4.077936 33 H 3.339718 3.899869 7.421082 2.562107 2.075131 34 H 3.327053 2.309027 6.395659 3.350387 2.059501 35 H 4.385496 4.992464 6.959905 2.519687 5.193945 36 H 4.792737 3.969975 5.478184 3.099247 5.152514 37 H 3.834308 4.668185 7.096932 3.841208 5.928414 38 H 5.211135 4.581499 6.361589 0.972319 2.492368 39 H 6.448614 4.490774 4.494519 2.324285 3.866835 40 H 6.940280 2.571225 2.606958 5.834926 5.072642 41 H 8.342760 5.191403 2.596015 4.751949 5.410355 42 H 5.805438 3.106906 5.822031 4.844750 2.128839 43 H 2.454236 6.804456 11.093928 6.153111 6.665277 44 H 8.042125 6.160270 6.756846 4.640648 3.128826 45 H 4.446115 8.707974 12.661346 7.039739 8.055926 46 H 4.891291 7.368356 10.096552 3.867805 5.866093 47 H 6.788078 10.848348 14.510102 8.485799 9.698865 48 H 7.106964 9.826744 12.352742 6.131611 7.994611 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967702 2.255850 0.000000 9 N 7.609554 10.663851 12.730639 0.000000 10 C 3.197282 2.982263 4.422421 10.315749 0.000000 11 C 2.488974 4.473399 5.862022 10.038166 1.558813 12 C 3.532744 2.428374 3.602886 10.317891 1.548873 13 C 4.647940 3.362829 4.199144 11.764872 1.535960 14 C 3.030562 5.405556 6.924634 10.115395 2.552606 15 C 1.295926 4.929137 6.480442 8.866425 2.545181 16 C 5.505957 4.193983 4.366927 12.869814 2.575183 17 C 5.471211 3.661098 4.525576 12.154485 2.547077 18 C 1.378694 6.016322 7.784958 6.865583 4.404427 19 C 6.838845 5.091041 4.839981 14.169378 3.864693 20 C 6.810651 4.649385 4.983377 13.511680 3.841329 21 C 6.033585 2.199838 1.321851 12.262904 3.532267 22 C 2.313114 6.493636 7.967130 7.770315 4.786896 23 C 7.377830 5.257278 5.110551 14.437740 4.329265 24 C 2.456037 6.720777 8.646516 5.390159 5.504973 25 C 6.433111 1.322149 1.354852 11.768153 4.084465 26 C 3.735059 7.952280 9.793066 4.831896 6.808668 27 C 2.834901 6.440472 8.542280 4.834451 5.529421 28 C 4.871595 8.793492 10.714910 3.509024 7.898510 29 C 4.217822 7.448565 9.580848 3.511580 6.821653 30 C 5.066453 8.570426 10.619596 2.595381 7.905932 31 C 6.468040 9.698420 11.763418 1.159612 9.226430 32 H 3.327086 4.964040 5.975666 10.936278 2.141838 33 H 2.941026 2.716489 4.200871 9.325749 2.162371 34 H 3.963740 3.304067 3.917951 10.955891 2.197207 35 H 2.798399 5.327312 7.104916 9.326697 2.824715 36 H 4.063833 5.509685 6.830708 11.074527 2.769634 37 H 3.273954 6.411374 7.882732 10.188205 3.500170 38 H 3.758879 2.000137 4.091342 9.619194 1.934405 39 H 5.238682 3.566832 4.853721 11.448895 2.708102 40 H 7.575193 5.908150 5.357218 15.012331 4.726863 41 H 7.550862 5.240291 5.595407 13.920345 4.710304 42 H 6.355557 3.227545 2.150851 12.858476 3.921064 43 H 3.355243 7.340095 8.712067 7.736559 5.803125 44 H 7.158294 2.101010 2.148985 11.969060 4.924231 45 H 4.091363 8.411409 10.104131 5.634153 7.119307 46 H 2.461067 5.629367 7.798342 5.654202 4.722952 47 H 5.835869 9.773869 11.635139 3.488802 8.888256 48 H 4.850069 7.533012 9.721042 3.493036 7.133084 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525527 2.529289 0.000000 14 C 1.532057 3.908653 3.081564 0.000000 15 C 1.507025 2.892276 3.867351 2.493821 0.000000 16 C 3.173009 3.085689 1.393390 3.859416 4.490455 17 C 3.557846 3.644781 1.394750 3.618258 4.906237 18 C 3.671336 4.390781 5.883868 4.291001 2.217238 19 C 4.450759 4.387587 2.448619 4.880435 5.828775 20 C 4.735833 4.804287 2.438019 4.683232 6.161388 21 C 4.826942 2.529377 3.452483 6.031765 5.404845 22 C 3.915544 4.534754 6.174740 4.771420 2.436476 23 C 5.073299 5.078171 2.793413 5.202030 6.525064 24 C 4.936924 5.496877 7.012091 5.346372 3.584051 25 C 5.612079 3.472981 4.080644 6.529619 6.168957 26 C 6.158961 6.675973 8.318086 6.586656 4.723081 27 C 5.214417 5.678924 6.994726 5.425100 4.119273 28 C 7.350363 7.785785 9.413012 7.668715 5.971557 29 C 6.575386 6.946512 8.261483 6.692259 5.504192 30 C 7.531147 7.905169 9.390082 7.716534 6.299794 31 C 8.911613 9.227570 10.690936 9.029891 7.717186 32 H 1.093884 2.827333 2.628906 2.152374 2.111174 33 H 2.842750 1.091791 3.461502 4.175635 2.618880 34 H 2.743007 1.089171 2.866582 4.223858 3.054108 35 H 2.164647 4.179450 3.549318 1.090393 2.748819 36 H 2.171201 4.246894 2.712310 1.092620 3.446460 37 H 2.164335 4.705800 4.022621 1.092554 2.726866 38 H 3.222404 2.419334 2.720809 3.771884 3.750689 39 H 3.737933 3.885587 2.128407 3.606963 4.928016 40 H 5.167162 5.066200 3.424110 5.667718 6.473079 41 H 5.614713 5.714436 3.422377 5.379503 7.016642 42 H 4.981839 2.865572 3.745398 6.269546 5.555521 43 H 4.951032 5.405482 7.173819 5.815569 3.496366 44 H 6.468592 4.456013 4.879456 7.253683 7.021178 45 H 6.341028 6.897337 8.601455 6.865066 4.848799 46 H 4.564512 5.031280 6.130431 4.701194 3.713345 47 H 8.288522 8.712978 10.405926 8.628139 6.867544 48 H 7.040398 7.345996 8.495994 7.042649 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369284 0.000000 18 C 6.623590 6.791242 0.000000 19 C 1.383667 2.782515 7.985285 0.000000 20 C 2.755073 1.390404 8.129563 2.423753 0.000000 21 C 3.491810 4.159103 6.818430 4.215608 4.791873 22 C 6.646799 7.273692 1.367406 8.001199 8.542306 23 C 2.365359 2.384781 8.629916 1.386161 1.385113 24 C 7.890921 7.762448 1.475679 9.245015 9.135376 25 C 4.666086 4.190040 7.299434 5.280065 4.851730 26 C 9.115345 9.127107 2.510761 10.481142 10.494491 27 C 8.058957 7.517332 2.482094 9.366405 8.896042 28 C 10.301883 10.113313 3.780892 11.660636 11.493881 29 C 9.376014 8.681307 3.761777 10.665422 10.048645 30 C 10.420933 9.916513 4.270239 11.746675 11.294480 31 C 11.767731 11.135112 5.705983 13.078539 12.502753 32 H 2.754507 3.835504 4.311135 3.979379 4.804555 33 H 4.136647 4.474068 3.596619 5.461200 5.726617 34 H 2.925409 4.168148 4.666900 4.207763 5.167291 35 H 4.583815 3.832212 4.100551 5.607213 4.993687 36 H 3.406221 2.990253 5.353786 4.191214 3.845369 37 H 4.579298 4.618862 4.323588 5.545382 5.575196 38 H 3.999841 2.888774 4.900282 5.050730 4.202143 39 H 3.348938 1.083056 6.579402 3.865514 2.147203 40 H 2.151802 3.864851 8.640567 1.082387 3.408843 41 H 3.838074 2.163536 8.897344 3.398482 1.083084 42 H 3.389225 4.640267 7.065939 4.040018 5.153793 43 H 7.562938 8.310619 2.211319 8.906864 9.566128 44 H 5.551245 4.730322 8.029444 6.047741 5.283393 45 H 9.255992 9.530193 2.741044 10.622078 10.870147 46 H 7.278594 6.543938 2.668206 8.544020 7.914428 47 H 11.243195 11.149552 4.656572 12.609547 12.527843 48 H 9.700045 8.750847 4.629252 10.935694 10.086075 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793934 8.835911 0.000000 24 C 7.817039 2.539589 9.776621 0.000000 25 C 2.088615 7.704290 5.338495 7.997319 0.000000 26 C 8.938965 3.035935 11.084377 1.399933 9.195424 27 C 7.884342 3.763276 9.710500 1.399827 7.702790 28 C 9.965325 4.416111 12.180656 2.421252 10.009193 29 C 9.027932 4.946911 10.939508 2.420815 8.652415 30 C 10.007022 5.211786 12.117238 2.794781 9.764401 31 C 11.236823 6.623739 13.388217 4.230549 10.841770 32 H 4.831127 4.224012 4.836662 5.693116 5.969621 33 H 3.243393 3.829498 6.113348 4.585579 3.882357 34 H 2.647154 4.489199 5.156151 5.921575 4.135068 35 H 6.336608 4.874081 5.750361 4.904298 6.507996 36 H 6.022284 5.793404 4.349354 6.405494 6.493236 37 H 6.910346 4.662618 5.961442 5.391948 7.551040 38 H 3.710290 5.646792 5.099115 5.568625 3.194229 39 H 4.615837 7.252682 3.371002 7.380117 4.214235 40 H 4.697800 8.506256 2.160710 9.964722 6.002190 41 H 5.603659 9.413112 2.143075 9.806611 5.336352 42 H 1.080393 6.910529 4.872206 8.184743 3.148065 43 H 7.604658 1.079786 9.805193 2.944076 8.506688 44 H 3.132449 8.544993 5.901606 8.591544 1.080254 45 H 9.156148 2.749293 11.340016 2.161333 9.637374 46 H 7.197715 4.021177 8.793319 2.144980 6.899080 47 H 10.864991 5.081472 13.177759 3.404590 10.970273 48 H 9.296486 5.885201 11.079660 3.404220 8.682696 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786867 1.386017 2.424180 0.000000 30 C 2.408401 2.409033 1.399459 1.398963 0.000000 31 C 3.720738 3.722355 2.454247 2.455531 1.435769 32 H 6.807072 6.140805 8.074818 7.519128 8.387942 33 H 5.726491 4.789588 6.796239 6.025075 6.925677 34 H 6.987019 6.324581 8.191639 7.632576 8.477454 35 H 6.201700 4.737520 7.149402 5.917410 7.029261 36 H 7.666868 6.402960 8.731532 7.639910 8.721931 37 H 6.497242 5.641513 7.608501 6.888001 7.781198 38 H 6.926339 5.151314 7.762799 6.223373 7.459319 39 H 8.772881 6.957425 9.651424 8.028841 9.322679 40 H 11.143023 10.193615 12.371250 11.519832 12.545829 41 H 11.188302 9.440414 12.115199 10.514627 11.810798 42 H 9.238862 8.418609 10.348217 9.620615 10.523021 43 H 2.934088 4.300169 4.263560 5.301780 5.288124 44 H 9.792615 8.146998 10.498709 8.976943 10.127217 45 H 1.084553 3.401273 2.132554 3.871248 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395534 47 H 2.147882 3.872025 1.084055 3.405646 2.155749 48 H 3.870976 2.148096 3.405603 1.084121 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238736 3.322196 0.000000 34 H 9.841056 2.599028 1.779351 0.000000 35 H 8.278140 3.058739 4.261127 4.720140 0.000000 36 H 10.008265 2.496812 4.737946 4.537807 1.776506 37 H 9.099713 2.478562 4.893227 4.857092 1.774729 38 H 8.624292 4.034609 2.557311 3.475643 3.466689 39 H 10.472456 4.285725 4.507761 4.622760 3.501514 40 H 13.904344 4.514576 6.141120 4.681925 6.487694 41 H 12.955662 5.777885 6.575286 6.168784 5.545225 42 H 11.801567 4.751598 3.639195 2.544059 6.734024 43 H 6.629021 5.160641 4.661179 5.263422 5.932399 44 H 11.108823 6.907203 4.771605 5.186594 7.116747 45 H 4.584773 6.835421 5.986963 7.042450 6.638857 46 H 4.601055 5.573719 4.243978 5.789969 3.927007 47 H 2.673487 8.952189 7.713046 9.051037 8.152407 48 H 2.675298 8.048724 6.475329 8.136814 6.159113 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807581 0.000000 39 H 3.114209 4.662220 2.413467 0.000000 40 H 5.007803 6.207898 6.026131 4.947820 0.000000 41 H 4.500240 6.268674 4.752596 2.497635 4.296164 42 H 6.248719 7.041188 4.525522 5.267156 4.289761 43 H 6.833336 5.630724 6.634489 8.310801 9.344194 44 H 7.180139 8.307870 3.719396 4.592592 6.800127 45 H 7.953085 6.665754 7.481897 9.286316 11.196320 46 H 5.601826 5.076240 4.192871 5.928607 9.423385 47 H 9.703392 8.498867 8.809600 10.713128 13.283102 48 H 7.904848 7.330832 6.277431 7.993200 11.847324 41 42 43 44 45 41 H 0.000000 42 H 6.055530 0.000000 43 H 10.456084 7.579693 0.000000 44 H 5.570310 4.163436 9.350190 0.000000 45 H 11.633155 9.333731 2.299852 10.316002 0.000000 46 H 8.415299 7.800465 4.763215 7.314358 4.292756 47 H 13.169195 11.201605 4.722864 11.469393 2.457477 48 H 10.449434 9.983035 6.317887 8.884039 4.955321 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482005 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629030 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6386068042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5964360108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000716 -0.000002071 -0.000000304 2 9 0.000000416 -0.000001345 -0.000000166 3 9 0.000000968 0.000001026 -0.000000054 4 8 -0.000000209 0.000001153 0.000000815 5 7 0.000001768 -0.000001009 0.000001402 6 7 0.000000192 -0.000000038 -0.000001554 7 7 -0.000000839 0.000000391 0.000003171 8 7 -0.000000475 0.000000049 0.000003009 9 7 0.000000536 0.000001371 0.000000065 10 6 -0.000000030 0.000000215 -0.000000987 11 6 -0.000000048 -0.000000949 -0.000001207 12 6 -0.000000627 -0.000000470 0.000001416 13 6 0.000000479 0.000000253 0.000000834 14 6 0.000000056 0.000000858 -0.000001337 15 6 -0.000000078 -0.000000646 -0.000001290 16 6 -0.000000799 -0.000000202 -0.000001448 17 6 -0.000000281 0.000001025 -0.000000083 18 6 0.000000363 -0.000001216 -0.000000667 19 6 0.000000901 -0.000000337 0.000000177 20 6 0.000000394 0.000001692 0.000000055 21 6 -0.000000689 -0.000000811 0.000001927 22 6 -0.000000468 -0.000001290 -0.000001275 23 6 -0.000001702 0.000000502 -0.000000300 24 6 -0.000000189 -0.000000155 -0.000000399 25 6 0.000000406 0.000000458 0.000001611 26 6 -0.000000364 -0.000001136 -0.000000492 27 6 0.000000010 0.000000268 0.000000297 28 6 0.000000862 -0.000000258 -0.000000610 29 6 -0.000000293 0.000001277 -0.000000492 30 6 0.000000037 0.000000307 0.000000232 31 6 -0.000000882 0.000000549 0.000000590 32 1 -0.000000291 -0.000000355 -0.000001411 33 1 -0.000000048 -0.000000965 0.000000620 34 1 0.000000424 -0.000001433 0.000000598 35 1 -0.000000056 0.000001231 -0.000001565 36 1 0.000000000 0.000000904 -0.000001706 37 1 0.000000049 0.000000403 -0.000002342 38 1 -0.000000143 0.000000610 0.000000866 39 1 -0.000000240 0.000001793 0.000000002 40 1 -0.000000132 -0.000000722 -0.000000689 41 1 -0.000000165 0.000002209 0.000000053 42 1 0.000000600 -0.000002016 0.000001778 43 1 -0.000000012 -0.000002264 -0.000000984 44 1 -0.000000011 0.000000906 0.000003363 45 1 0.000000165 -0.000001486 -0.000001300 46 1 -0.000000163 0.000000977 0.000000033 47 1 -0.000000043 -0.000000870 -0.000000756 48 1 -0.000000065 0.000001617 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001053 RMS 0.000000237 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.13D-10 DEPred=-1.41D-10 R= 8.01D-01 Trust test= 8.01D-01 RLast= 1.41D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00134 0.00338 0.00363 0.00561 0.00650 Eigenvalues --- 0.00707 0.00998 0.01267 0.01353 0.01525 Eigenvalues --- 0.01682 0.01809 0.01894 0.02088 0.02100 Eigenvalues --- 0.02152 0.02160 0.02172 0.02180 0.02191 Eigenvalues --- 0.02199 0.02209 0.02211 0.02218 0.02223 Eigenvalues --- 0.02252 0.02272 0.02279 0.02287 0.02309 Eigenvalues --- 0.02477 0.02518 0.02610 0.02883 0.03867 Eigenvalues --- 0.04842 0.05045 0.05108 0.05579 0.05631 Eigenvalues --- 0.05696 0.05834 0.06293 0.06431 0.06661 Eigenvalues --- 0.07809 0.08176 0.08214 0.09265 0.12653 Eigenvalues --- 0.14860 0.15504 0.15851 0.15918 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16029 0.16119 0.16149 0.16508 0.17227 Eigenvalues --- 0.17483 0.18911 0.19809 0.21989 0.22325 Eigenvalues --- 0.22748 0.23253 0.23495 0.23942 0.24175 Eigenvalues --- 0.24314 0.24719 0.24824 0.24852 0.25005 Eigenvalues --- 0.25166 0.25315 0.25917 0.26659 0.27307 Eigenvalues --- 0.27741 0.29187 0.29363 0.30967 0.31363 Eigenvalues --- 0.31803 0.32721 0.33366 0.34097 0.34515 Eigenvalues --- 0.34568 0.34669 0.34812 0.34921 0.35270 Eigenvalues --- 0.35464 0.35489 0.35521 0.35588 0.35635 Eigenvalues --- 0.35728 0.35917 0.35992 0.36151 0.36309 Eigenvalues --- 0.36850 0.40276 0.40515 0.42012 0.42669 Eigenvalues --- 0.43379 0.43831 0.44908 0.45893 0.46720 Eigenvalues --- 0.46792 0.47051 0.47339 0.47687 0.47816 Eigenvalues --- 0.47940 0.49776 0.50075 0.50563 0.52537 Eigenvalues --- 0.53359 0.53812 0.54833 0.56362 0.61246 Eigenvalues --- 0.63809 0.65024 1.28449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.03447761D-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= 1.33928784D-03 Quartic linear search produced a step of -0.08087. Iteration 1 RMS(Cart)= 0.00008770 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 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61946 0.00000 -0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 0.00000 2.64460 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91015 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 0.00000 -0.00000 0.00000 0.00000 1.92250 A15 1.94338 0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 -0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89733 -0.00000 0.00000 -0.00001 -0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03111 -0.00000 -0.00000 0.00000 0.00000 2.03111 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90128 A34 1.89856 0.00000 -0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 -0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 -0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00001 -0.00001 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04188 A41 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15903 A42 2.13237 -0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 -0.00000 0.00000 0.00000 2.00317 A46 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00001 -0.00001 2.20831 A48 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A49 2.11241 0.00000 -0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00001 -0.00001 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 -0.00000 0.00000 0.00000 1.92895 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14086 A56 2.21337 0.00000 -0.00000 0.00000 0.00000 2.21337 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00001 0.00001 2.11195 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24964 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 -0.00000 0.00000 0.00000 2.08512 A62 2.12922 -0.00000 0.00000 -0.00000 -0.00000 2.12922 A63 2.12275 0.00000 0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12332 A68 2.15546 0.00000 -0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07493 -0.00000 -0.00000 0.00001 0.00001 2.07494 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 0.00000 0.00000 2.10141 A75 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 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0.00000 0.01143 D10 -1.03237 0.00000 -0.00000 -0.00000 -0.00001 -1.03237 D11 1.05130 -0.00000 -0.00000 -0.00001 -0.00001 1.05129 D12 3.11691 -0.00000 -0.00000 -0.00001 -0.00001 3.11690 D13 1.96479 0.00000 0.00000 -0.00004 -0.00004 1.96475 D14 -2.23473 -0.00000 0.00000 -0.00005 -0.00005 -2.23478 D15 -0.16912 -0.00000 0.00000 -0.00005 -0.00005 -0.16916 D16 -0.01773 -0.00000 -0.00000 -0.00000 -0.00001 -0.01773 D17 3.12858 0.00000 -0.00000 0.00001 0.00001 3.12859 D18 -3.02692 -0.00000 -0.00000 0.00003 0.00003 -3.02689 D19 0.11939 0.00000 -0.00000 0.00004 0.00004 0.11943 D20 -0.00584 -0.00000 0.00000 -0.00000 0.00000 -0.00584 D21 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D22 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D23 -3.12670 0.00000 -0.00000 0.00001 0.00001 -3.12669 D24 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D25 3.13411 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 0.00000 0.00000 0.00001 0.00001 0.01536 D27 -3.13120 -0.00000 0.00000 -0.00001 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D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 -0.00000 0.00000 0.00001 0.00001 0.02600 D103 0.00996 -0.00000 0.00000 0.00001 0.00001 0.00997 D104 -3.11742 0.00000 0.00000 0.00002 0.00002 -3.11741 D105 3.13167 0.00000 -0.00000 -0.00000 -0.00000 3.13166 D106 -0.00851 0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00815 -0.00000 -0.00000 -0.00001 -0.00001 -0.00816 D108 3.13486 0.00000 -0.00000 -0.00000 -0.00001 3.13485 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00001 -0.00001 3.12261 D112 -0.01215 -0.00000 -0.00000 -0.00001 -0.00001 -0.01215 D113 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00140 D114 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13862 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00001 -0.00001 3.13285 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00559 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000542 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-1.123364D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752267 -1.716792 2.594926 2 9 0 -3.549026 -0.961914 1.776658 3 9 0 -6.994105 -0.947377 -1.385887 4 8 0 -0.814745 0.224921 -1.275956 5 7 0 -2.101919 2.015409 0.698673 6 7 0 1.550930 -1.060918 0.252301 7 7 0 -1.836195 2.723535 -0.423197 8 7 0 -3.642112 3.569136 0.631550 9 7 0 8.616255 1.014731 -1.665558 10 6 0 -1.510499 -0.227563 -0.142370 11 6 0 -0.881035 -1.589881 0.279249 12 6 0 -1.350853 0.812443 0.994256 13 6 0 -2.997674 -0.432046 -0.467442 14 6 0 -0.814486 -2.562936 -0.902249 15 6 0 0.484316 -1.420812 0.894358 16 6 0 -3.942825 -0.785206 0.493551 17 6 0 -3.470369 -0.263537 -1.768784 18 6 0 2.651579 -0.990947 1.079628 19 6 0 -5.287142 -0.963934 0.218970 20 6 0 -4.810632 -0.433414 -2.097508 21 6 0 -3.185575 2.525995 1.302907 22 6 0 2.407059 -1.309612 2.386710 23 6 0 -5.697939 -0.780545 -1.092160 24 6 0 3.945302 -0.575417 0.504091 25 6 0 -2.786457 3.642791 -0.416331 26 6 0 5.143811 -0.717480 1.213463 27 6 0 3.977992 -0.023260 -0.781822 28 6 0 6.346670 -0.308321 0.660758 29 6 0 5.176095 0.387318 -1.344863 30 6 0 6.366447 0.247966 -0.623237 31 6 0 7.610797 0.671956 -1.200520 32 1 0 -1.537702 -2.008197 1.047611 33 1 0 -0.294358 1.072320 1.085287 34 1 0 -1.710262 0.424367 1.946366 35 1 0 -0.148902 -2.172607 -1.672702 36 1 0 -1.807650 -2.710423 -1.333168 37 1 0 -0.435147 -3.531232 -0.567319 38 1 0 -0.997103 1.175203 -1.371429 39 1 0 -2.754320 0.001198 -2.537029 40 1 0 -5.985207 -1.234308 1.000742 41 1 0 -5.166137 -0.300250 -3.111882 42 1 0 -3.593540 2.113644 2.214379 43 1 0 3.090671 -1.315187 3.222521 44 1 0 -2.856887 4.391228 -1.192109 45 1 0 5.146259 -1.163138 2.202219 46 1 0 3.049873 0.079928 -1.331576 47 1 0 7.271381 -0.422781 1.214819 48 1 0 5.194696 0.816763 -2.340125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743291 4.676587 0.000000 4 O 4.605378 4.266536 6.290537 0.000000 5 N 5.066702 3.481469 6.087444 2.960037 0.000000 6 N 2.560455 5.323816 8.701389 3.096025 4.796492 7 N 5.960344 4.621222 6.403624 2.830835 1.353013 8 N 7.148877 4.674436 5.975349 4.776646 2.188782 9 N 9.351752 12.796485 15.735673 9.472030 11.021351 10 C 3.851065 2.894397 5.668721 1.404932 2.467397 11 C 2.836572 3.123260 6.368290 2.390934 3.829437 12 C 3.658181 2.931290 6.372467 2.405505 1.448653 13 C 5.009064 2.370809 4.132864 2.418776 2.855212 14 C 3.924399 4.149400 6.405593 2.812793 5.018134 15 C 1.746807 4.154141 7.832652 3.017659 4.305173 16 C 5.227573 1.353761 3.587324 3.733149 3.357745 17 C 6.243762 3.614426 3.609842 2.744778 3.626926 18 C 2.535816 6.239727 9.955896 4.363773 5.637290 19 C 6.533485 2.333976 2.342981 4.863180 4.387738 20 C 7.389982 4.108543 2.353320 4.132247 4.599184 21 C 5.931033 3.538651 5.813676 4.191218 1.341681 22 C 1.716824 5.997333 10.136349 5.113701 5.851163 23 C 7.488412 3.588989 1.339461 4.989020 4.894466 24 C 3.983692 7.611422 11.107699 5.144624 6.581726 25 C 7.093333 5.156940 6.301903 4.038371 2.088110 26 C 4.710915 8.714490 12.415251 6.526079 7.761074 27 C 4.967473 8.005179 11.027501 4.824530 6.581287 28 C 6.084583 9.979840 13.511973 7.437814 8.762409 29 C 6.286452 9.364404 12.243237 5.993437 7.732801 30 C 6.762831 10.273262 13.435581 7.210832 8.751258 31 C 8.194570 11.665109 14.695569 8.437730 9.987424 32 H 2.779039 2.381521 6.067914 3.302794 4.077929 33 H 3.339697 3.899868 7.421084 2.562100 2.075130 34 H 3.327046 2.309032 6.395669 3.350387 2.059502 35 H 4.385490 4.992465 6.959903 2.519702 5.193955 36 H 4.792745 3.969974 5.478177 3.099254 5.152519 37 H 3.834311 4.668176 7.096921 3.841217 5.928413 38 H 5.211132 4.581488 6.361571 0.972319 2.492366 39 H 6.448613 4.490773 4.494519 2.324287 3.866839 40 H 6.940300 2.571230 2.606952 5.834927 5.072655 41 H 8.342767 5.191404 2.596016 4.751952 5.410364 42 H 5.805436 3.106870 5.821993 4.844731 2.128837 43 H 2.454240 6.804476 11.093935 6.153089 6.665257 44 H 8.042110 6.160257 6.756835 4.640634 3.128826 45 H 4.446113 8.708018 12.661338 7.039743 8.056047 46 H 4.891280 7.368312 10.096524 3.867737 5.865915 47 H 6.788079 10.848388 14.510098 8.485806 9.698965 48 H 7.106956 9.826712 12.352717 6.131567 7.994475 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967705 2.255852 0.000000 9 N 7.609554 10.663826 12.730642 0.000000 10 C 3.197280 2.982267 4.422402 10.315743 0.000000 11 C 2.488972 4.473401 5.862006 10.038167 1.558813 12 C 3.532750 2.428374 3.602885 10.317886 1.548875 13 C 4.647936 3.362838 4.199111 11.764862 1.535960 14 C 3.030551 5.405567 6.924616 10.115395 2.552610 15 C 1.295927 4.929132 6.480437 8.866424 2.545180 16 C 5.505958 4.193993 4.366894 12.869810 2.575184 17 C 5.471201 3.661110 4.525536 12.154468 2.547078 18 C 1.378692 6.016309 7.784964 6.865578 4.404421 19 C 6.838842 5.091055 4.839945 14.169369 3.864692 20 C 6.810642 4.649400 4.983332 13.511662 3.841330 21 C 6.033589 2.199838 1.321851 12.262907 3.532249 22 C 2.313116 6.493616 7.967134 7.770300 4.786892 23 C 7.377824 5.257295 5.110511 14.437726 4.329265 24 C 2.456038 6.720762 8.646526 5.390153 5.504968 25 C 6.433108 1.322149 1.354852 11.768140 4.084453 26 C 3.735046 7.952340 9.793167 4.831893 6.808681 27 C 2.834920 6.440362 8.542184 4.834449 5.529392 28 C 4.871587 8.793542 10.715003 3.509021 7.898522 29 C 4.217836 7.448462 9.580759 3.511580 6.821628 30 C 5.066453 8.570402 10.619600 2.595380 7.905925 31 C 6.468039 9.698395 11.763422 1.159612 9.226422 32 H 3.327087 4.964037 5.975641 10.936280 2.141834 33 H 2.941030 2.716486 4.200884 9.325743 2.162368 34 H 3.963749 3.304068 3.917953 10.955888 2.197211 35 H 2.798378 5.327328 7.104907 9.326690 2.824723 36 H 4.063821 5.509697 6.830682 11.074522 2.769638 37 H 3.273948 6.411381 7.882711 10.188218 3.500171 38 H 3.758884 2.000138 4.091322 9.619195 1.934403 39 H 5.238667 3.566841 4.853684 11.448873 2.708102 40 H 7.575196 5.908166 5.357189 15.012329 4.726864 41 H 7.550850 5.240307 5.595363 13.920322 4.710305 42 H 6.355562 3.227543 2.150852 12.858484 3.921042 43 H 3.355244 7.340064 8.712066 7.736531 5.803118 44 H 7.158286 2.101009 2.148987 11.969038 4.924219 45 H 4.091334 8.411522 10.104300 5.634153 7.119328 46 H 2.461102 5.629163 7.798147 5.654202 4.722897 47 H 5.835856 9.773962 11.635288 3.488796 8.888278 48 H 4.850091 7.532849 9.720883 3.493036 7.133049 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525528 2.529294 0.000000 14 C 1.532058 3.908657 3.081567 0.000000 15 C 1.507026 2.892275 3.867352 2.493819 0.000000 16 C 3.173009 3.085693 1.393392 3.859415 4.490459 17 C 3.557847 3.644786 1.394750 3.618263 4.906235 18 C 3.671333 4.390782 5.883863 4.290989 2.217236 19 C 4.450756 4.387591 2.448619 4.880429 5.828775 20 C 4.735834 4.804293 2.438019 4.683235 6.161388 21 C 4.826926 2.529374 3.452455 6.031749 5.404841 22 C 3.915546 4.534749 6.174742 4.771417 2.436476 23 C 5.073298 5.078178 2.793413 5.202028 6.525065 24 C 4.936923 5.496878 7.012085 5.346363 3.584051 25 C 5.612069 3.472979 4.080627 6.529612 6.168950 26 C 6.158945 6.676030 8.318093 6.586596 4.723070 27 C 5.214433 5.678859 6.994702 5.425155 4.119284 28 C 7.350351 7.785833 9.413018 7.668666 5.971549 29 C 6.575400 6.946457 8.261460 6.692307 5.504202 30 C 7.531146 7.905166 9.390072 7.716529 6.299792 31 C 8.911612 9.227565 10.690925 9.029889 7.717184 32 H 1.093883 2.827325 2.628908 2.152377 2.111176 33 H 2.842746 1.091790 3.461503 4.175634 2.618873 34 H 2.743008 1.089171 2.866590 4.223861 3.054109 35 H 2.164648 4.179458 3.549325 1.090393 2.748810 36 H 2.171202 4.246898 2.712313 1.092620 3.446459 37 H 2.164333 4.705799 4.022620 1.092554 2.726863 38 H 3.222406 2.419338 2.720795 3.771891 3.750692 39 H 3.737934 3.885590 2.128406 3.606972 4.928012 40 H 5.167161 5.066208 3.424112 5.667713 6.473085 41 H 5.614715 5.714442 3.422378 5.379507 7.016641 42 H 4.981818 2.865567 3.745365 6.269522 5.555515 43 H 4.951035 5.405470 7.173821 5.815570 3.496367 44 H 6.468582 4.456011 4.879440 7.253676 7.021168 45 H 6.340993 6.897432 8.601466 6.864957 4.848774 46 H 4.564543 5.031149 6.130389 4.701311 3.713366 47 H 8.288504 8.713056 10.405939 8.628064 6.867533 48 H 7.040423 7.345905 8.495963 7.042736 6.136473 16 17 18 19 20 16 C 0.000000 17 C 2.369285 0.000000 18 C 6.623592 6.791231 0.000000 19 C 1.383664 2.782514 7.985283 0.000000 20 C 2.755074 1.390404 8.129553 2.423754 0.000000 21 C 3.491781 4.159072 6.818438 4.215579 4.791841 22 C 6.646809 7.273689 1.367406 8.001207 8.542306 23 C 2.365360 2.384782 8.629912 1.386163 1.385112 24 C 7.890923 7.762435 1.475679 9.245013 9.135363 25 C 4.666072 4.190019 7.299429 5.280052 4.851710 26 C 9.115361 9.127100 2.510760 10.481151 10.494482 27 C 8.058938 7.517307 2.482094 9.366385 8.896020 28 C 10.301897 10.113305 3.780890 11.660643 11.493871 29 C 9.375995 8.681282 3.761776 10.665402 10.048622 30 C 10.420929 9.916495 4.270235 11.746666 11.294462 31 C 11.767726 11.135094 5.705977 13.078529 12.502733 32 H 2.754507 3.835508 4.311136 3.979376 4.804559 33 H 4.136650 4.474068 3.596616 5.461203 5.726618 34 H 2.925419 4.168156 4.666905 4.207772 5.167301 35 H 4.583818 3.832222 4.100528 5.607212 4.993694 36 H 3.406220 2.990258 5.353774 4.191208 3.845372 37 H 4.579291 4.618865 4.323581 5.545370 5.575197 38 H 3.999829 2.888756 4.900282 5.050714 4.202124 39 H 3.348939 1.083057 6.579385 3.865514 2.147204 40 H 2.151803 3.864851 8.640573 1.082388 3.408843 41 H 3.838075 2.163537 8.897331 3.398484 1.083084 42 H 3.389186 4.640232 7.065951 4.039980 5.153755 43 H 7.562951 8.310616 2.211317 8.906877 9.566129 44 H 5.551232 4.730301 8.029433 6.047730 5.283374 45 H 9.256016 9.530185 2.741038 10.622091 10.870135 46 H 7.278556 6.543904 2.668205 8.543984 7.914399 47 H 11.243220 11.149548 4.656572 12.609562 12.527835 48 H 9.700016 8.750818 4.629253 10.935666 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793905 8.835917 0.000000 24 C 7.817050 2.539584 9.776614 0.000000 25 C 2.088614 7.704281 5.338480 7.997314 0.000000 26 C 8.939060 3.035941 11.084376 1.399934 9.195506 27 C 7.884256 3.763260 9.710480 1.399828 7.702680 28 C 9.965410 4.416110 12.180653 2.421251 10.009267 29 C 9.027855 4.946895 10.939487 2.420814 8.652313 30 C 10.007027 5.211774 12.117225 2.794776 9.764390 31 C 11.236826 6.623724 13.388202 4.230543 10.841758 32 H 4.831104 4.224020 4.836664 5.693119 5.969605 33 H 3.243404 3.829484 6.113352 4.585579 3.882363 34 H 2.647155 4.489200 5.156163 5.921581 4.135068 35 H 6.336600 4.874066 5.750363 4.904278 6.507997 36 H 6.022262 5.793404 4.349352 6.405483 6.493226 37 H 6.910326 4.662619 5.961436 5.391947 7.551030 38 H 3.710273 5.646789 5.099098 5.568627 3.194213 39 H 4.615809 7.252673 3.371003 7.380097 4.214213 40 H 4.697778 8.506274 2.160709 9.964727 6.002182 41 H 5.603628 9.413109 2.143075 9.806594 5.336332 42 H 1.080393 6.910540 4.872169 8.184758 3.148064 43 H 7.604660 1.079786 9.805201 2.944064 8.506669 44 H 3.132449 8.544978 5.901592 8.591532 1.080254 45 H 9.156305 2.749311 11.340015 2.161331 9.637518 46 H 7.197539 4.021154 8.793290 2.144980 6.898871 47 H 10.865126 5.081479 13.177761 3.404590 10.970398 48 H 9.296349 5.885182 11.079634 3.404221 8.682524 26 27 28 29 30 26 C 0.000000 27 C 2.412931 0.000000 28 C 1.385556 2.787998 0.000000 29 C 2.786871 1.386016 2.424185 0.000000 30 C 2.408401 2.409032 1.399461 1.398964 0.000000 31 C 3.720735 3.722352 2.454244 2.455530 1.435768 32 H 6.807060 6.140821 8.074810 7.519142 8.387943 33 H 5.726560 4.789505 6.796296 6.025007 6.925672 34 H 6.987079 6.324525 8.191689 7.632528 8.477453 35 H 6.201624 4.737574 7.149339 5.917456 7.029248 36 H 7.666809 6.403005 8.731481 7.639950 8.721922 37 H 6.497165 5.641602 7.608440 6.888080 7.781205 38 H 6.926379 5.151263 7.762836 6.223330 7.459318 39 H 8.772865 6.957397 9.651407 8.028813 9.322655 40 H 11.143042 10.193601 12.371266 11.519817 12.545828 41 H 11.188285 9.440392 12.115181 10.514603 11.810775 42 H 9.238960 8.418532 10.348306 9.620546 10.523030 43 H 2.934101 4.300137 4.263559 5.301746 5.288101 44 H 9.792693 8.146877 10.498778 8.976828 10.127197 45 H 1.084553 3.401275 2.132557 3.871252 3.385746 46 H 3.390819 1.083642 3.871563 2.148368 3.395533 47 H 2.147884 3.872028 1.084055 3.405650 2.155749 48 H 3.870980 2.148096 3.405607 1.084121 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238730 3.322185 0.000000 34 H 9.841054 2.599020 1.779350 0.000000 35 H 8.278129 3.058741 4.261128 4.720145 0.000000 36 H 10.008258 2.496818 4.737945 4.537811 1.776506 37 H 9.099722 2.478560 4.893222 4.857087 1.774730 38 H 8.624292 4.034605 2.557321 3.475646 3.466705 39 H 10.472432 4.285729 4.507759 4.622766 3.501528 40 H 13.904342 4.514576 6.141127 4.681940 6.487693 41 H 12.955638 5.777889 6.575288 6.168794 5.545234 42 H 11.801575 4.751568 3.639205 2.544057 6.734009 43 H 6.628994 5.160652 4.661156 5.263418 5.932386 44 H 11.108801 6.907187 4.771607 5.186595 7.116747 45 H 4.584773 6.835392 5.987079 7.042550 6.638732 46 H 4.601054 5.573746 4.243813 5.789856 3.927142 47 H 2.673483 8.952175 7.713138 9.051118 8.152316 48 H 2.675298 8.048748 6.475219 8.136733 6.159206 36 37 38 39 40 36 H 0.000000 37 H 1.773137 0.000000 38 H 3.969450 4.807589 0.000000 39 H 3.114218 4.662229 2.413447 0.000000 40 H 5.007797 6.207885 6.026120 4.947820 0.000000 41 H 4.500244 6.268677 4.752577 2.497637 4.296163 42 H 6.248689 7.041159 4.525503 5.267124 4.289729 43 H 6.833340 5.630731 6.634479 8.310789 9.344217 44 H 7.180128 8.307861 3.719378 4.592569 6.800120 45 H 7.952980 6.665606 7.481958 9.286296 11.196345 46 H 5.601927 5.076409 4.192759 5.928573 9.423354 47 H 9.703316 8.498768 8.809656 10.713113 13.283129 48 H 7.904925 7.330964 6.277357 7.993170 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055494 0.000000 43 H 10.456081 7.579704 0.000000 44 H 5.570290 4.163437 9.350164 0.000000 45 H 11.633132 9.333892 2.299909 10.316142 0.000000 46 H 8.415275 7.800304 4.763172 7.314135 4.292756 47 H 13.169177 11.201745 4.722880 11.469516 2.457484 48 H 10.449411 9.982910 6.317845 8.883846 4.955325 46 47 48 46 H 0.000000 47 H 4.955600 0.000000 48 H 2.482008 4.299619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6402236939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5980527790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 0.000005 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3338 2934. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 5 cycles NFock= 5 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 0.000000694 -0.000002111 -0.000000425 2 9 0.000000399 -0.000001472 0.000000337 3 9 -0.000000484 0.000000957 -0.000000519 4 8 -0.000000667 0.000000952 0.000000727 5 7 -0.000000423 -0.000000116 0.000001560 6 7 -0.000000934 -0.000000119 -0.000000638 7 7 -0.000001230 0.000000349 0.000002537 8 7 0.000000172 -0.000001083 0.000002507 9 7 -0.000000471 0.000000905 0.000000476 10 6 0.000000103 0.000000022 -0.000000947 11 6 0.000000680 -0.000000404 -0.000001499 12 6 0.000000239 -0.000001458 0.000000839 13 6 0.000000041 0.000000282 0.000001497 14 6 -0.000000350 0.000001605 -0.000000573 15 6 0.000000278 -0.000000318 -0.000002227 16 6 0.000001058 0.000000190 -0.000002051 17 6 0.000000227 0.000001144 0.000000135 18 6 0.000001520 -0.000000877 -0.000000059 19 6 -0.000001422 -0.000000230 -0.000001126 20 6 0.000000146 0.000001457 -0.000000280 21 6 0.000000056 -0.000000441 0.000002437 22 6 -0.000000672 -0.000001522 -0.000001782 23 6 0.000000360 0.000000469 0.000001001 24 6 -0.000000420 -0.000000338 -0.000000970 25 6 0.000001146 0.000000746 0.000001866 26 6 -0.000001044 -0.000000893 -0.000001191 27 6 -0.000000089 -0.000000033 0.000001516 28 6 0.000000476 0.000000313 -0.000001931 29 6 0.000000261 0.000001059 -0.000000132 30 6 -0.000000457 -0.000000300 0.000001043 31 6 0.000001196 0.000001535 -0.000000292 32 1 -0.000000299 -0.000001051 -0.000001146 33 1 0.000000151 -0.000000638 0.000000739 34 1 0.000000114 -0.000001391 0.000000620 35 1 -0.000000100 0.000001125 -0.000001483 36 1 -0.000000331 0.000000841 -0.000001889 37 1 0.000000235 0.000000175 -0.000002627 38 1 0.000000509 0.000001055 0.000000796 39 1 -0.000000520 0.000001624 -0.000000023 40 1 0.000000304 -0.000000651 -0.000000518 41 1 -0.000000060 0.000002187 0.000000306 42 1 0.000000205 -0.000002087 0.000001834 43 1 -0.000000024 -0.000002413 -0.000000856 44 1 -0.000000351 0.000000935 0.000003399 45 1 0.000000207 -0.000001537 -0.000000791 46 1 -0.000000425 0.000000861 -0.000000220 47 1 -0.000000013 -0.000000799 -0.000000635 48 1 0.000000011 0.000001495 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001302 RMS 0.000000308 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= 3.68D-11 DEPred=-1.12D-10 R=-3.28D-01 Trust test=-3.28D-01 RLast= 3.47D-04 DXMaxT set to 1.07D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00237 0.00321 0.00357 0.00465 0.00571 Eigenvalues --- 0.00709 0.01000 0.01231 0.01356 0.01519 Eigenvalues --- 0.01742 0.01808 0.01893 0.02085 0.02100 Eigenvalues --- 0.02152 0.02159 0.02163 0.02181 0.02189 Eigenvalues --- 0.02201 0.02210 0.02214 0.02218 0.02235 Eigenvalues --- 0.02252 0.02269 0.02280 0.02286 0.02312 Eigenvalues --- 0.02502 0.02513 0.02558 0.02897 0.03852 Eigenvalues --- 0.04768 0.04969 0.05090 0.05566 0.05631 Eigenvalues --- 0.05692 0.05727 0.06279 0.06413 0.06703 Eigenvalues --- 0.07863 0.08138 0.08183 0.09243 0.12579 Eigenvalues --- 0.14503 0.15201 0.15652 0.15926 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16014 Eigenvalues --- 0.16031 0.16114 0.16141 0.16410 0.17201 Eigenvalues --- 0.17412 0.18894 0.19755 0.21977 0.22265 Eigenvalues --- 0.22710 0.22999 0.23383 0.23824 0.24054 Eigenvalues --- 0.24286 0.24758 0.24882 0.24958 0.25010 Eigenvalues --- 0.25167 0.25371 0.25909 0.26563 0.27182 Eigenvalues --- 0.27799 0.28959 0.29389 0.30498 0.31346 Eigenvalues --- 0.31759 0.32526 0.33325 0.34160 0.34513 Eigenvalues --- 0.34579 0.34650 0.34812 0.34935 0.35208 Eigenvalues --- 0.35452 0.35492 0.35500 0.35596 0.35630 Eigenvalues --- 0.35699 0.35834 0.35991 0.36070 0.36279 Eigenvalues --- 0.36803 0.40351 0.40537 0.42002 0.42651 Eigenvalues --- 0.43232 0.43375 0.45044 0.45840 0.46695 Eigenvalues --- 0.46785 0.47079 0.47315 0.47686 0.47774 Eigenvalues --- 0.47950 0.49803 0.50196 0.50634 0.51939 Eigenvalues --- 0.53269 0.53497 0.54580 0.56060 0.61184 Eigenvalues --- 0.63580 0.64956 1.28181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.50583910D-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: 0.45028 0.54972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64460 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 -0.00000 0.00000 2.09032 A79 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 -0.00000 0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 -0.00000 0.00000 0.00000 0.00689 D2 -3.13960 0.00000 -0.00000 0.00001 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12238 -0.00000 0.00001 -0.00000 0.00001 3.12238 D5 -2.83086 0.00000 0.00001 0.00001 0.00002 -2.83084 D6 -0.74550 0.00000 0.00001 0.00001 0.00002 -0.74548 D7 1.36990 0.00000 0.00001 0.00001 0.00002 1.36992 D8 3.03581 0.00000 0.00002 -0.00000 0.00001 3.03582 D9 0.01143 0.00000 -0.00000 0.00000 -0.00000 0.01143 D10 -1.03237 0.00000 0.00000 -0.00001 -0.00000 -1.03238 D11 1.05129 0.00000 0.00001 -0.00001 -0.00000 1.05129 D12 3.11690 0.00000 0.00001 -0.00001 -0.00000 3.11690 D13 1.96475 0.00000 0.00002 -0.00001 0.00001 1.96476 D14 -2.23478 -0.00000 0.00003 -0.00002 0.00001 -2.23477 D15 -0.16916 -0.00000 0.00003 -0.00002 0.00001 -0.16915 D16 -0.01773 0.00000 0.00000 -0.00000 0.00000 -0.01773 D17 3.12859 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D18 -3.02689 0.00000 -0.00002 0.00000 -0.00001 -3.02690 D19 0.11943 -0.00000 -0.00002 0.00000 -0.00002 0.11941 D20 -0.00584 -0.00000 -0.00000 0.00000 0.00000 -0.00584 D21 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D22 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 0.00000 -0.00000 0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D25 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D26 0.01536 -0.00000 -0.00000 0.00000 -0.00000 0.01536 D27 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 -0.00000 0.00000 -0.00836 D29 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D30 -0.90579 -0.00000 0.00000 0.00000 0.00001 -0.90578 D31 1.26150 0.00000 0.00001 0.00000 0.00001 1.26151 D32 -2.97534 0.00000 0.00001 0.00000 0.00001 -2.97533 D33 -2.97622 -0.00000 0.00000 0.00000 0.00001 -2.97622 D34 -0.80894 0.00000 0.00000 0.00000 0.00001 -0.80893 D35 1.23741 0.00000 0.00000 0.00000 0.00001 1.23742 D36 1.19002 0.00000 0.00000 0.00000 0.00001 1.19003 D37 -2.92588 0.00000 0.00001 0.00000 0.00001 -2.92587 D38 -0.87953 0.00000 0.00001 0.00000 0.00001 -0.87952 D39 1.23618 0.00000 0.00000 0.00000 0.00000 1.23618 D40 -0.84767 0.00000 -0.00000 0.00000 0.00000 -0.84767 D41 -2.95398 0.00000 -0.00000 0.00000 0.00000 -2.95397 D42 -2.99279 0.00000 0.00000 0.00000 0.00000 -2.99278 D43 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-0.00000 0.00000 0.00308 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00402 D86 -3.12285 0.00000 -0.00001 0.00000 -0.00001 -3.12286 D87 3.13061 0.00000 0.00000 -0.00000 0.00000 3.13061 D88 0.00374 -0.00000 -0.00000 -0.00000 -0.00001 0.00373 D89 -2.93225 -0.00000 -0.00009 -0.00000 -0.00009 -2.93234 D90 0.21116 -0.00000 -0.00008 -0.00001 -0.00009 0.21107 D91 0.22487 -0.00000 -0.00009 0.00000 -0.00009 0.22478 D92 -2.91491 -0.00000 -0.00009 -0.00000 -0.00009 -2.91500 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12981 0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02600 -0.00000 -0.00001 -0.00000 -0.00001 0.02599 D103 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11741 -0.00000 -0.00001 -0.00000 -0.00001 -3.11742 D105 3.13166 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12261 0.00000 0.00001 -0.00000 0.00001 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13862 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13285 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.021099D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716830 2.594908 2 9 0 -3.549017 -0.961916 1.776656 3 9 0 -6.994110 -0.947372 -1.385876 4 8 0 -0.814749 0.224926 -1.275967 5 7 0 -2.101909 2.015404 0.698683 6 7 0 1.550928 -1.060921 0.252294 7 7 0 -1.836187 2.723539 -0.423181 8 7 0 -3.642085 3.569148 0.631589 9 7 0 8.616248 1.014739 -1.665558 10 6 0 -1.510498 -0.227562 -0.142380 11 6 0 -0.881037 -1.589886 0.279227 12 6 0 -1.350844 0.812434 0.994252 13 6 0 -2.997674 -0.432041 -0.467444 14 6 0 -0.814491 -2.562927 -0.902280 15 6 0 0.484312 -1.420827 0.894341 16 6 0 -3.942822 -0.785203 0.493550 17 6 0 -3.470375 -0.263533 -1.768785 18 6 0 2.651574 -0.990959 1.079627 19 6 0 -5.287142 -0.963930 0.218975 20 6 0 -4.810639 -0.433409 -2.097503 21 6 0 -3.185554 2.525996 1.302932 22 6 0 2.407047 -1.309641 2.386703 23 6 0 -5.697943 -0.780540 -1.092152 24 6 0 3.945296 -0.575420 0.504095 25 6 0 -2.786438 3.642807 -0.416299 26 6 0 5.143794 -0.717388 1.213505 27 6 0 3.977999 -0.023349 -0.781854 28 6 0 6.346652 -0.308226 0.660799 29 6 0 5.176101 0.387231 -1.344895 30 6 0 6.366442 0.247971 -0.623233 31 6 0 7.610791 0.671964 -1.200517 32 1 0 -1.537707 -2.008209 1.047583 33 1 0 -0.294348 1.072311 1.085279 34 1 0 -1.710247 0.424351 1.946362 35 1 0 -0.148917 -2.172585 -1.672735 36 1 0 -1.807658 -2.710418 -1.333192 37 1 0 -0.435140 -3.531225 -0.567367 38 1 0 -0.997088 1.175212 -1.371426 39 1 0 -2.754331 0.001202 -2.537034 40 1 0 -5.985201 -1.234305 1.000751 41 1 0 -5.166148 -0.300244 -3.111875 42 1 0 -3.593516 2.113635 2.214401 43 1 0 3.090654 -1.315232 3.222518 44 1 0 -2.856868 4.391253 -1.192067 45 1 0 5.146238 -1.162971 2.202295 46 1 0 3.049889 0.079768 -1.331637 47 1 0 7.271353 -0.422612 1.214892 48 1 0 5.194710 0.816607 -2.340188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443016 0.000000 3 F 8.743277 4.676589 0.000000 4 O 4.605387 4.266535 6.290537 0.000000 5 N 5.066705 3.481463 6.087450 2.960039 0.000000 6 N 2.560455 5.323807 8.701389 3.096032 4.796483 7 N 5.960351 4.621218 6.403634 2.830839 1.353013 8 N 7.148876 4.674440 5.975382 4.776653 2.188782 9 N 9.351759 12.796471 15.735672 9.472027 11.021336 10 C 3.851067 2.894397 5.668722 1.404931 2.467397 11 C 2.836572 3.123261 6.368285 2.390934 3.829437 12 C 3.658183 2.931286 6.372470 2.405505 1.448653 13 C 5.009058 2.370808 4.132866 2.418776 2.855212 14 C 3.924399 4.149406 6.405589 2.812786 5.018131 15 C 1.746809 4.154134 7.832646 3.017664 4.305172 16 C 5.227561 1.353762 3.587325 3.733147 3.357742 17 C 6.243757 3.614426 3.609843 2.744778 3.626933 18 C 2.535818 6.239714 9.955894 4.363782 5.637281 19 C 6.533471 2.333977 2.342981 4.863180 4.387739 20 C 7.389973 4.108542 2.353320 4.132246 4.599191 21 C 5.931031 3.538651 5.813697 4.191224 1.341681 22 C 1.716823 5.997313 10.136337 5.113708 5.851155 23 C 7.488399 3.588989 1.339461 4.989021 4.894471 24 C 3.983694 7.611408 11.107697 5.144629 6.581711 25 C 7.093337 5.156942 6.301930 4.038378 2.088110 26 C 4.710919 8.714465 12.415248 6.526075 7.761018 27 C 4.967475 8.005176 11.027503 4.824544 6.581320 28 C 6.084587 9.979816 13.511970 7.437808 8.762356 29 C 6.286455 9.364399 12.243238 5.993445 7.732826 30 C 6.762836 10.273248 13.435580 7.210832 8.751242 31 C 8.194576 11.665095 14.695569 8.437729 9.987409 32 H 2.779038 2.381521 6.067902 3.302794 4.077930 33 H 3.339710 3.899866 7.421087 2.562101 2.075129 34 H 3.327039 2.309029 6.395674 3.350387 2.059503 35 H 4.385500 4.992464 6.959892 2.519686 5.193944 36 H 4.792739 3.969981 5.478174 3.099255 5.152522 37 H 3.834308 4.668193 7.096925 3.841209 5.928413 38 H 5.211134 4.581493 6.361591 0.972319 2.492368 39 H 6.448614 4.490774 4.494517 2.324289 3.866850 40 H 6.940281 2.571228 2.606955 5.834926 5.072653 41 H 8.342758 5.191403 2.596015 4.751951 5.410373 42 H 5.805427 3.106866 5.822009 4.844732 2.128836 43 H 2.454236 6.804453 11.093920 6.153099 6.665252 44 H 8.042116 6.160261 6.756867 4.640643 3.128827 45 H 4.446119 8.707988 12.661338 7.039739 8.055963 46 H 4.891282 7.368322 10.096528 3.867765 5.865996 47 H 6.788082 10.848357 14.510093 8.485796 9.698888 48 H 7.106959 9.826714 12.352719 6.131578 7.994529 6 7 8 9 10 6 N 0.000000 7 N 5.123569 0.000000 8 N 6.967696 2.255850 0.000000 9 N 7.609551 10.663812 12.730617 0.000000 10 C 3.197277 2.982268 4.422409 10.315734 0.000000 11 C 2.488972 4.473403 5.862012 10.038161 1.558814 12 C 3.532738 2.428374 3.602886 10.317869 1.548875 13 C 4.647934 3.362841 4.199126 11.764856 1.535959 14 C 3.030557 5.405565 6.924622 10.115391 2.552607 15 C 1.295926 4.929133 6.480435 8.866421 2.545179 16 C 5.505952 4.193993 4.366906 12.869800 2.575183 17 C 5.471203 3.661122 4.525563 12.154467 2.547077 18 C 1.378694 6.016306 7.784951 6.865580 4.404420 19 C 6.838838 5.091059 4.839966 14.169362 3.864693 20 C 6.810642 4.649413 4.983365 13.511661 3.841329 21 C 6.033579 2.199837 1.321851 12.262885 3.532254 22 C 2.313115 6.493614 7.967120 7.770311 4.786889 23 C 7.377823 5.257304 5.110540 14.437724 4.329266 24 C 2.456036 6.720753 8.646505 5.390156 5.504964 25 C 6.433103 1.322148 1.354853 11.768119 4.084460 26 C 3.735054 7.952287 9.793094 4.831895 6.808667 27 C 2.834905 6.440404 8.542221 4.834451 5.529397 28 C 4.871591 8.793491 10.714931 3.509022 7.898507 29 C 4.217824 7.448496 9.580788 3.511581 6.821629 30 C 5.066451 8.570390 10.619576 2.595380 7.905918 31 C 6.468036 9.698382 11.763397 1.159612 9.226414 32 H 3.327087 4.964039 5.975649 10.936277 2.141835 33 H 2.941017 2.716483 4.200878 9.325724 2.162368 34 H 3.963731 3.304068 3.917956 10.955867 2.197210 35 H 2.798394 5.327316 7.104902 9.326693 2.824713 36 H 4.063829 5.509703 6.830698 11.074523 2.769641 37 H 3.273944 6.411380 7.882721 10.188200 3.500170 38 H 3.758875 2.000143 4.091333 9.619173 1.934405 39 H 5.238674 3.566859 4.853713 11.448877 2.708104 40 H 7.575189 5.908166 5.357204 15.012318 4.726864 41 H 7.550853 5.240322 5.595399 13.920325 4.710304 42 H 6.355546 3.227542 2.150854 12.858460 3.921044 43 H 3.355244 7.340066 8.712052 7.736552 5.803116 44 H 7.158285 2.101010 2.148987 11.969019 4.924227 45 H 4.091353 8.411441 10.104191 5.634152 7.119313 46 H 2.461076 5.629259 7.798240 5.654203 4.722914 47 H 5.835863 9.773886 11.635184 3.488798 8.888259 48 H 4.850074 7.532915 9.720950 3.493036 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525525 2.529293 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892271 3.867349 2.493819 0.000000 16 C 3.173008 3.085692 1.393390 3.859417 4.490453 17 C 3.557842 3.644789 1.394750 3.618254 4.906233 18 C 3.671334 4.390770 5.883861 4.290996 2.217237 19 C 4.450754 4.387592 2.448620 4.880431 5.828770 20 C 4.735827 4.804295 2.438019 4.683226 6.161383 21 C 4.826931 2.529375 3.452465 6.031753 5.404838 22 C 3.915544 4.534739 6.174734 4.771419 2.436475 23 C 5.073293 5.078180 2.793414 5.202024 6.525059 24 C 4.936922 5.496862 7.012081 5.346368 3.584050 25 C 5.612075 3.472981 4.080640 6.529616 6.168952 26 C 6.158954 6.675983 8.318083 6.586632 4.723077 27 C 5.214418 5.678877 6.994705 5.425119 4.119273 28 C 7.350357 7.785789 9.413007 7.668694 5.971553 29 C 6.575385 6.946468 8.261461 6.692275 5.504192 30 C 7.531142 7.905149 9.390067 7.716529 6.299791 31 C 8.911608 9.227548 10.690919 9.029886 7.717182 32 H 1.093884 2.827329 2.628900 2.152376 2.111177 33 H 2.842748 1.091791 3.461502 4.175631 2.618874 34 H 2.743006 1.089171 2.866590 4.223858 3.054099 35 H 2.164647 4.179448 3.549315 1.090393 2.748818 36 H 2.171201 4.246900 2.712316 1.092620 3.446459 37 H 2.164333 4.705798 4.022624 1.092554 2.726859 38 H 3.222405 2.419335 2.720807 3.771886 3.750688 39 H 3.737930 3.885596 2.128408 3.606960 4.928013 40 H 5.167158 5.066206 3.424111 5.667716 6.473076 41 H 5.614707 5.714445 3.422377 5.379495 7.016636 42 H 4.981818 2.865566 3.745369 6.269523 5.555508 43 H 4.951032 5.405463 7.173812 5.815570 3.496366 44 H 6.468589 4.456013 4.879454 7.253682 7.021172 45 H 6.341016 6.897366 8.601457 6.865024 4.848792 46 H 4.564517 5.031204 6.130400 4.701237 3.713347 47 H 8.288514 8.712996 10.405924 8.628108 6.867540 48 H 7.040401 7.345936 8.495966 7.042679 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791234 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755072 1.390404 8.129553 2.423753 0.000000 21 C 3.491789 4.159091 6.818424 4.215592 4.791862 22 C 6.646796 7.273685 1.367406 8.001193 8.542299 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890914 7.762437 1.475678 9.245006 9.135364 25 C 4.666081 4.190045 7.299422 5.280068 4.851739 26 C 9.115345 9.127099 2.510761 10.481139 10.494482 27 C 8.058937 7.517312 2.482092 9.366385 8.896023 28 C 10.301881 10.113303 3.780892 11.660631 11.493870 29 C 9.375993 8.681286 3.761775 10.665401 10.048624 30 C 10.420920 9.916495 4.270237 11.746660 11.294463 31 C 11.767717 11.135094 5.705980 13.078523 12.502734 32 H 2.754501 3.835496 4.311137 3.979368 4.804544 33 H 4.136649 4.474070 3.596605 5.461204 5.726620 34 H 2.925419 4.168159 4.666885 4.207775 5.167304 35 H 4.583812 3.832204 4.100547 5.607206 4.993677 36 H 3.406224 2.990253 5.353782 4.191211 3.845365 37 H 4.579303 4.618860 4.323579 5.545381 5.575192 38 H 3.999839 2.888777 4.900274 5.050730 4.202145 39 H 3.348938 1.083057 6.579394 3.865514 2.147203 40 H 2.151803 3.864851 8.640562 1.082387 3.408843 41 H 3.838073 2.163536 8.897334 3.398483 1.083084 42 H 3.389189 4.640243 7.065930 4.039987 5.153769 43 H 7.562934 8.310612 2.211318 8.906859 9.566120 44 H 5.551243 4.730330 8.029429 6.047749 5.283408 45 H 9.255999 9.530187 2.741043 10.622080 10.870139 46 H 7.278564 6.543913 2.668203 8.543992 7.914405 47 H 11.243199 11.149545 4.656573 12.609546 12.527833 48 H 9.700018 8.750822 4.629251 10.935668 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867594 0.000000 23 C 4.793924 8.835906 0.000000 24 C 7.817029 2.539587 9.776612 0.000000 25 C 2.088616 7.704274 5.338505 7.997300 0.000000 26 C 8.938992 3.035941 11.084371 1.399933 9.195441 27 C 7.884287 3.763268 9.710482 1.399827 7.702723 28 C 9.965345 4.416114 12.180648 2.421252 10.009203 29 C 9.027878 4.946904 10.939488 2.420815 8.652347 30 C 10.007004 5.211783 12.117223 2.794779 9.764371 31 C 11.236804 6.623734 13.388200 4.230546 10.841738 32 H 4.831110 4.224017 4.836652 5.693118 5.969612 33 H 3.243401 3.829481 6.113354 4.585561 3.882358 34 H 2.647158 4.489180 5.156166 5.921558 4.135071 35 H 6.336594 4.874081 5.750352 4.904295 6.507990 36 H 6.022273 5.793404 4.349350 6.405491 6.493240 37 H 6.910334 4.662616 5.961439 5.391941 7.551036 38 H 3.710282 5.646783 5.099117 5.568613 3.194224 39 H 4.615830 7.252676 3.371002 7.380106 4.214242 40 H 4.697787 8.506254 2.160709 9.964716 6.002194 41 H 5.603651 9.413104 2.143075 9.806599 5.336366 42 H 1.080393 6.910518 4.872181 8.184733 3.148066 43 H 7.604645 1.079786 9.805187 2.944072 8.506665 44 H 3.132450 8.544974 5.901621 8.591522 1.080254 45 H 9.156205 2.749306 11.340012 2.161332 9.637421 46 H 7.197620 4.021163 8.793296 2.144979 6.898971 47 H 10.865033 5.081480 13.177754 3.404590 10.970304 48 H 9.296405 5.885192 11.079637 3.404221 8.682596 26 27 28 29 30 26 C 0.000000 27 C 2.412929 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435769 32 H 6.807070 6.140808 8.074817 7.519130 8.387941 33 H 5.726504 4.789530 6.796245 6.025022 6.925652 34 H 6.987025 6.324534 8.191640 7.632532 8.477431 35 H 6.201675 4.737544 7.149381 5.917428 7.029257 36 H 7.666845 6.402978 8.731512 7.639925 8.721927 37 H 6.497205 5.641541 7.608470 6.888024 7.781192 38 H 6.926343 5.151274 7.762799 6.223334 7.459298 39 H 8.772872 6.957408 9.651413 8.028821 9.322662 40 H 11.143024 10.193598 12.371248 11.519813 12.545818 41 H 11.188290 9.440397 12.115185 10.514607 11.810779 42 H 9.238889 8.418556 10.348238 9.620564 10.523005 43 H 2.934099 4.300155 4.263566 5.301767 5.288118 44 H 9.792629 8.146925 10.498714 8.976867 10.127181 45 H 1.084553 3.401273 2.132555 3.871250 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147884 3.872026 1.084055 3.405648 2.155748 48 H 3.870977 2.148096 3.405605 1.084120 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238711 3.322193 0.000000 34 H 9.841032 2.599024 1.779350 0.000000 35 H 8.278135 3.058740 4.261120 4.720137 0.000000 36 H 10.008261 2.496810 4.737947 4.537812 1.776506 37 H 9.099708 2.478567 4.893219 4.857089 1.774729 38 H 8.624271 4.034606 2.557309 3.475645 3.466688 39 H 10.472437 4.285719 4.507765 4.622771 3.501506 40 H 13.904331 4.514567 6.141126 4.681939 6.487688 41 H 12.955642 5.777874 6.575291 6.168797 5.545213 42 H 11.801550 4.751570 3.639201 2.544057 6.734001 43 H 6.629014 5.160648 4.661157 5.263399 5.932401 44 H 11.108783 6.907195 4.771603 5.186598 7.116742 45 H 4.584772 6.835416 5.987001 7.042476 6.638814 46 H 4.601055 5.573723 4.243883 5.789898 3.927061 47 H 2.673484 8.952187 7.713068 9.051051 8.152374 48 H 2.675298 8.048728 6.475257 8.136756 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114210 4.662218 2.413472 0.000000 40 H 5.007800 6.207899 6.026132 4.947820 0.000000 41 H 4.500234 6.268668 4.752599 2.497634 4.296163 42 H 6.248695 7.041165 4.525509 5.267138 4.289732 43 H 6.833337 5.630725 6.634475 8.310793 9.344192 44 H 7.180145 8.307868 3.719391 4.592603 6.800134 45 H 7.953045 6.665690 7.481913 9.286308 11.196326 46 H 5.601866 5.076299 4.192804 5.928586 9.423358 47 H 9.703362 8.498821 8.809608 10.713118 13.283106 48 H 7.904878 7.330876 6.277376 7.993177 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055510 0.000000 43 H 10.456075 7.579681 0.000000 44 H 5.570331 4.163438 9.350163 0.000000 45 H 11.633142 9.333788 2.299884 10.316046 0.000000 46 H 8.415280 7.800374 4.763194 7.314244 4.292755 47 H 13.169181 11.201649 4.722878 11.469421 2.457480 48 H 10.449413 9.982959 6.317870 8.883928 4.955323 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6402146349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5980437603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 -0.000003 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3416 3117. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000213 -0.000001832 -0.000001265 2 9 0.000000133 -0.000001282 -0.000000286 3 9 -0.000000273 0.000000960 -0.000000301 4 8 -0.000000073 0.000000992 0.000000344 5 7 -0.000000196 -0.000000016 0.000001670 6 7 -0.000000207 -0.000000349 -0.000000686 7 7 -0.000000081 0.000000283 0.000001882 8 7 -0.000000021 -0.000000984 0.000002785 9 7 -0.000000273 0.000001103 0.000000442 10 6 -0.000000171 -0.000000016 -0.000000118 11 6 0.000000219 -0.000000272 -0.000001198 12 6 0.000000164 -0.000000991 0.000000722 13 6 0.000000055 0.000000392 -0.000000053 14 6 -0.000000135 0.000000780 -0.000001412 15 6 0.000000024 -0.000000575 -0.000001025 16 6 0.000000294 -0.000000319 -0.000000488 17 6 0.000000116 0.000001248 0.000000226 18 6 0.000000289 -0.000000576 -0.000000558 19 6 -0.000000357 -0.000000171 -0.000000438 20 6 -0.000000126 0.000001383 -0.000000053 21 6 -0.000000124 -0.000000711 0.000002139 22 6 0.000000031 -0.000001780 -0.000001103 23 6 0.000000175 0.000000690 -0.000000116 24 6 0.000000031 -0.000000408 -0.000000660 25 6 0.000000362 0.000000245 0.000002808 26 6 -0.000000180 -0.000000860 -0.000000792 27 6 -0.000000024 0.000000493 0.000000138 28 6 0.000000087 -0.000000292 -0.000000812 29 6 -0.000000012 0.000000948 0.000000056 30 6 -0.000000230 0.000000271 0.000000165 31 6 0.000000450 0.000001057 -0.000000069 32 1 0.000000007 -0.000000845 -0.000001216 33 1 0.000000124 -0.000000794 0.000000772 34 1 0.000000072 -0.000001303 0.000000464 35 1 -0.000000093 0.000001146 -0.000001451 36 1 -0.000000127 0.000000885 -0.000001806 37 1 0.000000036 0.000000333 -0.000002482 38 1 -0.000000091 0.000001002 0.000000889 39 1 -0.000000218 0.000001755 0.000000186 40 1 0.000000106 -0.000000711 -0.000000479 41 1 -0.000000117 0.000002162 0.000000186 42 1 0.000000150 -0.000001630 0.000001761 43 1 0.000000186 -0.000002340 -0.000000973 44 1 -0.000000152 0.000000828 0.000003325 45 1 0.000000108 -0.000001608 -0.000000927 46 1 -0.000000134 0.000000939 -0.000000064 47 1 0.000000072 -0.000000870 -0.000000600 48 1 -0.000000090 0.000001638 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000000928 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 0.000000095 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 20 DE= -9.14D-11 DEPred=-1.02D-10 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.99D-04 DXMaxT set to 1.07D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00130 0.00328 0.00362 0.00476 0.00581 Eigenvalues --- 0.00693 0.01000 0.01251 0.01360 0.01509 Eigenvalues --- 0.01711 0.01809 0.01894 0.02088 0.02100 Eigenvalues --- 0.02152 0.02161 0.02170 0.02179 0.02192 Eigenvalues --- 0.02195 0.02210 0.02214 0.02217 0.02225 Eigenvalues --- 0.02249 0.02271 0.02279 0.02287 0.02315 Eigenvalues --- 0.02489 0.02511 0.02597 0.02891 0.03878 Eigenvalues --- 0.04775 0.04943 0.05094 0.05579 0.05630 Eigenvalues --- 0.05688 0.05809 0.06285 0.06426 0.06658 Eigenvalues --- 0.07850 0.08156 0.08200 0.09281 0.12642 Eigenvalues --- 0.14819 0.15188 0.15749 0.15937 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16034 0.16109 0.16192 0.16321 0.17273 Eigenvalues --- 0.17434 0.19131 0.19971 0.21977 0.22201 Eigenvalues --- 0.22738 0.22946 0.23460 0.23990 0.24033 Eigenvalues --- 0.24229 0.24759 0.24890 0.25002 0.25010 Eigenvalues --- 0.25142 0.25373 0.25911 0.26588 0.27324 Eigenvalues --- 0.27897 0.28775 0.29498 0.30340 0.31450 Eigenvalues --- 0.31724 0.32615 0.33353 0.34252 0.34513 Eigenvalues --- 0.34598 0.34640 0.34814 0.34952 0.35183 Eigenvalues --- 0.35467 0.35493 0.35514 0.35598 0.35649 Eigenvalues --- 0.35676 0.35798 0.36008 0.36062 0.36292 Eigenvalues --- 0.37053 0.40564 0.40787 0.41985 0.42724 Eigenvalues --- 0.43216 0.43434 0.45013 0.45827 0.46656 Eigenvalues --- 0.46755 0.47072 0.47601 0.47749 0.47831 Eigenvalues --- 0.48139 0.49850 0.50204 0.50912 0.52006 Eigenvalues --- 0.53097 0.53517 0.54934 0.56498 0.62015 Eigenvalues --- 0.63511 0.65269 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.97109081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83980 0.16020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 0.00000 2.84787 R21 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90161 A11 1.93008 0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 -0.00000 0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 0.00000 2.11451 A38 2.18293 0.00000 -0.00000 0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 -0.00000 0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 0.00000 -0.00000 0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 0.00000 0.00000 -0.00000 -0.00000 2.14086 A56 2.21337 0.00000 -0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 0.00000 -0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12275 0.00000 -0.00000 0.00000 -0.00000 2.12275 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 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0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 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 0.000020 0.000004 NO Predicted change in Energy=-1.927159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716840 2.594904 2 9 0 -3.549013 -0.961879 1.776665 3 9 0 -6.994109 -0.947373 -1.385864 4 8 0 -0.814749 0.224930 -1.275973 5 7 0 -2.101911 2.015409 0.698678 6 7 0 1.550929 -1.060913 0.252295 7 7 0 -1.836207 2.723540 -0.423194 8 7 0 -3.642114 3.569127 0.631580 9 7 0 8.616255 1.014740 -1.665546 10 6 0 -1.510495 -0.227555 -0.142383 11 6 0 -0.881036 -1.589879 0.279227 12 6 0 -1.350835 0.812446 0.994245 13 6 0 -2.997672 -0.432034 -0.467443 14 6 0 -0.814492 -2.562922 -0.902279 15 6 0 0.484314 -1.420822 0.894341 16 6 0 -3.942819 -0.785182 0.493557 17 6 0 -3.470373 -0.263544 -1.768786 18 6 0 2.651577 -0.990963 1.079627 19 6 0 -5.287139 -0.963911 0.218986 20 6 0 -4.810637 -0.433424 -2.097501 21 6 0 -3.185562 2.525988 1.302929 22 6 0 2.407052 -1.309658 2.386700 23 6 0 -5.697941 -0.780539 -1.092144 24 6 0 3.945300 -0.575424 0.504097 25 6 0 -2.786472 3.642793 -0.416312 26 6 0 5.143800 -0.717416 1.213498 27 6 0 3.978001 -0.023327 -0.781841 28 6 0 6.346659 -0.308252 0.660795 29 6 0 5.176104 0.387254 -1.344880 30 6 0 6.366447 0.247971 -0.623227 31 6 0 7.610797 0.671965 -1.200508 32 1 0 -1.537708 -2.008199 1.047583 33 1 0 -0.294339 1.072329 1.085259 34 1 0 -1.710226 0.424365 1.946361 35 1 0 -0.148917 -2.172581 -1.672735 36 1 0 -1.807658 -2.710411 -1.333191 37 1 0 -0.435141 -3.531219 -0.567364 38 1 0 -0.997094 1.175214 -1.371439 39 1 0 -2.754329 0.001178 -2.537040 40 1 0 -5.985198 -1.234273 1.000766 41 1 0 -5.166147 -0.300274 -3.111875 42 1 0 -3.593513 2.113626 2.214402 43 1 0 3.090660 -1.315261 3.222513 44 1 0 -2.856918 4.391232 -1.192086 45 1 0 5.146245 -1.163019 2.202278 46 1 0 3.049890 0.079809 -1.331617 47 1 0 7.271362 -0.422657 1.214880 48 1 0 5.194711 0.816651 -2.340164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743273 4.676589 0.000000 4 O 4.605397 4.266534 6.290537 0.000000 5 N 5.066720 3.481437 6.087445 2.960042 0.000000 6 N 2.560455 5.323807 8.701387 3.096035 4.796485 7 N 5.960374 4.621189 6.403615 2.830841 1.353013 8 N 7.148889 4.674388 5.975343 4.776652 2.188781 9 N 9.351758 12.796467 15.735678 9.472033 11.021342 10 C 3.851074 2.894396 5.668722 1.404932 2.467396 11 C 2.836572 3.123269 6.368281 2.390935 3.829436 12 C 3.658197 2.931278 6.372473 2.405505 1.448653 13 C 5.009060 2.370808 4.132866 2.418775 2.855206 14 C 3.924393 4.149420 6.405585 2.812786 5.018130 15 C 1.746808 4.154137 7.832643 3.017669 4.305175 16 C 5.227563 1.353762 3.587325 3.733146 3.357726 17 C 6.243756 3.614426 3.609843 2.744778 3.626940 18 C 2.535818 6.239714 9.955893 4.363790 5.637291 19 C 6.533470 2.333977 2.342982 4.863180 4.387725 20 C 7.389970 4.108542 2.353320 4.132246 4.599195 21 C 5.931040 3.538606 5.813680 4.191224 1.341681 22 C 1.716823 5.997316 10.136336 5.113720 5.851174 23 C 7.488396 3.588989 1.339461 4.989020 4.894466 24 C 3.983693 7.611406 11.107698 5.144636 6.581721 25 C 7.093357 5.156900 6.301893 4.038378 2.088110 26 C 4.710919 8.714466 12.415248 6.526085 7.761038 27 C 4.967474 8.005171 11.027506 4.824547 6.581316 28 C 6.084587 9.979816 13.511972 7.437817 8.762373 29 C 6.286455 9.364394 12.243243 5.993448 7.732822 30 C 6.762836 10.273245 13.435584 7.210838 8.751250 31 C 8.194576 11.665092 14.695574 8.437735 9.987415 32 H 2.779037 2.381532 6.067893 3.302794 4.077927 33 H 3.339740 3.899864 7.421088 2.562095 2.075130 34 H 3.327042 2.309027 6.395686 3.350386 2.059503 35 H 4.385495 4.992475 6.959890 2.519685 5.193944 36 H 4.792734 3.969998 5.478170 3.099253 5.152519 37 H 3.834297 4.668209 7.096919 3.841208 5.928412 38 H 5.211151 4.581485 6.361585 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324290 3.866865 40 H 6.940281 2.571229 2.606955 5.834926 5.072634 41 H 8.342753 5.191403 2.596015 4.751951 5.410382 42 H 5.805429 3.106819 5.822000 4.844732 2.128836 43 H 2.454236 6.804456 11.093920 6.153113 6.665277 44 H 8.042139 6.160216 6.756818 4.640643 3.128827 45 H 4.446119 8.707991 12.661337 7.039750 8.055991 46 H 4.891281 7.368314 10.096532 3.867763 5.865979 47 H 6.788083 10.848358 14.510095 8.485806 9.698912 48 H 7.106958 9.826706 12.352725 6.131578 7.994516 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967699 2.255851 0.000000 9 N 7.609552 10.663836 12.730643 0.000000 10 C 3.197276 2.982265 4.422399 10.315735 0.000000 11 C 2.488972 4.473402 5.862000 10.038163 1.558814 12 C 3.532733 2.428374 3.602884 10.317863 1.548875 13 C 4.647933 3.362827 4.199101 11.764859 1.535959 14 C 3.030559 5.405562 6.924608 10.115395 2.552607 15 C 1.295926 4.929143 6.480435 8.866422 2.545181 16 C 5.505952 4.193969 4.366862 12.869801 2.575183 17 C 5.471201 3.661118 4.525552 12.154474 2.547077 18 C 1.378694 6.016329 7.784967 6.865581 4.404423 19 C 6.838838 5.091033 4.839915 14.169364 3.864692 20 C 6.810640 4.649405 4.983347 13.511669 3.841329 21 C 6.033576 2.199838 1.321850 12.262895 3.532248 22 C 2.313115 6.493646 7.967145 7.770311 4.786896 23 C 7.377822 5.257286 5.110504 14.437729 4.329266 24 C 2.456036 6.720778 8.646525 5.390157 5.504966 25 C 6.433112 1.322148 1.354853 11.768153 4.084452 26 C 3.735053 7.952323 9.793128 4.831895 6.808672 27 C 2.834907 6.440413 8.542226 4.834451 5.529394 28 C 4.871591 8.793526 10.714967 3.509022 7.898511 29 C 4.217825 7.448506 9.580797 3.511581 6.821627 30 C 5.066451 8.570414 10.619600 2.595381 7.905919 31 C 6.468037 9.698406 11.763422 1.159612 9.226415 32 H 3.327088 4.964035 5.975630 10.936279 2.141834 33 H 2.941015 2.716484 4.200883 9.325714 2.162368 34 H 3.963716 3.304068 3.917954 10.955849 2.197212 35 H 2.798397 5.327317 7.104893 9.326699 2.824712 36 H 4.063831 5.509695 6.830677 11.074529 2.769640 37 H 3.273947 6.411379 7.882706 10.188205 3.500170 38 H 3.758883 2.000148 4.091336 9.619186 1.934404 39 H 5.238672 3.566868 4.853717 11.448886 2.708104 40 H 7.575189 5.908136 5.357145 15.012319 4.726864 41 H 7.550849 5.240320 5.595390 13.920335 4.710304 42 H 6.355538 3.227543 2.150854 12.858460 3.921037 43 H 3.355244 7.340103 8.712085 7.736551 5.803125 44 H 7.158299 2.101010 2.148987 11.969067 4.924218 45 H 4.091351 8.411485 10.104234 5.634152 7.119320 46 H 2.461079 5.629253 7.798230 5.654204 4.722908 47 H 5.835862 9.773927 11.635228 3.488797 8.888264 48 H 4.850076 7.532915 9.720950 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859423 4.490453 17 C 3.557834 3.644795 1.394750 3.618242 4.906229 18 C 3.671334 4.390772 5.883863 4.290995 2.217237 19 C 4.450754 4.387591 2.448620 4.880435 5.828769 20 C 4.735820 4.804301 2.438019 4.683214 6.161378 21 C 4.826921 2.529375 3.452451 6.031743 5.404835 22 C 3.915544 4.534751 6.174738 4.771414 2.436475 23 C 5.073290 5.078183 2.793414 5.202020 6.525057 24 C 4.936922 5.496861 7.012083 5.346369 3.584050 25 C 5.612068 3.472980 4.080617 6.529607 6.168958 26 C 6.158953 6.675990 8.318087 6.586626 4.723076 27 C 5.214421 5.678864 6.994705 5.425129 4.119275 28 C 7.350356 7.785793 9.413010 7.668691 5.971553 29 C 6.575387 6.946455 8.261461 6.692285 5.504193 30 C 7.531143 7.905144 9.390069 7.716532 6.299791 31 C 8.911609 9.227542 10.690922 9.029891 7.717183 32 H 1.093884 2.827332 2.628896 2.152375 2.111177 33 H 2.842754 1.091791 3.461502 4.175633 2.618883 34 H 2.743004 1.089171 2.866598 4.223857 3.054090 35 H 2.164646 4.179447 3.549315 1.090393 2.748818 36 H 2.171201 4.246901 2.712315 1.092620 3.446458 37 H 2.164333 4.705798 4.022622 1.092554 2.726858 38 H 3.222406 2.419337 2.720802 3.771885 3.750697 39 H 3.737920 3.885604 2.128408 3.606941 4.928008 40 H 5.167161 5.066204 3.424112 5.667724 6.473076 41 H 5.614697 5.714452 3.422377 5.379479 7.016630 42 H 4.981806 2.865564 3.745358 6.269511 5.555498 43 H 4.951032 5.405479 7.173817 5.815564 3.496366 44 H 6.468582 4.456012 4.879428 7.253671 7.021181 45 H 6.341013 6.897380 8.601461 6.865011 4.848790 46 H 4.564521 5.031180 6.130398 4.701255 3.713349 47 H 8.288512 8.713004 10.405929 8.628101 6.867539 48 H 7.040404 7.345916 8.495966 7.042694 6.136460 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791234 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129553 2.423753 0.000000 21 C 3.491757 4.159091 6.818432 4.215561 4.791859 22 C 6.646798 7.273687 1.367406 8.001194 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890914 7.762439 1.475678 9.245006 9.135366 25 C 4.666043 4.190033 7.299446 5.280025 4.851720 26 C 9.115347 9.127102 2.510761 10.481140 10.494484 27 C 8.058936 7.517315 2.482092 9.366385 8.896027 28 C 10.301883 10.113307 3.780892 11.660632 11.493874 29 C 9.375991 8.681290 3.761775 10.665401 10.048630 30 C 10.420920 9.916500 4.270237 11.746661 11.294468 31 C 11.767718 11.135100 5.705980 13.078525 12.502741 32 H 2.754501 3.835485 4.311137 3.979365 4.804533 33 H 4.136648 4.474071 3.596614 5.461204 5.726622 34 H 2.925425 4.168170 4.666874 4.207783 5.167317 35 H 4.583818 3.832194 4.100547 5.607211 4.993669 36 H 3.406233 2.990238 5.353781 4.191217 3.845351 37 H 4.579309 4.618846 4.323576 5.545385 5.575178 38 H 3.999832 2.888774 4.900291 5.050722 4.202142 39 H 3.348938 1.083056 6.579396 3.865514 2.147202 40 H 2.151803 3.864851 8.640562 1.082387 3.408842 41 H 3.838073 2.163536 8.897334 3.398483 1.083084 42 H 3.389161 4.640246 7.065929 4.039962 5.153772 43 H 7.562937 8.310615 2.211318 8.906860 9.566122 44 H 5.551201 4.730312 8.029460 6.047698 5.283380 45 H 9.256002 9.530189 2.741043 10.622080 10.870139 46 H 7.278561 6.543915 2.668202 8.543990 7.914409 47 H 11.243202 11.149549 4.656573 12.609548 12.527837 48 H 9.700015 8.750827 4.629251 10.935668 10.086059 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793907 8.835906 0.000000 24 C 7.817038 2.539587 9.776613 0.000000 25 C 2.088615 7.704306 5.338471 7.997328 0.000000 26 C 8.939012 3.035942 11.084373 1.399933 9.195483 27 C 7.884282 3.763267 9.710484 1.399827 7.702736 28 C 9.965365 4.416115 12.180650 2.421252 10.009246 29 C 9.027876 4.946903 10.939492 2.420815 8.652363 30 C 10.007014 5.211782 12.117226 2.794779 9.764403 31 C 11.236814 6.623734 13.388205 4.230547 10.841771 32 H 4.831095 4.224017 4.836644 5.693118 5.969599 33 H 3.243405 3.829507 6.113355 4.585562 3.882361 34 H 2.647157 4.489177 5.156178 5.921544 4.135070 35 H 6.336588 4.874077 5.750350 4.904297 6.507985 36 H 6.022261 5.793399 4.349346 6.405492 6.493223 37 H 6.910323 4.662605 5.961434 5.391940 7.551027 38 H 3.710286 5.646805 5.099111 5.568629 3.194227 39 H 4.615841 7.252679 3.371002 7.380109 4.214247 40 H 4.697747 8.506254 2.160709 9.964716 6.002144 41 H 5.603656 9.413103 2.143075 9.806601 5.336355 42 H 1.080393 6.910524 4.872172 8.184732 3.148066 43 H 7.604668 1.079786 9.805188 2.944072 8.506705 44 H 3.132449 8.545012 5.901577 8.591558 1.080254 45 H 9.156233 2.749308 11.340012 2.161332 9.637470 46 H 7.197603 4.021162 8.793298 2.144979 6.898968 47 H 10.865060 5.081480 13.177756 3.404591 10.970355 48 H 9.296394 5.885191 11.079641 3.404221 8.682602 26 27 28 29 30 26 C 0.000000 27 C 2.412929 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807069 6.140810 8.074817 7.519132 8.387942 33 H 5.726516 4.789511 6.796252 6.025003 6.925646 34 H 6.987018 6.324511 8.191631 7.632509 8.477414 35 H 6.201669 4.737556 7.149378 5.917441 7.029261 36 H 7.666839 6.402988 8.731509 7.639935 8.721931 37 H 6.497195 5.641553 7.608463 6.888036 7.781195 38 H 6.926365 5.151281 7.762819 6.223340 7.459313 39 H 8.772876 6.957413 9.651419 8.028828 9.322668 40 H 11.143025 10.193597 12.371249 11.519813 12.545818 41 H 11.188291 9.440402 12.115189 10.514615 11.810786 42 H 9.238899 8.418543 10.348247 9.620553 10.523005 43 H 2.934100 4.300153 4.263566 5.301766 5.288118 44 H 9.792681 8.146947 10.498769 8.976894 10.127225 45 H 1.084553 3.401273 2.132556 3.871250 3.385745 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405648 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238702 3.322204 0.000000 34 H 9.841015 2.599025 1.779351 0.000000 35 H 8.278141 3.058740 4.261117 4.720134 0.000000 36 H 10.008266 2.496809 4.737948 4.537816 1.776506 37 H 9.099711 2.478567 4.893224 4.857087 1.774729 38 H 8.624284 4.034606 2.557306 3.475647 3.466687 39 H 10.472446 4.285707 4.507767 4.622782 3.501489 40 H 13.904332 4.514568 6.141126 4.681946 6.487696 41 H 12.955650 5.777860 6.575293 6.168811 5.545200 42 H 11.801550 4.751552 3.639205 2.544056 6.733992 43 H 6.629014 5.160647 4.661187 5.263400 5.932396 44 H 11.108829 6.907181 4.771607 5.186596 7.116736 45 H 4.584773 6.835413 5.987025 7.042477 6.638802 46 H 4.601056 5.573726 4.243849 5.789867 3.927084 47 H 2.673483 8.952186 7.713081 9.051046 8.152368 48 H 2.675298 8.048731 6.475227 8.136728 6.159167 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807581 0.000000 39 H 3.114186 4.662197 2.413475 0.000000 40 H 5.007812 6.207908 6.026124 4.947820 0.000000 41 H 4.500214 6.268648 4.752597 2.497633 4.296163 42 H 6.248682 7.041151 4.525512 5.267150 4.289697 43 H 6.833331 5.630712 6.634501 8.310798 9.344193 44 H 7.180125 8.307858 3.719393 4.592602 6.800077 45 H 7.953033 6.665670 7.481938 9.286310 11.196327 46 H 5.601884 5.076322 4.192801 5.928590 9.423356 47 H 9.703355 8.498808 8.809631 10.713124 13.283108 48 H 7.904894 7.330895 6.277376 7.993185 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055519 0.000000 43 H 10.456077 7.579692 0.000000 44 H 5.570310 4.163438 9.350211 0.000000 45 H 11.633141 9.333806 2.299888 10.316105 0.000000 46 H 8.415286 7.800351 4.763191 7.314248 4.292755 47 H 13.169184 11.201665 4.722880 11.469484 2.457481 48 H 10.449423 9.982941 6.317868 8.883944 4.955323 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482008 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407537273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985827765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000214 -0.000002010 -0.000001161 2 9 0.000000121 -0.000001345 -0.000000232 3 9 -0.000000282 0.000000953 -0.000000349 4 8 -0.000000089 0.000000979 0.000000314 5 7 -0.000000047 -0.000000386 0.000001585 6 7 -0.000000327 -0.000000385 -0.000000701 7 7 -0.000000280 0.000000394 0.000002558 8 7 0.000000194 -0.000000166 0.000002924 9 7 -0.000000186 0.000001135 0.000000374 10 6 -0.000000071 0.000000104 -0.000000086 11 6 0.000000127 -0.000000139 -0.000001065 12 6 0.000000106 -0.000000941 0.000000645 13 6 -0.000000099 0.000000197 0.000000274 14 6 -0.000000062 0.000000720 -0.000001488 15 6 0.000000116 -0.000000552 -0.000001255 16 6 0.000000310 -0.000000249 -0.000000812 17 6 -0.000000034 0.000001270 0.000000108 18 6 0.000000431 -0.000000754 -0.000000570 19 6 -0.000000390 -0.000000234 -0.000000607 20 6 -0.000000123 0.000001466 -0.000000083 21 6 0.000000152 -0.000001244 0.000001858 22 6 -0.000000043 -0.000001539 -0.000001027 23 6 0.000000267 0.000000683 0.000000247 24 6 0.000000031 -0.000000394 -0.000000556 25 6 0.000000064 0.000000164 0.000002264 26 6 -0.000000045 -0.000000791 -0.000000807 27 6 -0.000000009 0.000000485 0.000000017 28 6 0.000000037 -0.000000198 -0.000000994 29 6 0.000000267 0.000000886 0.000000160 30 6 0.000000001 0.000000355 0.000000118 31 6 -0.000000145 0.000000851 0.000000207 32 1 0.000000066 -0.000000789 -0.000001187 33 1 0.000000044 -0.000000843 0.000000807 34 1 0.000000103 -0.000001350 0.000000442 35 1 -0.000000095 0.000001123 -0.000001460 36 1 -0.000000081 0.000000878 -0.000001785 37 1 0.000000030 0.000000318 -0.000002478 38 1 -0.000000094 0.000000887 0.000000940 39 1 -0.000000117 0.000001859 0.000000188 40 1 0.000000158 -0.000000743 -0.000000484 41 1 -0.000000147 0.000002200 0.000000135 42 1 0.000000092 -0.000001634 0.000001799 43 1 0.000000162 -0.000002246 -0.000001004 44 1 -0.000000128 0.000000939 0.000003387 45 1 0.000000099 -0.000001532 -0.000000885 46 1 -0.000000139 0.000000860 -0.000000128 47 1 -0.000000024 -0.000000795 -0.000000545 48 1 -0.000000133 0.000001552 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000000928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000778 RMS 0.000000163 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 19 21 DE= -7.09D-11 DEPred=-1.93D-11 R= 3.68D+00 Trust test= 3.68D+00 RLast= 6.61D-05 DXMaxT set to 1.07D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00069 0.00296 0.00323 0.00569 0.00635 Eigenvalues --- 0.00740 0.01045 0.01229 0.01372 0.01517 Eigenvalues --- 0.01804 0.01820 0.01901 0.02084 0.02100 Eigenvalues --- 0.02152 0.02159 0.02168 0.02183 0.02188 Eigenvalues --- 0.02205 0.02210 0.02217 0.02220 0.02248 Eigenvalues --- 0.02272 0.02277 0.02287 0.02308 0.02459 Eigenvalues --- 0.02510 0.02594 0.02875 0.02983 0.03879 Eigenvalues --- 0.04911 0.05040 0.05054 0.05558 0.05630 Eigenvalues --- 0.05690 0.05819 0.06173 0.06406 0.06682 Eigenvalues --- 0.08039 0.08166 0.08185 0.09291 0.12596 Eigenvalues --- 0.14907 0.15031 0.15423 0.15916 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16030 0.16085 0.16138 0.16366 0.17195 Eigenvalues --- 0.17506 0.19199 0.21043 0.21992 0.22382 Eigenvalues --- 0.22727 0.23097 0.23327 0.23880 0.24078 Eigenvalues --- 0.24498 0.24751 0.24829 0.24991 0.25109 Eigenvalues --- 0.25228 0.25895 0.26190 0.26956 0.27351 Eigenvalues --- 0.27940 0.29120 0.30111 0.30296 0.31327 Eigenvalues --- 0.32436 0.32588 0.33785 0.34337 0.34511 Eigenvalues --- 0.34621 0.34657 0.34818 0.34994 0.35312 Eigenvalues --- 0.35460 0.35502 0.35514 0.35589 0.35653 Eigenvalues --- 0.35736 0.35926 0.36015 0.36089 0.36346 Eigenvalues --- 0.37062 0.40363 0.41250 0.42280 0.42698 Eigenvalues --- 0.43270 0.43550 0.45021 0.45919 0.46568 Eigenvalues --- 0.46814 0.46894 0.47288 0.47691 0.47764 Eigenvalues --- 0.48009 0.49792 0.50248 0.50644 0.51906 Eigenvalues --- 0.53222 0.53494 0.54761 0.56319 0.61520 Eigenvalues --- 0.63402 0.64936 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.47157804D-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: -0.02944 1.02944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 0.00000 2.49850 R13 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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=-2.821986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716826 2.594908 2 9 0 -3.549018 -0.961902 1.776657 3 9 0 -6.994106 -0.947368 -1.385879 4 8 0 -0.814747 0.224933 -1.275965 5 7 0 -2.101915 2.015406 0.698687 6 7 0 1.550931 -1.060918 0.252295 7 7 0 -1.836200 2.723543 -0.423178 8 7 0 -3.642113 3.569127 0.631587 9 7 0 8.616255 1.014727 -1.665559 10 6 0 -1.510496 -0.227557 -0.142378 11 6 0 -0.881035 -1.589881 0.279229 12 6 0 -1.350842 0.812440 0.994253 13 6 0 -2.997672 -0.432036 -0.467444 14 6 0 -0.814491 -2.562924 -0.902277 15 6 0 0.484315 -1.420822 0.894342 16 6 0 -3.942821 -0.785194 0.493550 17 6 0 -3.470370 -0.263532 -1.768786 18 6 0 2.651577 -0.990958 1.079627 19 6 0 -5.287140 -0.963922 0.218974 20 6 0 -4.810634 -0.433409 -2.097505 21 6 0 -3.185569 2.525983 1.302933 22 6 0 2.407051 -1.309641 2.386702 23 6 0 -5.697939 -0.780536 -1.092155 24 6 0 3.945300 -0.575421 0.504094 25 6 0 -2.786464 3.642797 -0.416298 26 6 0 5.143798 -0.717395 1.213503 27 6 0 3.978003 -0.023348 -0.781853 28 6 0 6.346657 -0.308235 0.660796 29 6 0 5.176107 0.387229 -1.344895 30 6 0 6.366447 0.247965 -0.623235 31 6 0 7.610798 0.671955 -1.200519 32 1 0 -1.537705 -2.008202 1.047586 33 1 0 -0.294346 1.072321 1.085275 34 1 0 -1.710239 0.424356 1.946365 35 1 0 -0.148918 -2.172582 -1.672734 36 1 0 -1.807658 -2.710415 -1.333187 37 1 0 -0.435139 -3.531220 -0.567363 38 1 0 -0.997092 1.175218 -1.371426 39 1 0 -2.754325 0.001201 -2.537035 40 1 0 -5.985201 -1.234293 1.000750 41 1 0 -5.166141 -0.300247 -3.111879 42 1 0 -3.593528 2.113617 2.214401 43 1 0 3.090658 -1.315235 3.222517 44 1 0 -2.856903 4.391242 -1.192067 45 1 0 5.146241 -1.162980 2.202291 46 1 0 3.049894 0.079774 -1.331635 47 1 0 7.271358 -0.422625 1.214888 48 1 0 5.194716 0.816608 -2.340186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443020 0.000000 3 F 8.743279 4.676589 0.000000 4 O 4.605388 4.266534 6.290536 0.000000 5 N 5.066707 3.481449 6.087444 2.960041 0.000000 6 N 2.560455 5.323810 8.701389 3.096033 4.796489 7 N 5.960356 4.621204 6.403622 2.830842 1.353013 8 N 7.148877 4.674407 5.975346 4.776650 2.188781 9 N 9.351759 12.796475 15.735674 9.472031 11.021351 10 C 3.851068 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123264 6.368285 2.390935 3.829436 12 C 3.658185 2.931283 6.372471 2.405505 1.448654 13 C 5.009059 2.370808 4.132866 2.418775 2.855208 14 C 3.924397 4.149409 6.405587 2.812790 5.018132 15 C 1.746808 4.154137 7.832647 3.017665 4.305174 16 C 5.227564 1.353762 3.587325 3.733147 3.357733 17 C 6.243756 3.614426 3.609843 2.744777 3.626933 18 C 2.535818 6.239717 9.955894 4.363784 5.637289 19 C 6.533474 2.333977 2.342982 4.863180 4.387730 20 C 7.389972 4.108542 2.353320 4.132246 4.599190 21 C 5.931031 3.538623 5.813676 4.191222 1.341681 22 C 1.716823 5.997318 10.136339 5.113710 5.851162 23 C 7.488400 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611411 11.107698 5.144631 6.581722 25 C 7.093341 5.156918 6.301901 4.038377 2.088110 26 C 4.710918 8.714469 12.415248 6.526078 7.761030 27 C 4.967475 8.005180 11.027504 4.824546 6.581331 28 C 6.084587 9.979820 13.511970 7.437811 8.762369 29 C 6.286456 9.364403 12.243239 5.993448 7.732838 30 C 6.762836 10.273252 13.435581 7.210835 8.751256 31 C 8.194576 11.665099 14.695570 8.437732 9.987424 32 H 2.779037 2.381526 6.067902 3.302795 4.077926 33 H 3.339718 3.899867 7.421087 2.562096 2.075130 34 H 3.327036 2.309030 6.395681 3.350386 2.059503 35 H 4.385499 4.992466 6.959888 2.519689 5.193946 36 H 4.792737 3.969983 5.478171 3.099260 5.152522 37 H 3.834306 4.668197 7.096923 3.841212 5.928413 38 H 5.211138 4.581489 6.361585 0.972319 2.492372 39 H 6.448612 4.490774 4.494517 2.324288 3.866854 40 H 6.940285 2.571229 2.606955 5.834926 5.072641 41 H 8.342756 5.191403 2.596015 4.751950 5.410374 42 H 5.805424 3.106834 5.821991 4.844729 2.128836 43 H 2.454236 6.804458 11.093923 6.153101 6.665261 44 H 8.042122 6.160236 6.756831 4.640643 3.128827 45 H 4.446118 8.707992 12.661339 7.039741 8.055975 46 H 4.891282 7.368324 10.096529 3.867767 5.866005 47 H 6.788082 10.848361 14.510094 8.485799 9.698902 48 H 7.106959 9.826717 12.352720 6.131581 7.994541 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967703 2.255851 0.000000 9 N 7.609552 10.663836 12.730649 0.000000 10 C 3.197279 2.982268 4.422400 10.315738 0.000000 11 C 2.488972 4.473404 5.862003 10.038162 1.558814 12 C 3.532740 2.428374 3.602885 10.317875 1.548875 13 C 4.647935 3.362834 4.199105 11.764859 1.535959 14 C 3.030557 5.405567 6.924611 10.115392 2.552608 15 C 1.295926 4.929139 6.480435 8.866422 2.545180 16 C 5.505954 4.193981 4.366875 12.869804 2.575183 17 C 5.471202 3.661118 4.525545 12.154469 2.547077 18 C 1.378694 6.016318 7.784963 6.865581 4.404422 19 C 6.838840 5.091045 4.839928 14.169365 3.864693 20 C 6.810641 4.649406 4.983341 13.511663 3.841329 21 C 6.033583 2.199837 1.321850 12.262907 3.532248 22 C 2.313115 6.493626 7.967132 7.770311 4.786891 23 C 7.377823 5.257293 5.110507 14.437726 4.329266 24 C 2.456037 6.720770 8.646524 5.390157 5.504966 25 C 6.433113 1.322148 1.354853 11.768152 4.084454 26 C 3.735053 7.952305 9.793117 4.831895 6.808670 27 C 2.834906 6.440421 8.542240 4.834451 5.529399 28 C 4.871591 8.793511 10.714958 3.509022 7.898510 29 C 4.217825 7.448515 9.580812 3.511581 6.821632 30 C 5.066451 8.570411 10.619604 2.595380 7.905921 31 C 6.468037 9.698404 11.763427 1.159612 9.226418 32 H 3.327087 4.964037 5.975633 10.936278 2.141834 33 H 2.941022 2.716483 4.200883 9.325729 2.162368 34 H 3.963728 3.304068 3.917955 10.955867 2.197211 35 H 2.798396 5.327322 7.104895 9.326696 2.824713 36 H 4.063830 5.509704 6.830682 11.074526 2.769642 37 H 3.273943 6.411383 7.882709 10.188199 3.500171 38 H 3.758881 2.000147 4.091333 9.619184 1.934404 39 H 5.238672 3.566860 4.853703 11.448878 2.708103 40 H 7.575191 5.908150 5.357162 15.012322 4.726864 41 H 7.550850 5.240318 5.595378 13.920325 4.710304 42 H 6.355547 3.227543 2.150853 12.858478 3.921036 43 H 3.355244 7.340079 8.712068 7.736552 5.803119 44 H 7.158297 2.101010 2.148987 11.969060 4.924222 45 H 4.091352 8.411459 10.104213 5.634152 7.119315 46 H 2.461077 5.629274 7.798255 5.654204 4.722916 47 H 5.835863 9.773907 11.635213 3.488797 8.888261 48 H 4.850075 7.532934 9.720974 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525525 2.529293 0.000000 14 C 1.532056 3.908654 3.081564 0.000000 15 C 1.507025 2.892272 3.867349 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859417 4.490455 17 C 3.557839 3.644790 1.394750 3.618250 4.906231 18 C 3.671334 4.390773 5.883862 4.290996 2.217237 19 C 4.450755 4.387592 2.448620 4.880430 5.828771 20 C 4.735825 4.804297 2.438019 4.683221 6.161381 21 C 4.826922 2.529375 3.452450 6.031743 5.404837 22 C 3.915544 4.534743 6.174736 4.771418 2.436476 23 C 5.073293 5.078181 2.793414 5.202021 6.525059 24 C 4.936922 5.496866 7.012083 5.346368 3.584050 25 C 5.612071 3.472980 4.080624 6.529611 6.168955 26 C 6.158954 6.675988 8.318085 6.586631 4.723077 27 C 5.214420 5.678881 6.994706 5.425122 4.119274 28 C 7.350357 7.785795 9.413009 7.668694 5.971553 29 C 6.575387 6.946473 8.261463 6.692277 5.504193 30 C 7.531143 7.905154 9.390069 7.716530 6.299791 31 C 8.911609 9.227554 10.690922 9.029888 7.717183 32 H 1.093884 2.827328 2.628900 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175634 2.618879 34 H 2.743004 1.089171 2.866595 4.223857 3.054096 35 H 2.164646 4.179449 3.549313 1.090393 2.748819 36 H 2.171201 4.246901 2.712315 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726859 38 H 3.222406 2.419336 2.720803 3.771889 3.750692 39 H 3.737927 3.885598 2.128408 3.606955 4.928011 40 H 5.167160 5.066205 3.424111 5.667716 6.473078 41 H 5.614704 5.714447 3.422377 5.379489 7.016634 42 H 4.981807 2.865565 3.745355 6.269510 5.555503 43 H 4.951032 5.405468 7.173814 5.815569 3.496366 44 H 6.468585 4.456012 4.879437 7.253678 7.021177 45 H 6.341015 6.897371 8.601458 6.865021 4.848791 46 H 4.564519 5.031206 6.130401 4.701241 3.713349 47 H 8.288514 8.713002 10.405926 8.628106 6.867540 48 H 7.040403 7.345940 8.495969 7.042683 6.136460 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791233 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755072 1.390404 8.129553 2.423753 0.000000 21 C 3.491765 4.159081 6.818432 4.215566 4.791849 22 C 6.646799 7.273685 1.367406 8.001196 8.542299 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890917 7.762437 1.475678 9.245008 9.135364 25 C 4.666057 4.190030 7.299436 5.280039 4.851720 26 C 9.115348 9.127098 2.510761 10.481142 10.494481 27 C 8.058940 7.517313 2.482092 9.366387 8.896023 28 C 10.301884 10.113303 3.780892 11.660633 11.493870 29 C 9.375996 8.681286 3.761775 10.665403 10.048625 30 C 10.420923 9.916496 4.270237 11.746663 11.294463 31 C 11.767720 11.135095 5.705980 13.078526 12.502735 32 H 2.754503 3.835495 4.311137 3.979369 4.804543 33 H 4.136649 4.474069 3.596612 5.461204 5.726619 34 H 2.925424 4.168165 4.666882 4.207780 5.167311 35 H 4.583811 3.832198 4.100549 5.607204 4.993671 36 H 3.406224 2.990250 5.353782 4.191210 3.845361 37 H 4.579304 4.618857 4.323578 5.545382 5.575189 38 H 3.999834 2.888771 4.900282 5.050723 4.202140 39 H 3.348938 1.083057 6.579392 3.865514 2.147203 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838073 2.163536 8.897332 3.398483 1.083084 42 H 3.389165 4.640234 7.065935 4.039962 5.153758 43 H 7.562938 8.310612 2.211318 8.906862 9.566121 44 H 5.551217 4.730313 8.029447 6.047716 5.283384 45 H 9.256001 9.530186 2.741043 10.622082 10.870138 46 H 7.278566 6.543913 2.668203 8.543993 7.914405 47 H 11.243202 11.149545 4.656573 12.609549 12.527833 48 H 9.700021 8.750823 4.629251 10.935670 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793904 8.835907 0.000000 24 C 7.817042 2.539587 9.776612 0.000000 25 C 2.088615 7.704288 5.338478 7.997321 0.000000 26 C 8.939007 3.035941 11.084372 1.399933 9.195465 27 C 7.884300 3.763268 9.710483 1.399827 7.702744 28 C 9.965364 4.416114 12.180649 2.421252 10.009230 29 C 9.027895 4.946904 10.939489 2.420815 8.652372 30 C 10.007023 5.211783 12.117224 2.794779 9.764400 31 C 11.236825 6.623734 13.388202 4.230547 10.841769 32 H 4.831096 4.224017 4.836652 5.693118 5.969602 33 H 3.243405 3.829491 6.113354 4.585567 3.882360 34 H 2.647157 4.489178 5.156173 5.921556 4.135070 35 H 6.336588 4.874081 5.750348 4.904297 6.507989 36 H 6.022261 5.793403 4.349347 6.405492 6.493231 37 H 6.910324 4.662612 5.961438 5.391939 7.551032 38 H 3.710282 5.646790 5.099111 5.568622 3.194225 39 H 4.615826 7.252675 3.371002 7.380104 4.214236 40 H 4.697757 8.506258 2.160709 9.964719 6.002162 41 H 5.603642 9.413103 2.143075 9.806597 5.336349 42 H 1.080393 6.910523 4.872164 8.184742 3.148066 43 H 7.604656 1.079786 9.805189 2.944072 8.506681 44 H 3.132449 8.544990 5.901590 8.591547 1.080254 45 H 9.156220 2.749306 11.340013 2.161332 9.637443 46 H 7.197630 4.021163 8.793297 2.144979 6.898989 47 H 10.865053 5.081479 13.177755 3.404590 10.970333 48 H 9.296422 5.885192 11.079638 3.404221 8.682622 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435769 32 H 6.807070 6.140809 8.074817 7.519131 8.387941 33 H 5.726512 4.789533 6.796252 6.025026 6.925658 34 H 6.987024 6.324533 8.191639 7.632531 8.477430 35 H 6.201675 4.737547 7.149381 5.917432 7.029259 36 H 7.666844 6.402981 8.731512 7.639928 8.721929 37 H 6.497201 5.641542 7.608466 6.888024 7.781191 38 H 6.926353 5.151284 7.762809 6.223344 7.459309 39 H 8.772871 6.957407 9.651412 8.028821 9.322661 40 H 11.143027 10.193600 12.371252 11.519816 12.545821 41 H 11.188288 9.440396 12.115184 10.514607 11.810779 42 H 9.238901 8.418565 10.348253 9.620577 10.523020 43 H 2.934098 4.300155 4.263565 5.301767 5.288118 44 H 9.792658 8.146951 10.498748 8.976899 10.127216 45 H 1.084553 3.401273 2.132556 3.871250 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238716 3.322196 0.000000 34 H 9.841032 2.599021 1.779351 0.000000 35 H 8.278138 3.058740 4.261122 4.720136 0.000000 36 H 10.008263 2.496810 4.737949 4.537813 1.776506 37 H 9.099706 2.478567 4.893222 4.857087 1.774729 38 H 8.624282 4.034606 2.557307 3.475646 3.466692 39 H 10.472438 4.285718 4.507763 4.622776 3.501499 40 H 13.904335 4.514570 6.141127 4.681944 6.487688 41 H 12.955641 5.777872 6.575289 6.168804 5.545206 42 H 11.801567 4.751553 3.639206 2.544056 6.733992 43 H 6.629014 5.160647 4.661168 5.263398 5.932401 44 H 11.108822 6.907186 4.771605 5.186596 7.116742 45 H 4.584773 6.835414 5.987010 7.042475 6.638812 46 H 4.601056 5.573724 4.243883 5.789895 3.927067 47 H 2.673484 8.952187 7.713076 9.051051 8.152374 48 H 2.675298 8.048729 6.475259 8.136755 6.159154 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807585 0.000000 39 H 3.114208 4.662213 2.413468 0.000000 40 H 5.007800 6.207901 6.026126 4.947820 0.000000 41 H 4.500229 6.268663 4.752594 2.497634 4.296163 42 H 6.248680 7.041152 4.525509 5.267135 4.289702 43 H 6.833335 5.630721 6.634483 8.310793 9.344197 44 H 7.180137 8.307864 3.719392 4.592594 6.800098 45 H 7.953042 6.665684 7.481923 9.286306 11.196329 46 H 5.601872 5.076302 4.192812 5.928585 9.423360 47 H 9.703360 8.498816 8.809619 10.713117 13.283110 48 H 7.904883 7.330878 6.277386 7.993177 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055502 0.000000 43 H 10.456075 7.579688 0.000000 44 H 5.570308 4.163438 9.350183 0.000000 45 H 11.633140 9.333799 2.299883 10.316073 0.000000 46 H 8.415279 7.800381 4.763194 7.314265 4.292755 47 H 13.169179 11.201665 4.722878 11.469456 2.457481 48 H 10.449413 9.982972 6.317870 8.883960 4.955323 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406182119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984472755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 2803 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2803 2461. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000242 -0.000001925 -0.000001020 2 9 0.000000126 -0.000001327 -0.000000267 3 9 -0.000000175 0.000000925 -0.000000316 4 8 -0.000000042 0.000000880 0.000000363 5 7 0.000000052 -0.000000442 0.000001648 6 7 -0.000000215 -0.000000083 -0.000000727 7 7 -0.000000258 0.000000319 0.000002129 8 7 0.000000095 -0.000000627 0.000002765 9 7 -0.000000167 0.000001135 0.000000380 10 6 -0.000000039 0.000000076 -0.000000198 11 6 0.000000151 -0.000000291 -0.000001154 12 6 0.000000126 -0.000000930 0.000000786 13 6 -0.000000026 0.000000293 0.000000278 14 6 -0.000000123 0.000000854 -0.000001458 15 6 0.000000082 -0.000000568 -0.000001216 16 6 0.000000272 -0.000000263 -0.000000593 17 6 -0.000000099 0.000001174 -0.000000031 18 6 0.000000440 -0.000000836 -0.000000586 19 6 -0.000000345 -0.000000197 -0.000000531 20 6 -0.000000024 0.000001455 -0.000000059 21 6 -0.000000048 -0.000000776 0.000002063 22 6 -0.000000032 -0.000001679 -0.000001160 23 6 0.000000093 0.000000739 0.000000071 24 6 -0.000000063 -0.000000370 -0.000000620 25 6 0.000000158 0.000000349 0.000002571 26 6 -0.000000150 -0.000000879 -0.000000789 27 6 -0.000000013 0.000000472 0.000000128 28 6 0.000000111 -0.000000355 -0.000000761 29 6 -0.000000035 0.000000974 0.000000061 30 6 -0.000000127 0.000000319 0.000000126 31 6 0.000000162 0.000000970 0.000000072 32 1 -0.000000021 -0.000000815 -0.000001228 33 1 0.000000087 -0.000000744 0.000000811 34 1 0.000000092 -0.000001379 0.000000514 35 1 -0.000000073 0.000001151 -0.000001484 36 1 -0.000000104 0.000000906 -0.000001781 37 1 0.000000033 0.000000355 -0.000002458 38 1 -0.000000028 0.000000968 0.000000926 39 1 -0.000000209 0.000001732 0.000000161 40 1 0.000000120 -0.000000709 -0.000000478 41 1 -0.000000133 0.000002156 0.000000157 42 1 0.000000146 -0.000001675 0.000001767 43 1 0.000000137 -0.000002317 -0.000001005 44 1 -0.000000142 0.000000837 0.000003339 45 1 0.000000142 -0.000001560 -0.000000964 46 1 -0.000000117 0.000000929 -0.000000075 47 1 0.000000048 -0.000000851 -0.000000577 48 1 -0.000000106 0.000001632 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000000924 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 0.000000071 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 22 DE= -1.09D-11 DEPred=-2.82D-11 R= 3.87D-01 Trust test= 3.87D-01 RLast= 4.08D-05 DXMaxT set to 1.07D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00106 0.00320 0.00357 0.00459 0.00581 Eigenvalues --- 0.00746 0.01020 0.01248 0.01363 0.01517 Eigenvalues --- 0.01750 0.01810 0.01900 0.02086 0.02100 Eigenvalues --- 0.02152 0.02158 0.02171 0.02176 0.02188 Eigenvalues --- 0.02209 0.02211 0.02217 0.02220 0.02246 Eigenvalues --- 0.02268 0.02275 0.02287 0.02292 0.02389 Eigenvalues --- 0.02496 0.02513 0.02722 0.02910 0.03836 Eigenvalues --- 0.04837 0.04959 0.05097 0.05557 0.05630 Eigenvalues --- 0.05690 0.05844 0.06239 0.06412 0.06711 Eigenvalues --- 0.08099 0.08149 0.08223 0.09362 0.12495 Eigenvalues --- 0.14848 0.15265 0.15635 0.15870 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16032 0.16041 0.16132 0.16312 0.17124 Eigenvalues --- 0.17568 0.19121 0.20689 0.21999 0.22273 Eigenvalues --- 0.22788 0.23027 0.23509 0.23935 0.24080 Eigenvalues --- 0.24337 0.24596 0.24849 0.24976 0.25057 Eigenvalues --- 0.25138 0.25329 0.25909 0.26681 0.27213 Eigenvalues --- 0.28063 0.28916 0.29662 0.30288 0.31131 Eigenvalues --- 0.31846 0.32600 0.32964 0.34263 0.34511 Eigenvalues --- 0.34563 0.34650 0.34823 0.34933 0.35125 Eigenvalues --- 0.35476 0.35492 0.35523 0.35532 0.35632 Eigenvalues --- 0.35679 0.35726 0.35994 0.36065 0.36216 Eigenvalues --- 0.36797 0.40231 0.40796 0.42010 0.42675 Eigenvalues --- 0.43251 0.43497 0.45142 0.45877 0.46078 Eigenvalues --- 0.46743 0.47083 0.47198 0.47662 0.47767 Eigenvalues --- 0.48052 0.48720 0.49873 0.50332 0.51880 Eigenvalues --- 0.52890 0.53528 0.54823 0.56370 0.61029 Eigenvalues --- 0.63443 0.65073 1.28351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.06802211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.97352 0.02648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 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0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 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 0.000013 0.000004 NO Predicted change in Energy=-8.511725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716847 2.594901 2 9 0 -3.549014 -0.961873 1.776664 3 9 0 -6.994109 -0.947364 -1.385868 4 8 0 -0.814748 0.224929 -1.275974 5 7 0 -2.101906 2.015407 0.698682 6 7 0 1.550929 -1.060919 0.252293 7 7 0 -1.836208 2.723538 -0.423190 8 7 0 -3.642106 3.569128 0.631595 9 7 0 8.616252 1.014747 -1.665544 10 6 0 -1.510494 -0.227557 -0.142384 11 6 0 -0.881037 -1.589882 0.279223 12 6 0 -1.350831 0.812441 0.994245 13 6 0 -2.997671 -0.432033 -0.467444 14 6 0 -0.814495 -2.562924 -0.902283 15 6 0 0.484313 -1.420828 0.894337 16 6 0 -3.942819 -0.785177 0.493555 17 6 0 -3.470371 -0.263544 -1.768788 18 6 0 2.651576 -0.990966 1.079625 19 6 0 -5.287140 -0.963904 0.218984 20 6 0 -4.810636 -0.433422 -2.097503 21 6 0 -3.185553 2.525987 1.302940 22 6 0 2.407049 -1.309660 2.386698 23 6 0 -5.697941 -0.780533 -1.092147 24 6 0 3.945298 -0.575424 0.504096 25 6 0 -2.786472 3.642792 -0.416303 26 6 0 5.143795 -0.717397 1.213505 27 6 0 3.978001 -0.023346 -0.781849 28 6 0 6.346654 -0.308231 0.660802 29 6 0 5.176104 0.387237 -1.344888 30 6 0 6.366444 0.247974 -0.623227 31 6 0 7.610794 0.671970 -1.200507 32 1 0 -1.537709 -2.008202 1.047579 33 1 0 -0.294334 1.072323 1.085256 34 1 0 -1.710219 0.424360 1.946361 35 1 0 -0.148923 -2.172583 -1.672741 36 1 0 -1.807662 -2.710415 -1.333193 37 1 0 -0.435142 -3.531222 -0.567371 38 1 0 -0.997096 1.175212 -1.371441 39 1 0 -2.754326 0.001176 -2.537042 40 1 0 -5.985200 -1.234262 1.000764 41 1 0 -5.166144 -0.300273 -3.111878 42 1 0 -3.593499 2.113625 2.214415 43 1 0 3.090656 -1.315261 3.222513 44 1 0 -2.856922 4.391232 -1.192075 45 1 0 5.146239 -1.162985 2.202293 46 1 0 3.049892 0.079775 -1.331632 47 1 0 7.271355 -0.422620 1.214895 48 1 0 5.194713 0.816620 -2.340177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743273 4.676589 0.000000 4 O 4.605396 4.266534 6.290536 0.000000 5 N 5.066717 3.481430 6.087446 2.960044 0.000000 6 N 2.560455 5.323809 8.701386 3.096034 4.796483 7 N 5.960374 4.621181 6.403610 2.830843 1.353013 8 N 7.148884 4.674378 5.975347 4.776656 2.188781 9 N 9.351759 12.796465 15.735674 9.472028 11.021334 10 C 3.851073 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123272 6.368281 2.390935 3.829436 12 C 3.658194 2.931276 6.372475 2.405504 1.448654 13 C 5.009059 2.370808 4.132866 2.418775 2.855207 14 C 3.924393 4.149424 6.405585 2.812787 5.018131 15 C 1.746808 4.154139 7.832643 3.017669 4.305174 16 C 5.227563 1.353762 3.587325 3.733146 3.357723 17 C 6.243754 3.614426 3.609843 2.744778 3.626944 18 C 2.535818 6.239714 9.955892 4.363788 5.637286 19 C 6.533471 2.333978 2.342982 4.863180 4.387723 20 C 7.389968 4.108542 2.353320 4.132246 4.599199 21 C 5.931034 3.538599 5.813686 4.191227 1.341681 22 C 1.716823 5.997315 10.136334 5.113717 5.851166 23 C 7.488396 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611405 11.107696 5.144633 6.581714 25 C 7.093356 5.156890 6.301889 4.038381 2.088110 26 C 4.710918 8.714462 12.415246 6.526080 7.761022 27 C 4.967475 8.005172 11.027504 4.824546 6.581319 28 C 6.084587 9.979812 13.511969 7.437811 8.762357 29 C 6.286456 9.364394 12.243240 5.993446 7.732823 30 C 6.762836 10.273243 13.435581 7.210834 8.751242 31 C 8.194577 11.665090 14.695570 8.437731 9.987407 32 H 2.779036 2.381537 6.067894 3.302794 4.077926 33 H 3.339739 3.899864 7.421089 2.562092 2.075130 34 H 3.327036 2.309027 6.395691 3.350386 2.059503 35 H 4.385497 4.992478 6.959887 2.519684 5.193944 36 H 4.792733 3.970002 5.478170 3.099257 5.152523 37 H 3.834297 4.668217 7.096921 3.841209 5.928413 38 H 5.211153 4.581482 6.361580 0.972319 2.492377 39 H 6.448611 4.490774 4.494517 2.324290 3.866871 40 H 6.940281 2.571229 2.606955 5.834925 5.072630 41 H 8.342751 5.191403 2.596015 4.751950 5.410387 42 H 5.805419 3.106813 5.822013 4.844734 2.128836 43 H 2.454236 6.804454 11.093917 6.153109 6.665267 44 H 8.042139 6.160206 6.756810 4.640647 3.128827 45 H 4.446118 8.707987 12.661336 7.039745 8.055969 46 H 4.891282 7.368317 10.096529 3.867765 5.865993 47 H 6.788082 10.848353 14.510092 8.485800 9.698890 48 H 7.106959 9.826708 12.352721 6.131578 7.994524 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609552 10.663832 12.730634 0.000000 10 C 3.197276 2.982265 4.422401 10.315731 0.000000 11 C 2.488972 4.473403 5.862001 10.038162 1.558814 12 C 3.532730 2.428375 3.602885 10.317855 1.548875 13 C 4.647933 3.362824 4.199104 11.764855 1.535959 14 C 3.030560 5.405564 6.924611 10.115398 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545180 16 C 5.505952 4.193962 4.366858 12.869798 2.575183 17 C 5.471199 3.661118 4.525561 12.154469 2.547077 18 C 1.378694 6.016328 7.784961 6.865581 4.404421 19 C 6.838838 5.091026 4.839913 14.169361 3.864693 20 C 6.810638 4.649403 4.983357 13.511665 3.841329 21 C 6.033574 2.199837 1.321850 12.262885 3.532250 22 C 2.313115 6.493642 7.967135 7.770311 4.786893 23 C 7.377821 5.257281 5.110508 14.437725 4.329266 24 C 2.456036 6.720776 8.646518 5.390157 5.504963 25 C 6.433114 1.322148 1.354853 11.768149 4.084452 26 C 3.735054 7.952311 9.793109 4.831894 6.808667 27 C 2.834905 6.440422 8.542232 4.834451 5.529394 28 C 4.871591 8.793514 10.714947 3.509022 7.898506 29 C 4.217824 7.448513 9.580801 3.511581 6.821626 30 C 5.066451 8.570411 10.619592 2.595381 7.905915 31 C 6.468037 9.698402 11.763413 1.159612 9.226412 32 H 3.327087 4.964034 5.975629 10.936278 2.141834 33 H 2.941010 2.716486 4.200884 9.325704 2.162367 34 H 3.963711 3.304068 3.917954 10.955839 2.197212 35 H 2.798400 5.327317 7.104895 9.326704 2.824711 36 H 4.063833 5.509698 6.830683 11.074533 2.769642 37 H 3.273946 6.411380 7.882709 10.188206 3.500171 38 H 3.758886 2.000150 4.091340 9.619184 1.934404 39 H 5.238669 3.566871 4.853730 11.448881 2.708103 40 H 7.575189 5.908128 5.357138 15.012316 4.726864 41 H 7.550847 5.240320 5.595403 13.920330 4.710303 42 H 6.355532 3.227542 2.150854 12.858446 3.921039 43 H 3.355244 7.340098 8.712073 7.736553 5.803121 44 H 7.158303 2.101010 2.148986 11.969065 4.924219 45 H 4.091353 8.411468 10.104207 5.634152 7.119314 46 H 2.461075 5.629274 7.798249 5.654204 4.722911 47 H 5.835863 9.773910 11.635202 3.488797 8.888257 48 H 4.850074 7.532930 9.720962 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859426 4.490454 17 C 3.557832 3.644796 1.394750 3.618239 4.906227 18 C 3.671334 4.390766 5.883861 4.290997 2.217237 19 C 4.450755 4.387592 2.448620 4.880437 5.828769 20 C 4.735818 4.804303 2.438019 4.683212 6.161377 21 C 4.826921 2.529375 3.452454 6.031745 5.404833 22 C 3.915544 4.534744 6.174735 4.771416 2.436475 23 C 5.073289 5.078185 2.793414 5.202020 6.525056 24 C 4.936922 5.496853 7.012080 5.346371 3.584050 25 C 5.612069 3.472980 4.080615 6.529609 6.168959 26 C 6.158954 6.675975 8.318082 6.586634 4.723077 27 C 5.214418 5.678864 6.994703 5.425125 4.119273 28 C 7.350357 7.785780 9.413006 7.668698 5.971554 29 C 6.575386 6.946454 8.261459 6.692281 5.504192 30 C 7.531143 7.905136 9.390066 7.716535 6.299791 31 C 8.911609 9.227534 10.690918 9.029893 7.717183 32 H 1.093884 2.827331 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743003 1.089171 2.866600 4.223857 3.054086 35 H 2.164646 4.179445 3.549313 1.090393 2.748820 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419338 2.720799 3.771885 3.750700 39 H 3.737918 3.885606 2.128408 3.606937 4.928006 40 H 5.167163 5.066204 3.424111 5.667727 6.473078 41 H 5.614695 5.714454 3.422377 5.379475 7.016628 42 H 4.981806 2.865564 3.745364 6.269513 5.555494 43 H 4.951032 5.405470 7.173814 5.815566 3.496365 44 H 6.468584 4.456013 4.879425 7.253674 7.021183 45 H 6.341016 6.897362 8.601456 6.865025 4.848792 46 H 4.564517 5.031189 6.130398 4.701243 3.713347 47 H 8.288514 8.712987 10.405923 8.628111 6.867540 48 H 7.040401 7.345920 8.495965 7.042687 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129551 2.423753 0.000000 21 C 3.491756 4.159100 6.818424 4.215562 4.791869 22 C 6.646796 7.273684 1.367406 8.001192 8.542296 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890913 7.762436 1.475678 9.245005 9.135363 25 C 4.666036 4.190035 7.299444 5.280017 4.851721 26 C 9.115344 9.127098 2.510761 10.481138 10.494480 27 C 8.058935 7.517313 2.482092 9.366384 8.896024 28 C 10.301879 10.113302 3.780892 11.660629 11.493869 29 C 9.375990 8.681287 3.761775 10.665400 10.048626 30 C 10.420917 9.916496 4.270237 11.746659 11.294464 31 C 11.767715 11.135095 5.705980 13.078522 12.502736 32 H 2.754503 3.835484 4.311137 3.979367 4.804532 33 H 4.136648 4.474071 3.596606 5.461205 5.726622 34 H 2.925428 4.168174 4.666866 4.207787 5.167321 35 H 4.583818 3.832189 4.100552 5.607210 4.993663 36 H 3.406236 2.990237 5.353784 4.191219 3.845350 37 H 4.579315 4.618845 4.323577 5.545391 5.575178 38 H 3.999827 2.888770 4.900292 5.050717 4.202137 39 H 3.348938 1.083057 6.579393 3.865514 2.147202 40 H 2.151803 3.864851 8.640562 1.082387 3.408842 41 H 3.838073 2.163536 8.897331 3.398483 1.083084 42 H 3.389164 4.640258 7.065918 4.039968 5.153786 43 H 7.562935 8.310612 2.211318 8.906858 9.566119 44 H 5.551192 4.730313 8.029460 6.047688 5.283379 45 H 9.255998 9.530185 2.741043 10.622078 10.870136 46 H 7.278562 6.543913 2.668202 8.543991 7.914406 47 H 11.243197 11.149544 4.656573 12.609544 12.527832 48 H 9.700015 8.750824 4.629251 10.935667 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867599 0.000000 23 C 4.793913 8.835904 0.000000 24 C 7.817029 2.539587 9.776611 0.000000 25 C 2.088616 7.704301 5.338466 7.997325 0.000000 26 C 8.938992 3.035941 11.084370 1.399933 9.195469 27 C 7.884285 3.763268 9.710482 1.399827 7.702745 28 C 9.965345 4.416114 12.180647 2.421252 10.009232 29 C 9.027877 4.946904 10.939489 2.420815 8.652371 30 C 10.007003 5.211783 12.117223 2.794779 9.764399 31 C 11.236803 6.623735 13.388201 4.230547 10.841767 32 H 4.831094 4.224017 4.836644 5.693118 5.969598 33 H 3.243405 3.829499 6.113356 4.585553 3.882363 34 H 2.647156 4.489167 5.156183 5.921535 4.135070 35 H 6.336589 4.874081 5.750347 4.904302 6.507986 36 H 6.022265 5.793401 4.349346 6.405495 6.493227 37 H 6.910325 4.662607 5.961436 5.391942 7.551029 38 H 3.710289 5.646805 5.099106 5.568629 3.194230 39 H 4.615852 7.252676 3.371002 7.380106 4.214254 40 H 4.697745 8.506253 2.160709 9.964715 6.002133 41 H 5.603668 9.413100 2.143075 9.806597 5.336359 42 H 1.080393 6.910509 4.872184 8.184720 3.148067 43 H 7.604654 1.079786 9.805185 2.944072 8.506698 44 H 3.132450 8.545009 5.901570 8.591558 1.080254 45 H 9.156206 2.749305 11.340010 2.161332 9.637450 46 H 7.197617 4.021164 8.793296 2.144979 6.898990 47 H 10.865033 5.081479 13.177752 3.404590 10.970335 48 H 9.296403 5.885192 11.079638 3.404220 8.682618 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807071 6.140808 8.074818 7.519130 8.387942 33 H 5.726499 4.789511 6.796235 6.025001 6.925636 34 H 6.987002 6.324509 8.191615 7.632506 8.477404 35 H 6.201681 4.737553 7.149388 5.917439 7.029266 36 H 7.666848 6.402986 8.731517 7.639933 8.721934 37 H 6.497205 5.641545 7.608472 6.888029 7.781197 38 H 6.926360 5.151287 7.762814 6.223344 7.459312 39 H 8.772872 6.957409 9.651414 8.028823 9.322664 40 H 11.143022 10.193596 12.371246 11.519812 12.545816 41 H 11.188288 9.440398 12.115185 10.514610 11.810781 42 H 9.238876 8.418543 10.348224 9.620551 10.522991 43 H 2.934098 4.300156 4.263566 5.301768 5.288119 44 H 9.792670 8.146960 10.498758 8.976906 10.127224 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238692 3.322204 0.000000 34 H 9.841005 2.599025 1.779351 0.000000 35 H 8.278145 3.058740 4.261115 4.720133 0.000000 36 H 10.008269 2.496809 4.737949 4.537817 1.776506 37 H 9.099713 2.478569 4.893222 4.857087 1.774729 38 H 8.624283 4.034606 2.557307 3.475648 3.466686 39 H 10.472441 4.285705 4.507767 4.622786 3.501481 40 H 13.904330 4.514571 6.141126 4.681949 6.487697 41 H 12.955645 5.777858 6.575293 6.168816 5.545193 42 H 11.801536 4.751551 3.639204 2.544054 6.733993 43 H 6.629015 5.160646 4.661179 5.263388 5.932401 44 H 11.108828 6.907180 4.771609 5.186597 7.116739 45 H 4.584773 6.835416 5.987003 7.042456 6.638818 46 H 4.601056 5.573723 4.243859 5.789873 3.927071 47 H 2.673483 8.952188 7.713060 9.051027 8.152381 48 H 2.675298 8.048728 6.475231 8.136730 6.159160 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807581 0.000000 39 H 3.114185 4.662194 2.413472 0.000000 40 H 5.007814 6.207915 6.026118 4.947820 0.000000 41 H 4.500212 6.268646 4.752592 2.497633 4.296163 42 H 6.248687 7.041153 4.525515 5.267162 4.289700 43 H 6.833333 5.630715 6.634500 8.310794 9.344191 44 H 7.180129 8.307861 3.719396 4.592609 6.800064 45 H 7.953046 6.665688 7.481932 9.286307 11.196325 46 H 5.601875 5.076304 4.192813 5.928587 9.423357 47 H 9.703366 8.498822 8.809624 10.713119 13.283104 48 H 7.904888 7.330883 6.277384 7.993180 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055535 0.000000 43 H 10.456073 7.579674 0.000000 44 H 5.570312 4.163439 9.350206 0.000000 45 H 11.633139 9.333774 2.299882 10.316087 0.000000 46 H 8.415281 7.800362 4.763195 7.314273 4.292755 47 H 13.169180 11.201635 4.722878 11.469466 2.457481 48 H 10.449418 9.982946 6.317871 8.883964 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410169058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988459517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000125 -0.000001769 -0.000001093 2 9 0.000000107 -0.000001335 -0.000000385 3 9 -0.000000260 0.000000944 -0.000000327 4 8 -0.000000141 0.000000948 0.000000244 5 7 -0.000000117 -0.000000352 0.000001498 6 7 -0.000000255 -0.000000235 -0.000000681 7 7 -0.000000050 0.000000196 0.000002310 8 7 -0.000000291 -0.000000473 0.000002695 9 7 -0.000000174 0.000001125 0.000000367 10 6 -0.000000083 0.000000174 0.000000076 11 6 0.000000101 -0.000000259 -0.000000934 12 6 0.000000079 -0.000000751 0.000000643 13 6 -0.000000110 0.000000189 0.000000130 14 6 -0.000000077 0.000000667 -0.000001624 15 6 0.000000185 -0.000000628 -0.000001230 16 6 0.000000246 -0.000000301 -0.000000614 17 6 -0.000000072 0.000001272 0.000000080 18 6 0.000000229 -0.000000732 -0.000000689 19 6 -0.000000207 -0.000000232 -0.000000500 20 6 -0.000000088 0.000001508 -0.000000074 21 6 0.000000322 -0.000001168 0.000002033 22 6 0.000000065 -0.000001732 -0.000001015 23 6 0.000000205 0.000000677 0.000000143 24 6 -0.000000018 -0.000000375 -0.000000546 25 6 0.000000318 0.000000310 0.000002742 26 6 0.000000027 -0.000000824 -0.000000685 27 6 -0.000000062 0.000000493 -0.000000119 28 6 0.000000057 -0.000000489 -0.000000482 29 6 -0.000000124 0.000000974 0.000000006 30 6 -0.000000106 0.000000354 0.000000048 31 6 0.000000202 0.000000978 0.000000043 32 1 0.000000050 -0.000000757 -0.000001268 33 1 -0.000000001 -0.000000782 0.000000850 34 1 0.000000122 -0.000001367 0.000000406 35 1 -0.000000081 0.000001130 -0.000001475 36 1 -0.000000056 0.000000907 -0.000001764 37 1 -0.000000005 0.000000358 -0.000002434 38 1 -0.000000018 0.000000928 0.000000958 39 1 -0.000000137 0.000001833 0.000000214 40 1 0.000000117 -0.000000764 -0.000000474 41 1 -0.000000169 0.000002204 0.000000106 42 1 0.000000046 -0.000001607 0.000001745 43 1 0.000000168 -0.000002302 -0.000000991 44 1 -0.000000104 0.000000867 0.000003339 45 1 0.000000148 -0.000001535 -0.000001012 46 1 -0.000000056 0.000000952 -0.000000045 47 1 0.000000063 -0.000000865 -0.000000575 48 1 -0.000000123 0.000001645 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000082 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 23 DE= -4.09D-12 DEPred=-8.51D-12 R= 4.81D-01 Trust test= 4.81D-01 RLast= 4.92D-05 DXMaxT set to 1.07D-01 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00130 0.00272 0.00317 0.00544 0.00614 Eigenvalues --- 0.00787 0.01013 0.01264 0.01365 0.01520 Eigenvalues --- 0.01743 0.01817 0.01903 0.02088 0.02100 Eigenvalues --- 0.02152 0.02158 0.02172 0.02179 0.02189 Eigenvalues --- 0.02208 0.02211 0.02217 0.02220 0.02247 Eigenvalues --- 0.02269 0.02275 0.02287 0.02297 0.02403 Eigenvalues --- 0.02491 0.02525 0.02752 0.02900 0.03846 Eigenvalues --- 0.04797 0.04960 0.05103 0.05568 0.05631 Eigenvalues --- 0.05694 0.05857 0.06275 0.06417 0.06765 Eigenvalues --- 0.08025 0.08160 0.08228 0.09363 0.12574 Eigenvalues --- 0.14605 0.15031 0.15670 0.15899 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16022 0.16044 0.16140 0.16344 0.17123 Eigenvalues --- 0.17495 0.19174 0.20788 0.21969 0.22247 Eigenvalues --- 0.22760 0.23020 0.23394 0.23929 0.24087 Eigenvalues --- 0.24310 0.24490 0.24786 0.24919 0.25030 Eigenvalues --- 0.25149 0.25324 0.25916 0.26666 0.27211 Eigenvalues --- 0.28106 0.28876 0.29510 0.30406 0.31267 Eigenvalues --- 0.31880 0.32585 0.33100 0.34054 0.34513 Eigenvalues --- 0.34566 0.34645 0.34811 0.34924 0.35113 Eigenvalues --- 0.35471 0.35486 0.35527 0.35549 0.35627 Eigenvalues --- 0.35689 0.35731 0.35996 0.36064 0.36250 Eigenvalues --- 0.36690 0.40327 0.40719 0.42011 0.42685 Eigenvalues --- 0.43301 0.43578 0.44842 0.45813 0.46244 Eigenvalues --- 0.46733 0.47001 0.47223 0.47661 0.47778 Eigenvalues --- 0.48019 0.48883 0.49913 0.50359 0.51982 Eigenvalues --- 0.52889 0.53504 0.54880 0.56286 0.61092 Eigenvalues --- 0.63390 0.65233 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.51281400D-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= 1.29609441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84787 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12275 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00001 -0.00001 -3.13961 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12238 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 0.00000 0.00000 0.00002 0.00002 -2.83083 D6 -0.74550 0.00000 0.00000 0.00002 0.00002 -0.74548 D7 1.36991 0.00000 0.00000 0.00002 0.00002 1.36993 D8 3.03581 0.00000 0.00000 -0.00002 -0.00002 3.03579 D9 0.01143 0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00003 -0.00003 -1.03239 D11 1.05129 -0.00000 0.00000 -0.00003 -0.00003 1.05126 D12 3.11690 -0.00000 0.00000 -0.00003 -0.00003 3.11688 D13 1.96475 -0.00000 0.00000 -0.00005 -0.00005 1.96470 D14 -2.23478 -0.00000 0.00000 -0.00005 -0.00005 -2.23483 D15 -0.16916 -0.00000 0.00000 -0.00005 -0.00005 -0.16922 D16 -0.01773 0.00000 0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 0.00000 -0.00000 -0.00000 3.12858 D18 -3.02688 0.00000 0.00000 0.00002 0.00002 -3.02686 D19 0.11943 -0.00000 0.00000 0.00002 0.00002 0.11945 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D21 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D22 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 0.00000 -0.00001 -0.00001 -3.12670 D24 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D25 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D27 -3.13120 -0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D29 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D30 -0.90578 -0.00000 0.00000 -0.00002 -0.00002 -0.90580 D31 1.26151 -0.00000 0.00000 -0.00002 -0.00002 1.26149 D32 -2.97533 -0.00000 0.00000 -0.00002 -0.00002 -2.97535 D33 -2.97621 -0.00000 0.00000 -0.00002 -0.00002 -2.97623 D34 -0.80892 -0.00000 0.00000 -0.00002 -0.00002 -0.80894 D35 1.23742 -0.00000 0.00000 -0.00002 -0.00002 1.23740 D36 1.19003 -0.00000 0.00000 -0.00002 -0.00002 1.19001 D37 -2.92587 -0.00000 0.00000 -0.00002 -0.00002 -2.92588 D38 -0.87952 -0.00000 0.00000 -0.00002 -0.00002 -0.87954 D39 1.23619 -0.00000 0.00000 -0.00001 -0.00001 1.23618 D40 -0.84766 -0.00000 0.00000 -0.00001 -0.00001 -0.84766 D41 -2.95396 -0.00000 0.00000 -0.00001 -0.00001 -2.95397 D42 -2.99277 0.00000 0.00000 -0.00001 -0.00001 -2.99278 D43 1.20657 0.00000 0.00000 -0.00000 -0.00000 1.20656 D44 -0.89974 -0.00000 0.00000 -0.00001 -0.00001 -0.89974 D45 -0.88383 -0.00000 0.00000 -0.00001 -0.00001 -0.88384 D46 -2.96768 -0.00000 0.00000 -0.00000 -0.00000 -2.96769 D47 1.20920 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3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12286 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93234 0.00000 0.00000 -0.00001 -0.00001 -2.93235 D90 0.21107 -0.00000 0.00000 -0.00001 -0.00001 0.21105 D91 0.22478 -0.00000 0.00000 -0.00002 -0.00002 0.22476 D92 -2.91500 -0.00000 0.00000 -0.00002 -0.00002 -2.91502 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 0.00000 -0.00001 -0.00001 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.060040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752269 -1.716796 2.594922 2 9 0 -3.549027 -0.961932 1.776647 3 9 0 -6.994088 -0.947382 -1.385919 4 8 0 -0.814738 0.224966 -1.275935 5 7 0 -2.101940 2.015411 0.698715 6 7 0 1.550936 -1.060900 0.252303 7 7 0 -1.836203 2.723568 -0.423133 8 7 0 -3.642182 3.569088 0.631570 9 7 0 8.616269 1.014659 -1.665604 10 6 0 -1.510496 -0.227539 -0.142359 11 6 0 -0.881029 -1.589862 0.279244 12 6 0 -1.350861 0.812450 0.994282 13 6 0 -2.997666 -0.432026 -0.467441 14 6 0 -0.814483 -2.562902 -0.902264 15 6 0 0.484321 -1.420799 0.894355 16 6 0 -3.942820 -0.785209 0.493538 17 6 0 -3.470356 -0.263505 -1.768784 18 6 0 2.651586 -0.990943 1.079632 19 6 0 -5.287136 -0.963946 0.218948 20 6 0 -4.810615 -0.433389 -2.097518 21 6 0 -3.185635 2.525949 1.302923 22 6 0 2.407062 -1.309621 2.386709 23 6 0 -5.697926 -0.780542 -1.092181 24 6 0 3.945310 -0.575420 0.504091 25 6 0 -2.786492 3.642796 -0.416279 26 6 0 5.143807 -0.717378 1.213503 27 6 0 3.978014 -0.023378 -0.781869 28 6 0 6.346668 -0.308235 0.660787 29 6 0 5.176118 0.387183 -1.344922 30 6 0 6.366459 0.247932 -0.623259 31 6 0 7.610811 0.671903 -1.200554 32 1 0 -1.537698 -2.008186 1.047601 33 1 0 -0.294368 1.072339 1.085316 34 1 0 -1.710264 0.424356 1.946388 35 1 0 -0.148917 -2.172555 -1.672723 36 1 0 -1.807651 -2.710400 -1.333170 37 1 0 -0.435122 -3.531196 -0.567353 38 1 0 -0.997081 1.175252 -1.371386 39 1 0 -2.754307 0.001248 -2.537024 40 1 0 -5.985200 -1.234336 1.000714 41 1 0 -5.166115 -0.300214 -3.111892 42 1 0 -3.593617 2.113560 2.214369 43 1 0 3.090672 -1.315219 3.222522 44 1 0 -2.856921 4.391248 -1.192042 45 1 0 5.146250 -1.162937 2.202303 46 1 0 3.049905 0.079733 -1.331654 47 1 0 7.271368 -0.422613 1.214881 48 1 0 5.194728 0.816536 -2.340224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743292 4.676589 0.000000 4 O 4.605376 4.266534 6.290538 0.000000 5 N 5.066703 3.481461 6.087442 2.960038 0.000000 6 N 2.560455 5.323818 8.701385 3.096026 4.796507 7 N 5.960342 4.621224 6.403641 2.830843 1.353013 8 N 7.148882 4.674401 5.975286 4.776627 2.188782 9 N 9.351761 12.796501 15.735663 9.472031 11.021412 10 C 3.851065 2.894396 5.668722 1.404931 2.467395 11 C 2.836572 3.123255 6.368284 2.390936 3.829435 12 C 3.658181 2.931289 6.372471 2.405504 1.448653 13 C 5.009064 2.370808 4.132866 2.418775 2.855205 14 C 3.924400 4.149384 6.405572 2.812798 5.018130 15 C 1.746808 4.154142 7.832649 3.017657 4.305178 16 C 5.227574 1.353762 3.587325 3.733147 3.357738 17 C 6.243761 3.614425 3.609843 2.744778 3.626923 18 C 2.535818 6.239733 9.955897 4.363775 5.637311 19 C 6.533486 2.333977 2.342982 4.863180 4.387734 20 C 7.389980 4.108542 2.353320 4.132247 4.599181 21 C 5.931040 3.538613 5.813623 4.191202 1.341681 22 C 1.716823 5.997337 10.136349 5.113698 5.851176 23 C 7.488412 3.588989 1.339461 4.989021 4.894464 24 C 3.983694 7.611430 11.107697 5.144625 6.581756 25 C 7.093334 5.156928 6.301889 4.038364 2.088110 26 C 4.710919 8.714488 12.415249 6.526069 7.761056 27 C 4.967476 8.005200 11.027497 4.824547 6.581385 28 C 6.084588 9.979841 13.511968 7.437804 8.762405 29 C 6.286457 9.364425 12.243230 5.993450 7.732898 30 C 6.762838 10.273275 13.435574 7.210833 8.751307 31 C 8.194578 11.665124 14.695561 8.437731 9.987481 32 H 2.779039 2.381512 6.067910 3.302795 4.077919 33 H 3.339706 3.899872 7.421087 2.562095 2.075129 34 H 3.327041 2.309038 6.395681 3.350386 2.059503 35 H 4.385504 4.992445 6.959862 2.519695 5.193946 36 H 4.792739 3.969948 5.478152 3.099278 5.152519 37 H 3.834310 4.668175 7.096914 3.841217 5.928411 38 H 5.211119 4.581495 6.361595 0.972318 2.492368 39 H 6.448614 4.490774 4.494517 2.324290 3.866839 40 H 6.940300 2.571229 2.606956 5.834926 5.072649 41 H 8.342764 5.191402 2.596015 4.751951 5.410361 42 H 5.805444 3.106806 5.821911 4.844706 2.128836 43 H 2.454236 6.804481 11.093936 6.153089 6.665277 44 H 8.042111 6.160248 6.756827 4.640631 3.128827 45 H 4.446119 8.708009 12.661344 7.039730 8.055988 46 H 4.891282 7.368344 10.096520 3.867772 5.866068 47 H 6.788083 10.848382 14.510093 8.485790 9.698933 48 H 7.106960 9.826740 12.352706 6.131587 7.994612 6 7 8 9 10 6 N 0.000000 7 N 5.123585 0.000000 8 N 6.967719 2.255851 0.000000 9 N 7.609550 10.663877 12.730740 0.000000 10 C 3.197282 2.982273 4.422378 10.315750 0.000000 11 C 2.488972 4.473406 5.861984 10.038159 1.558814 12 C 3.532761 2.428373 3.602883 10.317925 1.548875 13 C 4.647935 3.362846 4.199064 11.764863 1.535959 14 C 3.030552 5.405575 6.924581 10.115371 2.552608 15 C 1.295926 4.929136 6.480436 8.866421 2.545180 16 C 5.505957 4.194000 4.366845 12.869816 2.575182 17 C 5.471198 3.661125 4.525482 12.154458 2.547077 18 C 1.378694 6.016323 7.784996 6.865581 4.404426 19 C 6.838840 5.091067 4.839889 14.169371 3.864692 20 C 6.810636 4.649417 4.983270 13.511648 3.841329 21 C 6.033605 2.199838 1.321850 12.262996 3.532227 22 C 2.313115 6.493621 7.967161 7.770314 4.786893 23 C 7.377820 5.257311 5.110448 14.437719 4.329266 24 C 2.456036 6.720785 8.646573 5.390157 5.504973 25 C 6.433120 1.322148 1.354853 11.768215 4.084445 26 C 3.735055 7.952309 9.793163 4.831895 6.808675 27 C 2.834903 6.440459 8.542307 4.834451 5.529412 28 C 4.871592 8.793525 10.715017 3.509022 7.898517 29 C 4.217822 7.448560 9.580891 3.511581 6.821645 30 C 5.066450 8.570442 10.619678 2.595381 7.905931 31 C 6.468035 9.698442 11.763512 1.159612 9.226430 32 H 3.327087 4.964037 5.975611 10.936276 2.141833 33 H 2.941049 2.716473 4.200892 9.325790 2.162368 34 H 3.963753 3.304068 3.917957 10.955923 2.197212 35 H 2.798393 5.327328 7.104866 9.326675 2.824712 36 H 4.063826 5.509718 6.830642 11.074506 2.769644 37 H 3.273932 6.411388 7.882682 10.188162 3.500171 38 H 3.758873 2.000148 4.091313 9.619192 1.934405 39 H 5.238666 3.566859 4.853637 11.448860 2.708105 40 H 7.575193 5.908174 5.357134 15.012333 4.726863 41 H 7.550843 5.240324 5.595299 13.920300 4.710304 42 H 6.355574 3.227543 2.150854 12.858581 3.921009 43 H 3.355244 7.340074 8.712106 7.736558 5.803121 44 H 7.158300 2.101010 2.148987 11.969115 4.924215 45 H 4.091356 8.411450 10.104247 5.634152 7.119317 46 H 2.461071 5.629327 7.798325 5.654204 4.722932 47 H 5.835864 9.773914 11.635270 3.488798 8.888267 48 H 4.850071 7.532994 9.721064 3.493037 7.133073 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908655 3.081556 0.000000 15 C 1.507025 2.892279 3.867350 2.493818 0.000000 16 C 3.173004 3.085694 1.393390 3.859397 4.490458 17 C 3.557844 3.644787 1.394750 3.618251 4.906232 18 C 3.671334 4.390796 5.883866 4.290991 2.217237 19 C 4.450751 4.387594 2.448620 4.880409 5.828774 20 C 4.735829 4.804294 2.438019 4.683218 6.161382 21 C 4.826906 2.529374 3.452410 6.031717 5.404842 22 C 3.915544 4.534757 6.174741 4.771415 2.436475 23 C 5.073292 5.078181 2.793414 5.202008 6.525061 24 C 4.936922 5.496898 7.012086 5.346358 3.584050 25 C 5.612062 3.472978 4.080611 6.529600 6.168952 26 C 6.158954 6.676013 8.318088 6.586627 4.723078 27 C 5.214416 5.678929 6.994710 5.425100 4.119272 28 C 7.350356 7.785827 9.413012 7.668685 5.971554 29 C 6.575382 6.946524 8.261467 6.692253 5.504191 30 C 7.531141 7.905198 9.390073 7.716512 6.299791 31 C 8.911606 9.227601 10.690926 9.029868 7.717182 32 H 1.093884 2.827320 2.628905 2.152376 2.111177 33 H 2.842751 1.091791 3.461501 4.175640 2.618886 34 H 2.743005 1.089171 2.866595 4.223855 3.054108 35 H 2.164647 4.179454 3.549298 1.090393 2.748820 36 H 2.171201 4.246900 2.712307 1.092620 3.446458 37 H 2.164334 4.705799 4.022620 1.092554 2.726856 38 H 3.222406 2.419333 2.720809 3.771897 3.750681 39 H 3.737936 3.885593 2.128408 3.606969 4.928011 40 H 5.167154 5.066209 3.424112 5.667691 6.473082 41 H 5.614709 5.714442 3.422377 5.379490 7.016634 42 H 4.981784 2.865564 3.745300 6.269472 5.555512 43 H 4.951032 5.405482 7.173822 5.815566 3.496366 44 H 6.468578 4.456010 4.879429 7.253670 7.021171 45 H 6.341019 6.897385 8.601462 6.865026 4.848794 46 H 4.564513 5.031262 6.130406 4.701211 3.713345 47 H 8.288514 8.713029 10.405929 8.628101 6.867541 48 H 7.040397 7.345998 8.495972 7.042652 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623596 6.791230 0.000000 19 C 1.383666 2.782515 7.985287 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491733 4.159026 6.818470 4.215527 4.791789 22 C 6.646811 7.273687 1.367406 8.001209 8.542302 23 C 2.365359 2.384783 8.629912 1.386162 1.385113 24 C 7.890926 7.762432 1.475678 9.245015 9.135358 25 C 4.666057 4.190003 7.299450 5.280038 4.851693 26 C 9.115358 9.127094 2.510762 10.481150 10.494476 27 C 8.058949 7.517305 2.482092 9.366392 8.896013 28 C 10.301895 10.113296 3.780893 11.660641 11.493862 29 C 9.376006 8.681277 3.761775 10.665408 10.048611 30 C 10.420934 9.916487 4.270238 11.746669 11.294451 31 C 11.767732 11.135085 5.705981 13.078532 12.502721 32 H 2.754501 3.835506 4.311138 3.979371 4.804555 33 H 4.136652 4.474065 3.596639 5.461206 5.726616 34 H 2.925428 4.168163 4.666913 4.207783 5.167309 35 H 4.583789 3.832187 4.100546 5.607178 4.993654 36 H 3.406196 2.990258 5.353778 4.191180 3.845361 37 H 4.579289 4.618862 4.323565 5.545366 5.575191 38 H 3.999841 2.888777 4.900271 5.050733 4.202147 39 H 3.348938 1.083056 6.579386 3.865515 2.147202 40 H 2.151803 3.864852 8.640575 1.082387 3.408843 41 H 3.838072 2.163536 8.897327 3.398483 1.083084 42 H 3.389109 4.640166 7.065984 4.039895 5.153679 43 H 7.562954 8.310615 2.211318 8.906879 9.566127 44 H 5.551222 4.730291 8.029454 6.047722 5.283364 45 H 9.256012 9.530184 2.741044 10.622092 10.870137 46 H 7.278575 6.543905 2.668202 8.543996 7.914393 47 H 11.243213 11.149538 4.656573 12.609557 12.527826 48 H 9.700030 8.750812 4.629251 10.935673 10.086035 21 22 23 24 25 21 C 0.000000 22 C 6.867637 0.000000 23 C 4.793851 8.835916 0.000000 24 C 7.817096 2.539588 9.776612 0.000000 25 C 2.088616 7.704295 5.338465 7.997348 0.000000 26 C 8.939058 3.035941 11.084374 1.399933 9.195485 27 C 7.884369 3.763270 9.710479 1.399827 7.702793 28 C 9.965426 4.416116 12.180648 2.421252 10.009261 29 C 9.027974 4.946907 10.939483 2.420815 8.652431 30 C 10.007099 5.211785 12.117220 2.794779 9.764448 31 C 11.236908 6.623738 13.388196 4.230547 10.841826 32 H 4.831073 4.224018 4.836659 5.693118 5.969592 33 H 3.243417 3.829501 6.113354 4.585608 3.882359 34 H 2.647160 4.489202 5.156174 5.921595 4.135071 35 H 6.336565 4.874081 5.750324 4.904289 6.507976 36 H 6.022223 5.793400 4.349329 6.405484 6.493221 37 H 6.910301 4.662606 5.961429 5.391919 7.551021 38 H 3.710266 5.646773 5.099121 5.568616 3.194213 39 H 4.615772 7.252672 3.371002 7.380095 4.214198 40 H 4.697727 8.506274 2.160709 9.964729 6.002168 41 H 5.603578 9.413104 2.143075 9.806587 5.336315 42 H 1.080393 6.910572 4.872085 8.184808 3.148067 43 H 7.604699 1.079786 9.805202 2.944074 8.506693 44 H 3.132450 8.544991 5.901584 8.591566 1.080254 45 H 9.156258 2.749305 11.340018 2.161333 9.637450 46 H 7.197702 4.021166 8.793290 2.144979 6.899047 47 H 10.865113 5.081480 13.177755 3.404591 10.970359 48 H 9.296510 5.885195 11.079629 3.404221 8.682695 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807071 6.140806 8.074817 7.519128 8.387940 33 H 5.726541 4.789595 6.796291 6.025091 6.925713 34 H 6.987057 6.324584 8.191679 7.632586 8.477480 35 H 6.201674 4.737524 7.149375 5.917407 7.029243 36 H 7.666841 6.402963 8.731504 7.639908 8.721914 37 H 6.497190 5.641505 7.608448 6.887984 7.781160 38 H 6.926341 5.151292 7.762802 6.223354 7.459312 39 H 8.772861 6.957393 9.651400 8.028805 9.322646 40 H 11.143039 10.193609 12.371264 11.519825 12.545832 41 H 11.188278 9.440378 12.115170 10.514585 11.810759 42 H 9.238968 8.418643 10.348332 9.620665 10.523109 43 H 2.934098 4.300160 4.263568 5.301773 5.288124 44 H 9.792669 8.146993 10.498769 8.976950 10.127256 45 H 1.084553 3.401273 2.132555 3.871250 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794503 0.000000 33 H 8.238775 3.322187 0.000000 34 H 9.841085 2.599012 1.779351 0.000000 35 H 8.278119 3.058740 4.261135 4.720139 0.000000 36 H 10.008246 2.496808 4.737955 4.537806 1.776506 37 H 9.099672 2.478570 4.893227 4.857086 1.774729 38 H 8.624287 4.034606 2.557299 3.475644 3.466698 39 H 10.472421 4.285732 4.507758 4.622773 3.501499 40 H 13.904346 4.514568 6.141130 4.681948 6.487659 41 H 12.955619 5.777886 6.575285 6.168801 5.545192 42 H 11.801664 4.751520 3.639223 2.544060 6.733960 43 H 6.629020 5.160648 4.661178 5.263423 5.932401 44 H 11.108871 6.907178 4.771603 5.186598 7.116730 45 H 4.584772 6.835418 5.987024 7.042498 6.638821 46 H 4.601056 5.573720 4.243957 5.789951 3.927032 47 H 2.673484 8.952188 7.713108 9.051087 8.152372 48 H 2.675298 8.048725 6.475333 8.136816 6.159120 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969480 4.807590 0.000000 39 H 3.114234 4.662229 2.413471 0.000000 40 H 5.007764 6.207879 6.026135 4.947820 0.000000 41 H 4.500237 6.268670 4.752600 2.497633 4.296163 42 H 6.248624 7.041118 4.525490 5.267072 4.289643 43 H 6.833332 5.630713 6.634467 8.310790 9.344219 44 H 7.180131 8.307856 3.719382 4.592560 6.800111 45 H 7.953047 6.665686 7.481904 9.286300 11.196343 46 H 5.601847 5.076256 4.192831 5.928571 9.423367 47 H 9.703356 8.498802 8.809608 10.713105 13.283123 48 H 7.904856 7.330829 6.277406 7.993159 11.847309 41 42 43 44 45 41 H 0.000000 42 H 6.055420 0.000000 43 H 10.456078 7.579750 0.000000 44 H 5.570279 4.163439 9.350187 0.000000 45 H 11.633136 9.333855 2.299878 10.316070 0.000000 46 H 8.415259 7.800456 4.763199 7.314318 4.292755 47 H 13.169166 11.201743 4.722879 11.469472 2.457480 48 H 10.449386 9.983066 6.317877 8.884028 4.955323 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833015 0.0629029 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407271874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985561661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000003 -0.000004 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000216 -0.000002162 -0.000001150 2 9 0.000000016 -0.000001264 -0.000000241 3 9 -0.000000168 0.000000926 -0.000000298 4 8 -0.000000090 0.000000644 0.000000331 5 7 -0.000000246 -0.000000396 0.000001439 6 7 -0.000000025 -0.000000459 -0.000000673 7 7 -0.000000112 0.000000348 0.000002211 8 7 0.000000416 -0.000000126 0.000003015 9 7 -0.000000155 0.000001168 0.000000381 10 6 0.000000139 -0.000000070 -0.000000157 11 6 -0.000000043 -0.000000056 -0.000001138 12 6 0.000000176 -0.000000828 0.000000737 13 6 -0.000000057 0.000000343 0.000000059 14 6 -0.000000061 0.000000753 -0.000001618 15 6 0.000000065 -0.000000383 -0.000001100 16 6 0.000000268 -0.000000345 -0.000000393 17 6 -0.000000082 0.000001217 0.000000047 18 6 0.000000240 -0.000000748 -0.000000640 19 6 -0.000000319 -0.000000149 -0.000000535 20 6 -0.000000076 0.000001417 -0.000000027 21 6 0.000000136 -0.000000919 0.000001950 22 6 0.000000077 -0.000001542 -0.000001087 23 6 0.000000129 0.000000793 -0.000000040 24 6 0.000000017 -0.000000446 -0.000000584 25 6 -0.000000313 -0.000000009 0.000002613 26 6 -0.000000091 -0.000000834 -0.000000822 27 6 -0.000000026 0.000000498 -0.000000005 28 6 0.000000002 -0.000000425 -0.000000635 29 6 -0.000000005 0.000000934 0.000000135 30 6 -0.000000073 0.000000402 0.000000017 31 6 0.000000067 0.000000919 0.000000099 32 1 0.000000148 -0.000000899 -0.000001302 33 1 0.000000051 -0.000000740 0.000000899 34 1 0.000000037 -0.000001398 0.000000501 35 1 -0.000000069 0.000001173 -0.000001458 36 1 -0.000000091 0.000000917 -0.000001756 37 1 0.000000025 0.000000373 -0.000002448 38 1 -0.000000052 0.000001021 0.000000914 39 1 -0.000000177 0.000001691 0.000000166 40 1 0.000000115 -0.000000710 -0.000000468 41 1 -0.000000133 0.000002146 0.000000159 42 1 0.000000081 -0.000001573 0.000001761 43 1 0.000000141 -0.000002234 -0.000001018 44 1 -0.000000104 0.000000820 0.000003353 45 1 0.000000124 -0.000001562 -0.000000961 46 1 -0.000000075 0.000000944 -0.000000048 47 1 0.000000066 -0.000000841 -0.000000585 48 1 -0.000000110 0.000001673 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003353 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000115 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 24 DE= 1.01D-10 DEPred=-5.06D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.48D-04 DXMaxT set to 5.34D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00126 0.00312 0.00378 0.00435 0.00608 Eigenvalues --- 0.00755 0.01043 0.01238 0.01364 0.01517 Eigenvalues --- 0.01747 0.01819 0.01932 0.02084 0.02100 Eigenvalues --- 0.02152 0.02159 0.02171 0.02177 0.02196 Eigenvalues --- 0.02211 0.02214 0.02221 0.02223 0.02250 Eigenvalues --- 0.02270 0.02278 0.02287 0.02301 0.02400 Eigenvalues --- 0.02483 0.02518 0.02778 0.02893 0.03832 Eigenvalues --- 0.04869 0.05003 0.05099 0.05563 0.05631 Eigenvalues --- 0.05691 0.05842 0.06237 0.06411 0.06721 Eigenvalues --- 0.08030 0.08165 0.08243 0.09351 0.12502 Eigenvalues --- 0.14710 0.15007 0.15642 0.15902 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16019 Eigenvalues --- 0.16036 0.16054 0.16130 0.16349 0.17105 Eigenvalues --- 0.17558 0.19236 0.20570 0.21977 0.22250 Eigenvalues --- 0.22798 0.23067 0.23397 0.24006 0.24092 Eigenvalues --- 0.24285 0.24505 0.24834 0.24948 0.25028 Eigenvalues --- 0.25166 0.25330 0.25911 0.26659 0.27198 Eigenvalues --- 0.28112 0.28911 0.29479 0.30587 0.31215 Eigenvalues --- 0.31892 0.32753 0.32981 0.34092 0.34513 Eigenvalues --- 0.34563 0.34645 0.34819 0.34925 0.35106 Eigenvalues --- 0.35475 0.35489 0.35541 0.35558 0.35631 Eigenvalues --- 0.35689 0.35732 0.35999 0.36061 0.36251 Eigenvalues --- 0.36717 0.40268 0.40830 0.42003 0.42677 Eigenvalues --- 0.43279 0.43543 0.44935 0.45814 0.46277 Eigenvalues --- 0.46735 0.46901 0.47330 0.47673 0.47774 Eigenvalues --- 0.48019 0.49016 0.49947 0.50295 0.51973 Eigenvalues --- 0.52836 0.53523 0.54834 0.56113 0.60925 Eigenvalues --- 0.63302 0.65134 1.28540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.68180329D-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= 1.25850638D-03 Quartic linear search produced a step of -0.85058. Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 -0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90909 0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 -0.00000 0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 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-3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.297176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716825 2.594907 2 9 0 -3.549018 -0.961912 1.776652 3 9 0 -6.994102 -0.947382 -1.385891 4 8 0 -0.814748 0.224946 -1.275962 5 7 0 -2.101926 2.015405 0.698694 6 7 0 1.550931 -1.060908 0.252296 7 7 0 -1.836218 2.723544 -0.423171 8 7 0 -3.642115 3.569137 0.631613 9 7 0 8.616261 1.014699 -1.665572 10 6 0 -1.510497 -0.227551 -0.142379 11 6 0 -0.881033 -1.589874 0.279225 12 6 0 -1.350849 0.812441 0.994257 13 6 0 -2.997671 -0.432034 -0.467446 14 6 0 -0.814486 -2.562913 -0.902283 15 6 0 0.484315 -1.420815 0.894340 16 6 0 -3.942820 -0.785199 0.493544 17 6 0 -3.470369 -0.263528 -1.768789 18 6 0 2.651578 -0.990952 1.079629 19 6 0 -5.287139 -0.963933 0.218966 20 6 0 -4.810631 -0.433411 -2.097511 21 6 0 -3.185570 2.525989 1.302952 22 6 0 2.407049 -1.309640 2.386703 23 6 0 -5.697936 -0.780545 -1.092163 24 6 0 3.945302 -0.575419 0.504096 25 6 0 -2.786475 3.642805 -0.416280 26 6 0 5.143796 -0.717368 1.213515 27 6 0 3.978009 -0.023376 -0.781864 28 6 0 6.346657 -0.308215 0.660805 29 6 0 5.176114 0.387194 -1.344910 30 6 0 6.366452 0.247953 -0.623240 31 6 0 7.610803 0.671934 -1.200528 32 1 0 -1.537704 -2.008200 1.047580 33 1 0 -0.294354 1.072327 1.085284 34 1 0 -1.710248 0.424352 1.946366 35 1 0 -0.148916 -2.172567 -1.672740 36 1 0 -1.807653 -2.710408 -1.333194 37 1 0 -0.435129 -3.531209 -0.567373 38 1 0 -0.997098 1.175229 -1.371423 39 1 0 -2.754324 0.001210 -2.537037 40 1 0 -5.985198 -1.234310 1.000740 41 1 0 -5.166138 -0.300248 -3.111884 42 1 0 -3.593523 2.113622 2.214422 43 1 0 3.090656 -1.315241 3.222519 44 1 0 -2.856917 4.391252 -1.192047 45 1 0 5.146238 -1.162928 2.202315 46 1 0 3.049903 0.079728 -1.331654 47 1 0 7.271355 -0.422586 1.214905 48 1 0 5.194726 0.816548 -2.340211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443019 0.000000 3 F 8.743277 4.676589 0.000000 4 O 4.605389 4.266535 6.290538 0.000000 5 N 5.066709 3.481449 6.087445 2.960041 0.000000 6 N 2.560455 5.323809 8.701387 3.096034 4.796493 7 N 5.960360 4.621201 6.403616 2.830839 1.353013 8 N 7.148877 4.674419 5.975373 4.776658 2.188781 9 N 9.351762 12.796481 15.735674 9.472034 11.021375 10 C 3.851069 2.894397 5.668722 1.404931 2.467396 11 C 2.836572 3.123262 6.368283 2.390936 3.829436 12 C 3.658186 2.931283 6.372472 2.405505 1.448654 13 C 5.009059 2.370808 4.132866 2.418776 2.855206 14 C 3.924397 4.149405 6.405582 2.812791 5.018130 15 C 1.746809 4.154136 7.832645 3.017666 4.305175 16 C 5.227563 1.353762 3.587325 3.733146 3.357732 17 C 6.243756 3.614426 3.609843 2.744778 3.626933 18 C 2.535818 6.239718 9.955895 4.363786 5.637296 19 C 6.533472 2.333978 2.342982 4.863180 4.387730 20 C 7.389971 4.108542 2.353320 4.132246 4.599190 21 C 5.931029 3.538635 5.813699 4.191229 1.341681 22 C 1.716823 5.997318 10.136338 5.113711 5.851168 23 C 7.488399 3.588988 1.339461 4.989021 4.894466 24 C 3.983694 7.611413 11.107699 5.144634 6.581733 25 C 7.093343 5.156922 6.301912 4.038381 2.088110 26 C 4.710920 8.714468 12.415249 6.526078 7.761030 27 C 4.967476 8.005186 11.027505 4.824553 6.581360 28 C 6.084589 9.979820 13.511971 7.437811 8.762374 29 C 6.286457 9.364409 12.243240 5.993455 7.732868 30 C 6.762838 10.273256 13.435582 7.210839 8.751275 31 C 8.194579 11.665105 14.695571 8.437736 9.987445 32 H 2.779037 2.381522 6.067899 3.302795 4.077924 33 H 3.339720 3.899866 7.421088 2.562098 2.075130 34 H 3.327038 2.309028 6.395679 3.350386 2.059502 35 H 4.385501 4.992463 6.959881 2.519689 5.193945 36 H 4.792736 3.969978 5.478166 3.099264 5.152521 37 H 3.834305 4.668195 7.096920 3.841212 5.928413 38 H 5.211141 4.581489 6.361584 0.972319 2.492373 39 H 6.448613 4.490774 4.494517 2.324290 3.866854 40 H 6.940281 2.571227 2.606957 5.834926 5.072641 41 H 8.342755 5.191402 2.596015 4.751950 5.410374 42 H 5.805421 3.106853 5.822021 4.844737 2.128836 43 H 2.454235 6.804458 11.093922 6.153103 6.665269 44 H 8.042125 6.160239 6.756840 4.640647 3.128827 45 H 4.446120 8.707989 12.661340 7.039741 8.055964 46 H 4.891283 7.368333 10.096531 3.867779 5.866046 47 H 6.788083 10.848359 14.510094 8.485798 9.698901 48 H 7.106960 9.826726 12.352721 6.131590 7.994582 6 7 8 9 10 6 N 0.000000 7 N 5.123584 0.000000 8 N 6.967706 2.255850 0.000000 9 N 7.609550 10.663866 12.730672 0.000000 10 C 3.197279 2.982264 4.422408 10.315742 0.000000 11 C 2.488972 4.473401 5.862009 10.038159 1.558814 12 C 3.532743 2.428374 3.602885 10.317892 1.548874 13 C 4.647935 3.362827 4.199120 11.764862 1.535959 14 C 3.030556 5.405564 6.924620 10.115380 2.552607 15 C 1.295926 4.929140 6.480438 8.866421 2.545180 16 C 5.505953 4.193975 4.366891 12.869807 2.575183 17 C 5.471202 3.661112 4.525566 12.154470 2.547077 18 C 1.378694 6.016328 7.784967 6.865582 4.404424 19 C 6.838839 5.091040 4.839949 14.169368 3.864693 20 C 6.810640 4.649400 4.983366 13.511663 3.841329 21 C 6.033585 2.199837 1.321851 12.262926 3.532256 22 C 2.313115 6.493634 7.967132 7.770315 4.786893 23 C 7.377822 5.257287 5.110532 14.437727 4.329266 24 C 2.456036 6.720785 8.646531 5.390158 5.504969 25 C 6.433117 1.322148 1.354853 11.768180 4.084458 26 C 3.735056 7.952309 9.793108 4.831895 6.808670 27 C 2.834902 6.440455 8.542269 4.834452 5.529406 28 C 4.871592 8.793521 10.714955 3.509023 7.898511 29 C 4.217821 7.448552 9.580843 3.511581 6.821639 30 C 5.066450 8.570435 10.619620 2.595381 7.905925 31 C 6.468036 9.698432 11.763447 1.159612 9.226422 32 H 3.327087 4.964033 5.975639 10.936276 2.141834 33 H 2.941027 2.716487 4.200878 9.325749 2.162369 34 H 3.963731 3.304068 3.917954 10.955884 2.197210 35 H 2.798397 5.327318 7.104903 9.326684 2.824712 36 H 4.063830 5.509700 6.830695 11.074515 2.769643 37 H 3.273940 6.411380 7.882718 10.188179 3.500171 38 H 3.758886 2.000145 4.091340 9.619198 1.934404 39 H 5.238673 3.566855 4.853722 11.448879 2.708104 40 H 7.575189 5.908145 5.357182 15.012324 4.726863 41 H 7.550849 5.240311 5.595405 13.920324 4.710303 42 H 6.355548 3.227542 2.150854 12.858493 3.921045 43 H 3.355244 7.340090 8.712069 7.736560 5.803121 44 H 7.158303 2.101011 2.148986 11.969092 4.924225 45 H 4.091358 8.411452 10.104191 5.634152 7.119314 46 H 2.461070 5.629323 7.798301 5.654204 4.722927 47 H 5.835865 9.773910 11.635201 3.488799 8.888261 48 H 4.850070 7.532984 9.721021 3.493037 7.133066 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892273 3.867348 2.493818 0.000000 16 C 3.173007 3.085690 1.393390 3.859414 4.490453 17 C 3.557838 3.644791 1.394750 3.618247 4.906230 18 C 3.671335 4.390779 5.883864 4.290995 2.217238 19 C 4.450753 4.387592 2.448620 4.880426 5.828769 20 C 4.735823 4.804297 2.438019 4.683217 6.161380 21 C 4.826928 2.529375 3.452465 6.031752 5.404839 22 C 3.915544 4.534747 6.174736 4.771417 2.436475 23 C 5.073290 5.078181 2.793414 5.202017 6.525058 24 C 4.936922 5.496874 7.012084 5.346365 3.584050 25 C 5.612074 3.472981 4.080629 6.529615 6.168958 26 C 6.158956 6.675987 8.318085 6.586635 4.723079 27 C 5.214415 5.678902 6.994711 5.425105 4.119271 28 C 7.350357 7.785798 9.413009 7.668694 5.971555 29 C 6.575382 6.946494 8.261467 6.692260 5.504190 30 C 7.531141 7.905167 9.390072 7.716521 6.299791 31 C 8.911607 9.227569 10.690925 9.029877 7.717182 32 H 1.093884 2.827326 2.628898 2.152375 2.111177 33 H 2.842752 1.091791 3.461502 4.175635 2.618882 34 H 2.743003 1.089171 2.866592 4.223855 3.054097 35 H 2.164646 4.179449 3.549309 1.090393 2.748820 36 H 2.171201 4.246900 2.712314 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222407 2.419338 2.720802 3.771889 3.750695 39 H 3.737927 3.885599 2.128409 3.606954 4.928011 40 H 5.167157 5.066204 3.424111 5.667711 6.473076 41 H 5.614702 5.714447 3.422377 5.379485 7.016632 42 H 4.981814 2.865565 3.745373 6.269520 5.555504 43 H 4.951032 5.405474 7.173815 5.815566 3.496366 44 H 6.468588 4.456013 4.879441 7.253682 7.021180 45 H 6.341021 6.897363 8.601458 6.865036 4.848796 46 H 4.564511 5.031237 6.130408 4.701214 3.713343 47 H 8.288515 8.713000 10.405926 8.628111 6.867542 48 H 7.040395 7.345968 8.495974 7.042657 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791234 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491781 4.159100 6.818434 4.215587 4.791871 22 C 6.646799 7.273686 1.367406 8.001195 8.542298 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890918 7.762438 1.475678 9.245009 9.135364 25 C 4.666062 4.190040 7.299443 5.280047 4.851730 26 C 9.115347 9.127099 2.510762 10.481141 10.494482 27 C 8.058944 7.517315 2.482092 9.366391 8.896025 28 C 10.301884 10.113303 3.780893 11.660634 11.493870 29 C 9.376000 8.681289 3.761775 10.665407 10.048626 30 C 10.420926 9.916498 4.270238 11.746665 11.294464 31 C 11.767724 11.135097 5.705981 13.078529 12.502735 32 H 2.754499 3.835492 4.311138 3.979366 4.804540 33 H 4.136649 4.474070 3.596619 5.461205 5.726621 34 H 2.925421 4.168163 4.666888 4.207778 5.167309 35 H 4.583807 3.832193 4.100550 5.607199 4.993664 36 H 3.406220 2.990248 5.353782 4.191204 3.845357 37 H 4.579303 4.618854 4.323573 5.545379 5.575185 38 H 3.999833 2.888770 4.900289 5.050723 4.202138 39 H 3.348938 1.083056 6.579395 3.865514 2.147202 40 H 2.151803 3.864851 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389188 4.640256 7.065934 4.039990 5.153785 43 H 7.562938 8.310613 2.211318 8.906862 9.566121 44 H 5.551221 4.730321 8.029455 6.047722 5.283393 45 H 9.256000 9.530188 2.741044 10.622081 10.870139 46 H 7.278572 6.543917 2.668202 8.543998 7.914407 47 H 11.243201 11.149545 4.656573 12.609548 12.527833 48 H 9.700026 8.750826 4.629251 10.935675 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793926 8.835906 0.000000 24 C 7.817048 2.539588 9.776613 0.000000 25 C 2.088616 7.704292 5.338488 7.997332 0.000000 26 C 8.938999 3.035941 11.084372 1.399933 9.195463 27 C 7.884325 3.763271 9.710485 1.399827 7.702777 28 C 9.965361 4.416116 12.180649 2.421252 10.009234 29 C 9.027922 4.946908 10.939491 2.420815 8.652408 30 C 10.007036 5.211786 12.117226 2.794780 9.764421 31 C 11.236841 6.623739 13.388203 4.230548 10.841794 32 H 4.831101 4.224017 4.836648 5.693118 5.969604 33 H 3.243400 3.829496 6.113355 4.585578 3.882360 34 H 2.647156 4.489183 5.156171 5.921565 4.135070 35 H 6.336595 4.874082 5.750341 4.904295 6.507992 36 H 6.022273 5.793401 4.349342 6.405489 6.493238 37 H 6.910332 4.662609 5.961434 5.391931 7.551036 38 H 3.710289 5.646796 5.099110 5.568631 3.194229 39 H 4.615842 7.252677 3.371002 7.380107 4.214245 40 H 4.697776 8.506256 2.160709 9.964719 6.002169 41 H 5.603664 9.413102 2.143075 9.806598 5.336361 42 H 1.080393 6.910519 4.872192 8.184744 3.148067 43 H 7.604656 1.079786 9.805189 2.944075 8.506688 44 H 3.132450 8.544996 5.901598 8.591560 1.080254 45 H 9.156199 2.749304 11.340014 2.161333 9.637428 46 H 7.197671 4.021167 8.793299 2.144979 6.899038 47 H 10.865041 5.081480 13.177754 3.404590 10.970328 48 H 9.296461 5.885196 11.079640 3.404221 8.682673 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140805 8.074818 7.519127 8.387940 33 H 5.726511 4.789561 6.796257 6.025053 6.925675 34 H 6.987025 6.324553 8.191644 7.632552 8.477444 35 H 6.201683 4.737530 7.149384 5.917414 7.029251 36 H 7.666849 6.402967 8.731513 7.639913 8.721921 37 H 6.497205 5.641515 7.608465 6.887997 7.781175 38 H 6.926356 5.151303 7.762814 6.223363 7.459321 39 H 8.772873 6.957410 9.651414 8.028823 9.322663 40 H 11.143026 10.193603 12.371251 11.519819 12.545823 41 H 11.188289 9.440396 12.115184 10.514606 11.810778 42 H 9.238889 8.418586 10.348246 9.620599 10.523029 43 H 2.934098 4.300162 4.263568 5.301775 5.288125 44 H 9.792658 8.146988 10.498753 8.976939 10.127240 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794503 0.000000 33 H 8.238735 3.322196 0.000000 34 H 9.841048 2.599018 1.779351 0.000000 35 H 8.278128 3.058740 4.261124 4.720135 0.000000 36 H 10.008254 2.496808 4.737952 4.537810 1.776506 37 H 9.099688 2.478569 4.893224 4.857086 1.774729 38 H 8.624295 4.034606 2.557312 3.475647 3.466691 39 H 10.472440 4.285717 4.507766 4.622775 3.501495 40 H 13.904337 4.514565 6.141126 4.681941 6.487682 41 H 12.955641 5.777869 6.575291 6.168802 5.545199 42 H 11.801580 4.751560 3.639198 2.544054 6.734001 43 H 6.629022 5.160646 4.661174 5.263404 5.932401 44 H 11.108851 6.907187 4.771606 5.186597 7.116745 45 H 4.584772 6.835421 5.986999 7.042468 6.638830 46 H 4.601056 5.573718 4.243925 5.789924 3.927036 47 H 2.673484 8.952189 7.713075 9.051051 8.152382 48 H 2.675298 8.048723 6.475295 8.136782 6.159126 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807585 0.000000 39 H 3.114208 4.662213 2.413467 0.000000 40 H 5.007794 6.207898 6.026125 4.947820 0.000000 41 H 4.500226 6.268659 4.752592 2.497633 4.296163 42 H 6.248693 7.041162 4.525515 5.267153 4.289729 43 H 6.833333 5.630716 6.634491 8.310795 9.344195 44 H 7.180143 8.307868 3.719396 4.592602 6.800104 45 H 7.953056 6.665702 7.481921 9.286310 11.196327 46 H 5.601848 5.076262 4.192841 5.928588 9.423365 47 H 9.703366 8.498820 8.809620 10.713119 13.283108 48 H 7.904860 7.330840 6.277411 7.993179 11.847307 41 42 43 44 45 41 H 0.000000 42 H 6.055528 0.000000 43 H 10.456075 7.579684 0.000000 44 H 5.570319 4.163439 9.350191 0.000000 45 H 11.633143 9.333774 2.299876 10.316060 0.000000 46 H 8.415279 7.800416 4.763201 7.314318 4.292755 47 H 13.169180 11.201650 4.722879 11.469453 2.457479 48 H 10.449412 9.983006 6.317879 8.884016 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629030 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6398214261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5976505418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2811 2471. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000188 -0.000001911 -0.000001228 2 9 0.000000053 -0.000001185 -0.000000369 3 9 0.000000018 0.000000951 -0.000000206 4 8 -0.000000026 0.000000726 0.000000253 5 7 0.000000509 -0.000000341 0.000002130 6 7 0.000000207 -0.000000288 -0.000000876 7 7 0.000000208 0.000000644 0.000001901 8 7 0.000000316 -0.000000580 0.000002768 9 7 0.000000003 0.000001291 0.000000351 10 6 0.000000002 -0.000000062 -0.000000047 11 6 -0.000000041 -0.000000139 -0.000001100 12 6 -0.000000119 -0.000000917 0.000000688 13 6 0.000000105 0.000000296 -0.000000257 14 6 -0.000000059 0.000000646 -0.000001739 15 6 -0.000000065 -0.000000568 -0.000000780 16 6 -0.000000129 -0.000000548 -0.000000100 17 6 -0.000000149 0.000001266 -0.000000011 18 6 -0.000000029 -0.000000759 -0.000000718 19 6 0.000000040 -0.000000098 -0.000000282 20 6 -0.000000130 0.000001386 0.000000049 21 6 -0.000000554 -0.000000821 0.000001733 22 6 0.000000172 -0.000001738 -0.000001019 23 6 -0.000000117 0.000000813 -0.000000373 24 6 0.000000054 -0.000000403 -0.000000547 25 6 -0.000000491 0.000000123 0.000002832 26 6 0.000000080 -0.000000925 -0.000000711 27 6 0.000000006 0.000000587 -0.000000195 28 6 0.000000066 -0.000000476 -0.000000592 29 6 0.000000029 0.000001014 0.000000167 30 6 0.000000059 0.000000531 -0.000000134 31 6 -0.000000399 0.000000668 0.000000276 32 1 0.000000134 -0.000000789 -0.000001243 33 1 0.000000126 -0.000000800 0.000000730 34 1 0.000000148 -0.000001320 0.000000560 35 1 -0.000000077 0.000001183 -0.000001465 36 1 -0.000000074 0.000000923 -0.000001751 37 1 -0.000000015 0.000000401 -0.000002394 38 1 -0.000000079 0.000000991 0.000001008 39 1 -0.000000118 0.000001684 0.000000185 40 1 0.000000038 -0.000000692 -0.000000495 41 1 -0.000000134 0.000002126 0.000000132 42 1 0.000000204 -0.000001565 0.000001785 43 1 0.000000161 -0.000002270 -0.000001036 44 1 -0.000000050 0.000000736 0.000003329 45 1 0.000000104 -0.000001621 -0.000001031 46 1 -0.000000073 0.000001001 0.000000000 47 1 0.000000048 -0.000000905 -0.000000619 48 1 -0.000000148 0.000001732 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000000928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000144 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 19 25 DE= -3.41D-11 DEPred=-5.30D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 1.60D-04 DXMaxT set to 5.34D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00105 0.00320 0.00375 0.00391 0.00615 Eigenvalues --- 0.00874 0.01099 0.01298 0.01429 0.01537 Eigenvalues --- 0.01773 0.01850 0.01914 0.02079 0.02100 Eigenvalues --- 0.02150 0.02154 0.02163 0.02189 0.02197 Eigenvalues --- 0.02211 0.02215 0.02218 0.02241 0.02247 Eigenvalues --- 0.02267 0.02276 0.02288 0.02302 0.02455 Eigenvalues --- 0.02504 0.02576 0.02748 0.02901 0.03843 Eigenvalues --- 0.04490 0.05026 0.05110 0.05592 0.05632 Eigenvalues --- 0.05686 0.05923 0.06413 0.06477 0.06638 Eigenvalues --- 0.08015 0.08181 0.08330 0.09395 0.12446 Eigenvalues --- 0.13842 0.14998 0.15794 0.15914 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16022 Eigenvalues --- 0.16054 0.16070 0.16131 0.16383 0.17131 Eigenvalues --- 0.17389 0.19308 0.21041 0.21984 0.22423 Eigenvalues --- 0.22746 0.23005 0.23578 0.23780 0.24077 Eigenvalues --- 0.24400 0.24664 0.24857 0.24974 0.25167 Eigenvalues --- 0.25335 0.25459 0.25918 0.26550 0.27403 Eigenvalues --- 0.28306 0.28947 0.29690 0.30536 0.31458 Eigenvalues --- 0.31909 0.32641 0.33351 0.34208 0.34514 Eigenvalues --- 0.34592 0.34642 0.34828 0.34978 0.35195 Eigenvalues --- 0.35474 0.35493 0.35524 0.35578 0.35638 Eigenvalues --- 0.35694 0.35801 0.36012 0.36057 0.36297 Eigenvalues --- 0.36843 0.40478 0.40912 0.42002 0.42686 Eigenvalues --- 0.42963 0.43397 0.45104 0.45821 0.46495 Eigenvalues --- 0.46797 0.47017 0.47575 0.47692 0.47804 Eigenvalues --- 0.48299 0.49825 0.50082 0.50981 0.52270 Eigenvalues --- 0.52823 0.53615 0.55400 0.56428 0.61207 Eigenvalues --- 0.63490 0.65643 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.23064437D-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: 0.18948 0.81052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.755520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716863 2.594893 2 9 0 -3.549013 -0.961850 1.776667 3 9 0 -6.994109 -0.947363 -1.385862 4 8 0 -0.814750 0.224932 -1.275982 5 7 0 -2.101901 2.015409 0.698687 6 7 0 1.550928 -1.060920 0.252289 7 7 0 -1.836219 2.723539 -0.423190 8 7 0 -3.642108 3.569124 0.631616 9 7 0 8.616254 1.014747 -1.665536 10 6 0 -1.510493 -0.227554 -0.142390 11 6 0 -0.881037 -1.589881 0.279214 12 6 0 -1.350822 0.812443 0.994240 13 6 0 -2.997671 -0.432028 -0.467446 14 6 0 -0.814494 -2.562920 -0.902295 15 6 0 0.484312 -1.420831 0.894331 16 6 0 -3.942819 -0.785164 0.493557 17 6 0 -3.470371 -0.263550 -1.768790 18 6 0 2.651575 -0.990970 1.079624 19 6 0 -5.287140 -0.963891 0.218988 20 6 0 -4.810636 -0.433429 -2.097504 21 6 0 -3.185543 2.525985 1.302956 22 6 0 2.407046 -1.309672 2.386694 23 6 0 -5.697941 -0.780531 -1.092144 24 6 0 3.945298 -0.575426 0.504097 25 6 0 -2.786487 3.642788 -0.416293 26 6 0 5.143791 -0.717377 1.213517 27 6 0 3.978005 -0.023367 -0.781856 28 6 0 6.346651 -0.308211 0.660816 29 6 0 5.176109 0.387216 -1.344894 30 6 0 6.366445 0.247973 -0.623222 31 6 0 7.610796 0.671970 -1.200501 32 1 0 -1.537712 -2.008202 1.047568 33 1 0 -0.294324 1.072325 1.085241 34 1 0 -1.710200 0.424361 1.946360 35 1 0 -0.148921 -2.172576 -1.672750 36 1 0 -1.807661 -2.710410 -1.333206 37 1 0 -0.435141 -3.531218 -0.567384 38 1 0 -0.997108 1.175213 -1.371453 39 1 0 -2.754328 0.001163 -2.537048 40 1 0 -5.985200 -1.234243 1.000771 41 1 0 -5.166145 -0.300287 -3.111879 42 1 0 -3.593476 2.113622 2.214437 43 1 0 3.090652 -1.315279 3.222510 44 1 0 -2.856949 4.391227 -1.192066 45 1 0 5.146232 -1.162948 2.202312 46 1 0 3.049899 0.079739 -1.331647 47 1 0 7.271348 -0.422583 1.214917 48 1 0 5.194721 0.816583 -2.340190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743267 4.676589 0.000000 4 O 4.605404 4.266533 6.290535 0.000000 5 N 5.066721 3.481414 6.087451 2.960048 0.000000 6 N 2.560455 5.323809 8.701385 3.096039 4.796481 7 N 5.960386 4.621160 6.403600 2.830846 1.353013 8 N 7.148885 4.674348 5.975348 4.776662 2.188782 9 N 9.351760 12.796461 15.735677 9.472032 11.021331 10 C 3.851076 2.894397 5.668721 1.404931 2.467398 11 C 2.836572 3.123281 6.368277 2.390936 3.829436 12 C 3.658199 2.931271 6.372480 2.405504 1.448654 13 C 5.009059 2.370808 4.132866 2.418774 2.855208 14 C 3.924390 4.149440 6.405584 2.812785 5.018132 15 C 1.746808 4.154141 7.832639 3.017674 4.305174 16 C 5.227562 1.353762 3.587325 3.733145 3.357716 17 C 6.243751 3.614425 3.609843 2.744777 3.626955 18 C 2.535818 6.239712 9.955890 4.363794 5.637283 19 C 6.533467 2.333978 2.342982 4.863178 4.387719 20 C 7.389963 4.108542 2.353320 4.132245 4.599210 21 C 5.931031 3.538574 5.813697 4.191232 1.341682 22 C 1.716823 5.997312 10.136329 5.113724 5.851165 23 C 7.488391 3.588989 1.339461 4.989019 4.894472 24 C 3.983694 7.611402 11.107696 5.144639 6.581710 25 C 7.093364 5.156860 6.301875 4.038385 2.088110 26 C 4.710918 8.714456 12.415245 6.526083 7.761007 27 C 4.967476 8.005173 11.027506 4.824553 6.581328 28 C 6.084587 9.979806 13.511968 7.437814 8.762344 29 C 6.286457 9.364393 12.243243 5.993452 7.732830 30 C 6.762837 10.273239 13.435582 7.210838 8.751238 31 C 8.194578 11.665086 14.695573 8.437734 9.987404 32 H 2.779037 2.381547 6.067885 3.302793 4.077925 33 H 3.339753 3.899864 7.421092 2.562087 2.075130 34 H 3.327030 2.309028 6.395704 3.350386 2.059502 35 H 4.385496 4.992490 6.959889 2.519682 5.193945 36 H 4.792731 3.970022 5.478171 3.099255 5.152527 37 H 3.834291 4.668236 7.096920 3.841207 5.928414 38 H 5.211169 4.581475 6.361569 0.972319 2.492384 39 H 6.448609 4.490774 4.494517 2.324290 3.866888 40 H 6.940278 2.571229 2.606955 5.834925 5.072622 41 H 8.342746 5.191402 2.596015 4.751948 5.410402 42 H 5.805407 3.106791 5.822036 4.844739 2.128835 43 H 2.454235 6.804449 11.093912 6.153117 6.665267 44 H 8.042150 6.160175 6.756789 4.640650 3.128827 45 H 4.446118 8.707979 12.661333 7.039747 8.055946 46 H 4.891283 7.368321 10.096533 3.867776 5.866014 47 H 6.788082 10.848345 14.510090 8.485802 9.698871 48 H 7.106960 9.826709 12.352726 6.131585 7.994539 6 7 8 9 10 6 N 0.000000 7 N 5.123589 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609551 10.663845 12.730640 0.000000 10 C 3.197275 2.982263 4.422401 10.315730 0.000000 11 C 2.488972 4.473403 5.861999 10.038161 1.558814 12 C 3.532723 2.428375 3.602884 10.317845 1.548876 13 C 4.647932 3.362816 4.199101 11.764855 1.535959 14 C 3.030560 5.405563 6.924612 10.115396 2.552608 15 C 1.295926 4.929151 6.480433 8.866422 2.545181 16 C 5.505952 4.193946 4.366841 12.869797 2.575183 17 C 5.471198 3.661119 4.525575 12.154473 2.547076 18 C 1.378694 6.016337 7.784960 6.865581 4.404421 19 C 6.838838 5.091010 4.839898 14.169361 3.864693 20 C 6.810637 4.649401 4.983370 13.511669 3.841328 21 C 6.033569 2.199837 1.321850 12.262879 3.532251 22 C 2.313115 6.493653 7.967133 7.770313 4.786894 23 C 7.377820 5.257272 5.110508 14.437728 4.329266 24 C 2.456037 6.720786 8.646518 5.390157 5.504962 25 C 6.433121 1.322148 1.354853 11.768165 4.084450 26 C 3.735056 7.952311 9.793096 4.831894 6.808664 27 C 2.834903 6.440445 8.542249 4.834452 5.529396 28 C 4.871593 8.793516 10.714937 3.509021 7.898503 29 C 4.217822 7.448535 9.580818 3.511582 6.821627 30 C 5.066451 8.570422 10.619595 2.595381 7.905914 31 C 6.468037 9.698414 11.763418 1.159612 9.226410 32 H 3.327088 4.964031 5.975622 10.936278 2.141833 33 H 2.941003 2.716488 4.200885 9.325690 2.162366 34 H 3.963697 3.304068 3.917953 10.955821 2.197214 35 H 2.798401 5.327318 7.104898 9.326702 2.824711 36 H 4.063833 5.509696 6.830686 11.074531 2.769644 37 H 3.273944 6.411380 7.882708 10.188203 3.500171 38 H 3.758899 2.000156 4.091347 9.619198 1.934403 39 H 5.238669 3.566883 4.853754 11.448887 2.708103 40 H 7.575190 5.908108 5.357115 15.012315 4.726864 41 H 7.550845 5.240323 5.595425 13.920336 4.710303 42 H 6.355520 3.227542 2.150854 12.858430 3.921040 43 H 3.355244 7.340112 8.712071 7.736556 5.803123 44 H 7.158313 2.101010 2.148987 11.969093 4.924216 45 H 4.091357 8.411460 10.104182 5.634151 7.119310 46 H 2.461070 5.629309 7.798279 5.654205 4.722916 47 H 5.835866 9.773907 11.635183 3.488796 8.888253 48 H 4.850071 7.532960 9.720991 3.493038 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525522 2.529298 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892268 3.867347 2.493818 0.000000 16 C 3.173014 3.085690 1.393390 3.859435 4.490454 17 C 3.557826 3.644803 1.394750 3.618232 4.906224 18 C 3.671335 4.390759 5.883860 4.290997 2.217237 19 C 4.450756 4.387594 2.448620 4.880444 5.828768 20 C 4.735812 4.804310 2.438019 4.683206 6.161373 21 C 4.826919 2.529374 3.452457 6.031746 5.404828 22 C 3.915544 4.534741 6.174734 4.771415 2.436475 23 C 5.073286 5.078190 2.793414 5.202020 6.525053 24 C 4.936922 5.496845 7.012080 5.346371 3.584050 25 C 5.612067 3.472980 4.080605 6.529607 6.168963 26 C 6.158957 6.675959 8.318080 6.586642 4.723079 27 C 5.214416 5.678864 6.994706 5.425116 4.119272 28 C 7.350359 7.785764 9.413004 7.668704 5.971555 29 C 6.575383 6.946451 8.261461 6.692273 5.504191 30 C 7.531142 7.905126 9.390066 7.716533 6.299791 31 C 8.911608 9.227525 10.690919 9.029892 7.717183 32 H 1.093884 2.827333 2.628891 2.152375 2.111177 33 H 2.842755 1.091791 3.461502 4.175630 2.618883 34 H 2.743002 1.089171 2.866607 4.223857 3.054076 35 H 2.164646 4.179443 3.549315 1.090393 2.748820 36 H 2.171201 4.246905 2.712322 1.092620 3.446458 37 H 2.164333 4.705798 4.022626 1.092554 2.726854 38 H 3.222409 2.419343 2.720791 3.771882 3.750711 39 H 3.737910 3.885614 2.128409 3.606923 4.928003 40 H 5.167166 5.066205 3.424112 5.667737 6.473077 41 H 5.614687 5.714462 3.422377 5.379465 7.016623 42 H 4.981802 2.865562 3.745373 6.269514 5.555483 43 H 4.951032 5.405468 7.173812 5.815564 3.496365 44 H 6.468581 4.456012 4.879412 7.253671 7.021189 45 H 6.341022 6.897341 8.601453 6.865039 4.848795 46 H 4.564511 5.031197 6.130403 4.701225 3.713344 47 H 8.288517 8.712967 10.405920 8.628121 6.867542 48 H 7.040397 7.345922 8.495969 7.042673 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791231 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491747 4.159117 6.818416 4.215558 4.791887 22 C 6.646793 7.273682 1.367406 8.001188 8.542293 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890911 7.762437 1.475678 9.245004 9.135364 25 C 4.666014 4.190038 7.299452 5.279994 4.851720 26 C 9.115340 9.127098 2.510762 10.481134 10.494480 27 C 8.058937 7.517316 2.482092 9.366386 8.896027 28 C 10.301876 10.113303 3.780892 11.660626 11.493871 29 C 9.375991 8.681290 3.761776 10.665401 10.048630 30 C 10.420916 9.916498 4.270237 11.746658 11.294466 31 C 11.767714 11.135098 5.705980 13.078522 12.502740 32 H 2.754503 3.835473 4.311138 3.979364 4.804520 33 H 4.136649 4.474073 3.596601 5.461207 5.726625 34 H 2.925435 4.168184 4.666848 4.207797 5.167334 35 H 4.583826 3.832184 4.100552 5.607217 4.993660 36 H 3.406250 2.990229 5.353784 4.191230 3.845343 37 H 4.579325 4.618837 4.323575 5.545398 5.575170 38 H 3.999819 2.888762 4.900308 5.050707 4.202127 39 H 3.348938 1.083057 6.579394 3.865514 2.147202 40 H 2.151804 3.864851 8.640560 1.082387 3.408842 41 H 3.838072 2.163536 8.897330 3.398483 1.083084 42 H 3.389164 4.640281 7.065901 4.039976 5.153813 43 H 7.562931 8.310610 2.211318 8.906852 9.566116 44 H 5.551167 4.730311 8.029474 6.047659 5.283371 45 H 9.255993 9.530185 2.741044 10.622073 10.870135 46 H 7.278566 6.543918 2.668202 8.543995 7.914411 47 H 11.243192 11.149544 4.656573 12.609540 12.527833 48 H 9.700018 8.750829 4.629251 10.935670 10.086060 21 22 23 24 25 21 C 0.000000 22 C 6.867591 0.000000 23 C 4.793922 8.835900 0.000000 24 C 7.817021 2.539588 9.776611 0.000000 25 C 2.088615 7.704310 5.338453 7.997335 0.000000 26 C 8.938971 3.035940 11.084369 1.399933 9.195468 27 C 7.884292 3.763270 9.710485 1.399827 7.702771 28 C 9.965326 4.416114 12.180647 2.421252 10.009234 29 C 9.027883 4.946907 10.939492 2.420815 8.652397 30 C 10.006997 5.211784 12.117225 2.794779 9.764413 31 C 11.236797 6.623736 13.388203 4.230547 10.841782 32 H 4.831089 4.224018 4.836636 5.693119 5.969591 33 H 3.243405 3.829503 6.113359 4.585543 3.882365 34 H 2.647155 4.489152 5.156195 5.921516 4.135069 35 H 6.336590 4.874081 5.750350 4.904302 6.507987 36 H 6.022271 5.793400 4.349348 6.405495 6.493224 37 H 6.910325 4.662604 5.961436 5.391940 7.551027 38 H 3.710296 5.646821 5.099096 5.568645 3.194235 39 H 4.615875 7.252676 3.371002 7.380108 4.214269 40 H 4.697734 8.506249 2.160709 9.964713 6.002105 41 H 5.603692 9.413097 2.143075 9.806599 5.336365 42 H 1.080393 6.910490 4.872204 8.184702 3.148066 43 H 7.604645 1.079786 9.805181 2.944074 8.506708 44 H 3.132449 8.545023 5.901550 8.591576 1.080254 45 H 9.156175 2.749302 11.340008 2.161333 9.637439 46 H 7.197638 4.021167 8.793301 2.144979 6.899028 47 H 10.865007 5.081478 13.177751 3.404591 10.970330 48 H 9.296419 5.885196 11.079643 3.404221 8.682655 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140806 8.074821 7.519129 8.387942 33 H 5.726481 4.789508 6.796217 6.024995 6.925623 34 H 6.986975 6.324500 8.191589 7.632495 8.477385 35 H 6.201689 4.737543 7.149395 5.917429 7.029265 36 H 7.666855 6.402977 8.731522 7.639926 8.721933 37 H 6.497214 5.641531 7.608478 6.888016 7.781194 38 H 6.926371 5.151308 7.762825 6.223363 7.459326 39 H 8.772874 6.957414 9.651417 8.028829 9.322668 40 H 11.143018 10.193598 12.371243 11.519813 12.545814 41 H 11.188289 9.440401 12.115187 10.514614 11.810785 42 H 9.238844 8.418540 10.348194 9.620547 10.522974 43 H 2.934096 4.300161 4.263565 5.301773 5.288122 44 H 9.792676 8.146994 10.498768 8.976941 10.127247 45 H 1.084553 3.401273 2.132555 3.871250 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238679 3.322210 0.000000 34 H 9.840986 2.599027 1.779350 0.000000 35 H 8.278144 3.058740 4.261108 4.720130 0.000000 36 H 10.008268 2.496808 4.737949 4.537823 1.776506 37 H 9.099710 2.478570 4.893220 4.857086 1.774729 38 H 8.624297 4.034606 2.557311 3.475653 3.466683 39 H 10.472446 4.285693 4.507769 4.622796 3.501470 40 H 13.904328 4.514571 6.141128 4.681958 6.487707 41 H 12.955650 5.777845 6.575296 6.168829 5.545186 42 H 11.801520 4.751546 3.639201 2.544051 6.733994 43 H 6.629018 5.160647 4.661184 5.263373 5.932400 44 H 11.108854 6.907173 4.771612 5.186596 7.116739 45 H 4.584772 6.835422 5.986981 7.042423 6.638833 46 H 4.601056 5.573718 4.243866 5.789873 3.927050 47 H 2.673483 8.952192 7.713038 9.050996 8.152392 48 H 2.675298 8.048725 6.475230 8.136724 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969449 4.807580 0.000000 39 H 3.114168 4.662179 2.413467 0.000000 40 H 5.007829 6.207927 6.026108 4.947820 0.000000 41 H 4.500199 6.268634 4.752584 2.497632 4.296163 42 H 6.248696 7.041153 4.525522 5.267188 4.289701 43 H 6.833331 5.630711 6.634519 8.310795 9.344185 44 H 7.180124 8.307858 3.719400 4.592621 6.800029 45 H 7.953059 6.665706 7.481940 9.286309 11.196319 46 H 5.601859 5.076279 4.192841 5.928593 9.423361 47 H 9.703375 8.498834 8.809633 10.713122 13.283099 48 H 7.904875 7.330863 6.277405 7.993187 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055567 0.000000 43 H 10.456070 7.579653 0.000000 44 H 5.570311 4.163438 9.350222 0.000000 45 H 11.633139 9.333732 2.299873 10.316083 0.000000 46 H 8.415285 7.800373 4.763200 7.314319 4.292755 47 H 13.169182 11.201597 4.722876 11.469470 2.457480 48 H 10.449424 9.982953 6.317877 8.884011 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482008 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410667797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988958133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 0.000003 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2273 1743. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2438 950. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000056 -0.000001498 -0.000001097 2 9 0.000000167 -0.000001319 -0.000000448 3 9 -0.000000440 0.000000945 -0.000000357 4 8 -0.000000073 0.000001015 0.000000124 5 7 -0.000000342 -0.000000622 0.000001745 6 7 -0.000000234 0.000000104 -0.000000544 7 7 -0.000000359 0.000000056 0.000001812 8 7 -0.000000136 -0.000000838 0.000002277 9 7 -0.000000254 0.000001096 0.000000392 10 6 -0.000000038 0.000000351 0.000000279 11 6 0.000000231 -0.000000203 -0.000000845 12 6 0.000000172 -0.000000918 0.000000386 13 6 -0.000000196 0.000000159 0.000000165 14 6 -0.000000109 0.000000657 -0.000001728 15 6 0.000000234 -0.000000903 -0.000001252 16 6 0.000000329 -0.000000281 -0.000000383 17 6 -0.000000188 0.000001316 -0.000000096 18 6 0.000000226 -0.000000738 -0.000000739 19 6 -0.000000497 -0.000000166 -0.000000772 20 6 -0.000000219 0.000001422 -0.000000043 21 6 0.000000523 -0.000001053 0.000002235 22 6 0.000000161 -0.000001904 -0.000001042 23 6 0.000000603 0.000000684 0.000000316 24 6 -0.000000006 -0.000000373 -0.000000575 25 6 0.000000428 0.000000829 0.000003079 26 6 0.000000065 -0.000000755 -0.000000805 27 6 -0.000000065 0.000000488 -0.000000052 28 6 -0.000000088 -0.000000402 -0.000000706 29 6 0.000000103 0.000000915 0.000000212 30 6 0.000000008 0.000000377 0.000000023 31 6 0.000000071 0.000000970 0.000000108 32 1 0.000000054 -0.000000842 -0.000001128 33 1 0.000000106 -0.000000756 0.000000870 34 1 0.000000059 -0.000001431 0.000000393 35 1 -0.000000104 0.000001107 -0.000001445 36 1 -0.000000105 0.000000911 -0.000001789 37 1 -0.000000022 0.000000338 -0.000002423 38 1 0.000000077 0.000000966 0.000001102 39 1 -0.000000073 0.000001819 0.000000257 40 1 0.000000188 -0.000000750 -0.000000447 41 1 -0.000000157 0.000002180 0.000000126 42 1 -0.000000031 -0.000001572 0.000001765 43 1 0.000000175 -0.000002333 -0.000001027 44 1 -0.000000133 0.000000843 0.000003322 45 1 0.000000142 -0.000001603 -0.000000957 46 1 -0.000000101 0.000000939 -0.000000082 47 1 0.000000047 -0.000000876 -0.000000569 48 1 -0.000000143 0.000001648 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000000935 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 0.000000104 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 26 DE= -5.32D-11 DEPred=-5.76D-11 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.01D-04 DXMaxT set to 5.34D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00177 0.00209 0.00324 0.00484 0.00570 Eigenvalues --- 0.00809 0.01025 0.01236 0.01379 0.01453 Eigenvalues --- 0.01717 0.01801 0.01871 0.02036 0.02099 Eigenvalues --- 0.02133 0.02152 0.02163 0.02183 0.02189 Eigenvalues --- 0.02211 0.02215 0.02218 0.02224 0.02243 Eigenvalues --- 0.02271 0.02277 0.02287 0.02302 0.02395 Eigenvalues --- 0.02428 0.02515 0.02653 0.02886 0.03821 Eigenvalues --- 0.04607 0.04989 0.05101 0.05472 0.05632 Eigenvalues --- 0.05677 0.05866 0.06016 0.06392 0.06623 Eigenvalues --- 0.08002 0.08167 0.08332 0.09353 0.11657 Eigenvalues --- 0.12584 0.15112 0.15594 0.15927 0.15966 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16022 0.16048 0.16134 0.16358 0.17138 Eigenvalues --- 0.17476 0.19101 0.20776 0.20993 0.22013 Eigenvalues --- 0.22602 0.22783 0.23231 0.23884 0.24034 Eigenvalues --- 0.24161 0.24394 0.24800 0.24825 0.24980 Eigenvalues --- 0.25185 0.25363 0.25906 0.26614 0.26992 Eigenvalues --- 0.28084 0.28480 0.29393 0.30607 0.31171 Eigenvalues --- 0.31805 0.32580 0.33054 0.33897 0.34511 Eigenvalues --- 0.34556 0.34646 0.34818 0.34907 0.34995 Eigenvalues --- 0.35461 0.35491 0.35535 0.35550 0.35629 Eigenvalues --- 0.35688 0.35728 0.36001 0.36059 0.36254 Eigenvalues --- 0.36781 0.39624 0.40701 0.41997 0.42547 Eigenvalues --- 0.42968 0.43433 0.44279 0.45570 0.46123 Eigenvalues --- 0.46745 0.46789 0.47312 0.47688 0.47775 Eigenvalues --- 0.47996 0.48721 0.49984 0.50408 0.52038 Eigenvalues --- 0.52857 0.53515 0.54856 0.56439 0.61078 Eigenvalues --- 0.63401 0.64968 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.86596114D-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: 0.93016 0.06984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49793 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89516 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 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2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 -0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 0.00000 0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 -0.00001 -0.00001 0.00688 D2 -3.13960 -0.00000 -0.00000 -0.00001 -0.00001 -3.13961 D3 -0.00585 0.00000 0.00000 0.00001 0.00001 -0.00584 D4 3.12238 0.00000 0.00000 0.00001 0.00001 3.12239 D5 -2.83087 0.00000 0.00000 0.00002 0.00002 -2.83085 D6 -0.74551 0.00000 0.00000 0.00002 0.00002 -0.74549 D7 1.36989 0.00000 0.00000 0.00002 0.00002 1.36992 D8 3.03580 0.00000 0.00000 -0.00000 -0.00000 3.03580 D9 0.01143 0.00000 -0.00000 0.00001 0.00001 0.01144 D10 -1.03236 -0.00000 -0.00000 -0.00002 -0.00002 -1.03238 D11 1.05129 -0.00000 -0.00000 -0.00002 -0.00002 1.05128 D12 3.11691 0.00000 -0.00000 -0.00001 -0.00002 3.11689 D13 1.96475 -0.00000 0.00000 -0.00003 -0.00003 1.96472 D14 -2.23478 -0.00000 0.00000 -0.00003 -0.00003 -2.23481 D15 -0.16916 0.00000 0.00000 -0.00003 -0.00003 -0.16919 D16 -0.01773 0.00000 0.00000 0.00000 0.00000 -0.01773 D17 3.12858 -0.00000 -0.00000 -0.00001 -0.00001 3.12858 D18 -3.02688 0.00000 -0.00000 0.00001 0.00001 -3.02687 D19 0.11943 -0.00000 -0.00000 0.00000 0.00000 0.11944 D20 -0.00584 0.00000 0.00000 0.00001 0.00001 -0.00583 D21 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D22 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 -0.00000 -0.00001 -0.00001 -3.12670 D24 -0.00181 -0.00000 -0.00000 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1.02358 D60 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D61 1.05861 -0.00000 0.00000 -0.00001 -0.00001 1.05860 D62 -1.03110 0.00000 0.00000 -0.00001 -0.00001 -1.03111 D63 1.92894 -0.00000 -0.00000 -0.00001 -0.00001 1.92893 D64 -1.21814 -0.00000 -0.00000 -0.00000 -0.00000 -1.21814 D65 -2.17668 -0.00000 -0.00000 -0.00001 -0.00001 -2.17669 D66 0.95943 0.00000 -0.00000 -0.00000 -0.00000 0.95943 D67 -0.10596 -0.00000 -0.00000 -0.00001 -0.00001 -0.10597 D68 3.03015 0.00000 -0.00000 -0.00000 -0.00000 3.03015 D69 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D70 3.13337 0.00000 -0.00000 0.00000 0.00000 3.13337 D71 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D72 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D73 -3.13549 0.00000 0.00000 -0.00000 -0.00000 -3.13549 D74 0.01409 -0.00000 0.00000 -0.00000 -0.00000 0.01409 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13088 -0.00000 -0.00000 -0.00000 -0.00000 -3.13088 D77 3.13824 0.00000 -0.00000 0.00000 0.00000 3.13824 D78 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D79 0.00308 -0.00000 -0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13673 D81 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00402 -0.00000 -0.00000 -0.00000 -0.00001 0.00401 D86 -3.12287 -0.00000 -0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93236 -0.00000 0.00000 0.00001 0.00001 -2.93235 D90 0.21105 -0.00000 0.00000 0.00001 0.00001 0.21105 D91 0.22475 -0.00000 -0.00000 0.00001 0.00001 0.22476 D92 -2.91502 -0.00000 -0.00000 0.00001 0.00001 -2.91502 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 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 0.000028 0.000004 NO Predicted change in Energy=-3.580887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716826 2.594909 2 9 0 -3.549015 -0.961890 1.776657 3 9 0 -6.994096 -0.947379 -1.385889 4 8 0 -0.814743 0.224954 -1.275958 5 7 0 -2.101924 2.015411 0.698697 6 7 0 1.550932 -1.060903 0.252299 7 7 0 -1.836215 2.723553 -0.423166 8 7 0 -3.642154 3.569100 0.631584 9 7 0 8.616262 1.014696 -1.665575 10 6 0 -1.510492 -0.227543 -0.142375 11 6 0 -0.881032 -1.589868 0.279229 12 6 0 -1.350840 0.812450 0.994260 13 6 0 -2.997666 -0.432024 -0.467443 14 6 0 -0.814490 -2.562908 -0.902277 15 6 0 0.484317 -1.420812 0.894344 16 6 0 -3.942816 -0.785185 0.493548 17 6 0 -3.470362 -0.263527 -1.768787 18 6 0 2.651581 -0.990955 1.079631 19 6 0 -5.287135 -0.963920 0.218970 20 6 0 -4.810624 -0.433413 -2.097509 21 6 0 -3.185593 2.525965 1.302934 22 6 0 2.407053 -1.309650 2.386703 23 6 0 -5.697931 -0.780541 -1.092160 24 6 0 3.945304 -0.575422 0.504098 25 6 0 -2.786493 3.642792 -0.416291 26 6 0 5.143801 -0.717387 1.213508 27 6 0 3.978008 -0.023363 -0.781855 28 6 0 6.346661 -0.308232 0.660797 29 6 0 5.176112 0.387208 -1.344902 30 6 0 6.366453 0.247951 -0.623240 31 6 0 7.610804 0.671933 -1.200529 32 1 0 -1.537705 -2.008190 1.047585 33 1 0 -0.294345 1.072339 1.085275 34 1 0 -1.710229 0.424362 1.946373 35 1 0 -0.148927 -2.172561 -1.672739 36 1 0 -1.807660 -2.710407 -1.333181 37 1 0 -0.435126 -3.531203 -0.567370 38 1 0 -0.997089 1.175238 -1.371417 39 1 0 -2.754318 0.001207 -2.537037 40 1 0 -5.985195 -1.234292 1.000746 41 1 0 -5.166129 -0.300256 -3.111884 42 1 0 -3.593552 2.113586 2.214397 43 1 0 3.090661 -1.315259 3.222517 44 1 0 -2.856941 4.391237 -1.192059 45 1 0 5.146245 -1.162959 2.202302 46 1 0 3.049899 0.079752 -1.331639 47 1 0 7.271361 -0.422615 1.214891 48 1 0 5.194721 0.816574 -2.340198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605391 4.266532 6.290537 0.000000 5 N 5.066713 3.481435 6.087444 2.960040 0.000000 6 N 2.560455 5.323807 8.701383 3.096032 4.796492 7 N 5.960365 4.621189 6.403617 2.830840 1.353013 8 N 7.148884 4.674370 5.975307 4.776640 2.188781 9 N 9.351762 12.796477 15.735668 9.472030 11.021376 10 C 3.851070 2.894395 5.668722 1.404931 2.467394 11 C 2.836572 3.123263 6.368278 2.390937 3.829434 12 C 3.658190 2.931280 6.372476 2.405502 1.448654 13 C 5.009059 2.370807 4.132867 2.418775 2.855201 14 C 3.924395 4.149406 6.405572 2.812794 5.018128 15 C 1.746809 4.154136 7.832641 3.017666 4.305176 16 C 5.227564 1.353763 3.587325 3.733145 3.357723 17 C 6.243754 3.614425 3.609843 2.744778 3.626935 18 C 2.535818 6.239717 9.955892 4.363787 5.637300 19 C 6.533472 2.333978 2.342982 4.863180 4.387724 20 C 7.389968 4.108541 2.353320 4.132246 4.599192 21 C 5.931035 3.538591 5.813655 4.191214 1.341681 22 C 1.716823 5.997319 10.136336 5.113714 5.851177 23 C 7.488397 3.588989 1.339461 4.989021 4.894465 24 C 3.983694 7.611411 11.107695 5.144633 6.581736 25 C 7.093350 5.156894 6.301882 4.038372 2.088110 26 C 4.710921 8.714469 12.415245 6.526078 7.761040 27 C 4.967474 8.005179 11.027499 4.824548 6.581353 28 C 6.084591 9.979820 13.511967 7.437810 8.762382 29 C 6.286456 9.364402 12.243234 5.993448 7.732861 30 C 6.762839 10.273252 13.435577 7.210835 8.751276 31 C 8.194580 11.665100 14.695566 8.437732 9.987446 32 H 2.779038 2.381523 6.067893 3.302795 4.077919 33 H 3.339734 3.899868 7.421090 2.562089 2.075130 34 H 3.327032 2.309033 6.395694 3.350385 2.059503 35 H 4.385506 4.992459 6.959863 2.519686 5.193940 36 H 4.792733 3.969977 5.478154 3.099274 5.152521 37 H 3.834300 4.668204 7.096915 3.841213 5.928411 38 H 5.211142 4.581485 6.361588 0.972318 2.492373 39 H 6.448612 4.490774 4.494516 2.324292 3.866860 40 H 6.940281 2.571228 2.606958 5.834925 5.072632 41 H 8.342751 5.191401 2.596015 4.751950 5.410378 42 H 5.805423 3.106791 5.821964 4.844718 2.128835 43 H 2.454234 6.804460 11.093921 6.153107 6.665281 44 H 8.042133 6.160212 6.756807 4.640639 3.128827 45 H 4.446123 8.707993 12.661338 7.039743 8.055980 46 H 4.891280 7.368323 10.096523 3.867769 5.866031 47 H 6.788085 10.848361 14.510090 8.485797 9.698912 48 H 7.106959 9.826716 12.352713 6.131581 7.994569 6 7 8 9 10 6 N 0.000000 7 N 5.123585 0.000000 8 N 6.967706 2.255850 0.000000 9 N 7.609550 10.663867 12.730698 0.000000 10 C 3.197276 2.982265 4.422385 10.315738 0.000000 11 C 2.488972 4.473403 5.861987 10.038158 1.558814 12 C 3.532738 2.428373 3.602884 10.317885 1.548875 13 C 4.647931 3.362825 4.199074 11.764857 1.535958 14 C 3.030559 5.405565 6.924589 10.115383 2.552607 15 C 1.295926 4.929144 6.480434 8.866421 2.545180 16 C 5.505950 4.193968 4.366835 12.869803 2.575182 17 C 5.471196 3.661117 4.525519 12.154464 2.547076 18 C 1.378694 6.016335 7.784982 6.865582 4.404424 19 C 6.838836 5.091035 4.839885 14.169364 3.864693 20 C 6.810634 4.649404 4.983310 13.511656 3.841328 21 C 6.033584 2.199837 1.321850 12.262943 3.532236 22 C 2.313114 6.493645 7.967155 7.770317 4.786894 23 C 7.377817 5.257288 5.110469 14.437722 4.329266 24 C 2.456036 6.720790 8.646550 5.390158 5.504967 25 C 6.433119 1.322148 1.354853 11.768195 4.084446 26 C 3.735055 7.952320 9.793141 4.831895 6.808670 27 C 2.834901 6.440450 8.542275 4.834452 5.529400 28 C 4.871591 8.793530 10.714989 3.509022 7.898510 29 C 4.217820 7.448546 9.580853 3.511582 6.821632 30 C 5.066449 8.570437 10.619643 2.595381 7.905921 31 C 6.468035 9.698434 11.763472 1.159612 9.226418 32 H 3.327087 4.964031 5.975611 10.936276 2.141833 33 H 2.941024 2.716480 4.200889 9.325740 2.162367 34 H 3.963719 3.304068 3.917956 10.955870 2.197213 35 H 2.798406 5.327316 7.104872 9.326693 2.824707 36 H 4.063834 5.509706 6.830657 11.074522 2.769647 37 H 3.273937 6.411381 7.882690 10.188174 3.500172 38 H 3.758882 2.000148 4.091327 9.619191 1.934404 39 H 5.238669 3.566865 4.853686 11.448873 2.708105 40 H 7.575186 5.908138 5.357116 15.012320 4.726863 41 H 7.550842 5.240319 5.595352 13.920317 4.710302 42 H 6.355543 3.227542 2.150855 12.858511 3.921019 43 H 3.355244 7.340104 8.712101 7.736563 5.803124 44 H 7.158306 2.101011 2.148986 11.969112 4.924214 45 H 4.091357 8.411469 10.104231 5.634152 7.119317 46 H 2.461069 5.629309 7.798292 5.654205 4.722917 47 H 5.835864 9.773922 11.635242 3.488798 8.888261 48 H 4.850069 7.532971 9.721021 3.493038 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525522 2.529294 0.000000 14 C 1.532055 3.908653 3.081559 0.000000 15 C 1.507025 2.892273 3.867346 2.493818 0.000000 16 C 3.173006 3.085691 1.393389 3.859411 4.490452 17 C 3.557833 3.644794 1.394750 3.618238 4.906226 18 C 3.671334 4.390778 5.883862 4.290996 2.217238 19 C 4.450750 4.387594 2.448621 4.880421 5.828768 20 C 4.735817 4.804302 2.438019 4.683205 6.161375 21 C 4.826910 2.529374 3.452427 6.031726 5.404835 22 C 3.915543 4.534752 6.174736 4.771414 2.436475 23 C 5.073286 5.078185 2.793415 5.202007 6.525054 24 C 4.936921 5.496871 7.012081 5.346366 3.584049 25 C 5.612064 3.472979 4.080605 6.529601 6.168958 26 C 6.158954 6.675989 8.318084 6.586633 4.723078 27 C 5.214414 5.678890 6.994704 5.425111 4.119270 28 C 7.350356 7.785798 9.413007 7.668693 5.971554 29 C 6.575381 6.946482 8.261460 6.692265 5.504189 30 C 7.531140 7.905161 9.390067 7.716523 6.299790 31 C 8.911606 9.227562 10.690920 9.029880 7.717182 32 H 1.093884 2.827326 2.628896 2.152374 2.111177 33 H 2.842756 1.091791 3.461500 4.175636 2.618888 34 H 2.743002 1.089171 2.866600 4.223854 3.054090 35 H 2.164646 4.179446 3.549299 1.090393 2.748825 36 H 2.171201 4.246903 2.712314 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726853 38 H 3.222408 2.419334 2.720803 3.771892 3.750695 39 H 3.737924 3.885604 2.128409 3.606945 4.928008 40 H 5.167155 5.066206 3.424111 5.667707 6.473074 41 H 5.614695 5.714452 3.422377 5.379472 7.016626 42 H 4.981787 2.865562 3.745327 6.269484 5.555495 43 H 4.951031 5.405480 7.173816 5.815563 3.496365 44 H 6.468580 4.456012 4.879418 7.253669 7.021182 45 H 6.341020 6.897371 8.601459 6.865030 4.848796 46 H 4.564510 5.031218 6.130399 4.701224 3.713342 47 H 8.288514 8.713003 10.405924 8.628108 6.867541 48 H 7.040394 7.345951 8.495965 7.042666 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623587 6.791231 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755070 1.390404 8.129549 2.423752 0.000000 21 C 3.491734 4.159066 6.818445 4.215538 4.791833 22 C 6.646799 7.273684 1.367406 8.001195 8.542296 23 C 2.365358 2.384783 8.629907 1.386161 1.385113 24 C 7.890915 7.762434 1.475678 9.245007 9.135360 25 C 4.666033 4.190018 7.299455 5.280016 4.851706 26 C 9.115347 9.127096 2.510762 10.481141 10.494477 27 C 8.058938 7.517309 2.482091 9.366385 8.896018 28 C 10.301883 10.113299 3.780893 11.660632 11.493865 29 C 9.375993 8.681281 3.761775 10.665401 10.048618 30 C 10.420921 9.916492 4.270238 11.746661 11.294457 31 C 11.767720 11.135091 5.705981 13.078525 12.502729 32 H 2.754498 3.835487 4.311138 3.979362 4.804533 33 H 4.136650 4.474068 3.596623 5.461207 5.726620 34 H 2.925431 4.168173 4.666878 4.207791 5.167321 35 H 4.583798 3.832175 4.100558 5.607188 4.993644 36 H 3.406217 2.990243 5.353784 4.191197 3.845347 37 H 4.579306 4.618848 4.323567 5.545381 5.575178 38 H 3.999832 2.888776 4.900288 5.050725 4.202144 39 H 3.348937 1.083056 6.579393 3.865515 2.147201 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838071 2.163535 8.897328 3.398482 1.083084 42 H 3.389126 4.640214 7.065943 4.039925 5.153736 43 H 7.562940 8.310613 2.211318 8.906863 9.566120 44 H 5.551192 4.730299 8.029470 6.047690 5.283367 45 H 9.256003 9.530186 2.741045 10.622083 10.870136 46 H 7.278563 6.543908 2.668201 8.543990 7.914399 47 H 11.243201 11.149541 4.656573 12.609548 12.527828 48 H 9.700017 8.750817 4.629250 10.935667 10.086045 21 22 23 24 25 21 C 0.000000 22 C 6.867620 0.000000 23 C 4.793882 8.835905 0.000000 24 C 7.817061 2.539588 9.776609 0.000000 25 C 2.088616 7.704309 5.338459 7.997345 0.000000 26 C 8.939024 3.035943 11.084369 1.399933 9.195486 27 C 7.884327 3.763269 9.710479 1.399826 7.702779 28 C 9.965385 4.416118 12.180646 2.421252 10.009256 29 C 9.027926 4.946907 10.939485 2.420815 8.652411 30 C 10.007051 5.211787 12.117221 2.794780 9.764434 31 C 11.236857 6.623740 13.388198 4.230548 10.841809 32 H 4.831077 4.224016 4.836642 5.693118 5.969589 33 H 3.243412 3.829510 6.113356 4.585576 3.882361 34 H 2.647159 4.489176 5.156185 5.921552 4.135071 35 H 6.336570 4.874087 5.750325 4.904304 6.507975 36 H 6.022242 5.793398 4.349332 6.405493 6.493223 37 H 6.910310 4.662599 5.961431 5.391924 7.551023 38 H 3.710279 5.646797 5.099115 5.568628 3.194222 39 H 4.615819 7.252676 3.371002 7.380104 4.214231 40 H 4.697725 8.506255 2.160709 9.964716 6.002136 41 H 5.603630 9.413099 2.143075 9.806592 5.336339 42 H 1.080394 6.910535 4.872135 8.184756 3.148068 43 H 7.604681 1.079786 9.805188 2.944075 8.506711 44 H 3.132450 8.545016 5.901567 8.591576 1.080254 45 H 9.156231 2.749308 11.340012 2.161333 9.637458 46 H 7.197659 4.021164 8.793292 2.144979 6.899028 47 H 10.865072 5.081483 13.177752 3.404590 10.970356 48 H 9.296457 5.885195 11.079632 3.404220 8.682667 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787994 0.000000 29 C 2.786868 1.386017 2.424180 0.000000 30 C 2.408401 2.409033 1.399458 1.398964 0.000000 31 C 3.720737 3.722356 2.454245 2.455532 1.435769 32 H 6.807072 6.140805 8.074818 7.519127 8.387940 33 H 5.726517 4.789545 6.796258 6.025037 6.925667 34 H 6.987017 6.324534 8.191635 7.632533 8.477430 35 H 6.201687 4.737544 7.149390 5.917426 7.029260 36 H 7.666848 6.402977 8.731514 7.639923 8.721927 37 H 6.497193 5.641516 7.608454 6.887996 7.781170 38 H 6.926355 5.151293 7.762812 6.223352 7.459315 39 H 8.772870 6.957405 9.651410 8.028817 9.322658 40 H 11.143025 10.193597 12.371250 11.519813 12.545819 41 H 11.188283 9.440389 12.115177 10.514598 11.810771 42 H 9.238913 8.418586 10.348271 9.620602 10.523044 43 H 2.934102 4.300160 4.263572 5.301775 5.288127 44 H 9.792684 8.146992 10.498780 8.976946 10.127258 45 H 1.084553 3.401272 2.132556 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148369 3.395534 47 H 2.147884 3.872024 1.084054 3.405646 2.155747 48 H 3.870976 2.148097 3.405602 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794503 0.000000 33 H 8.238727 3.322202 0.000000 34 H 9.841034 2.599018 1.779351 0.000000 35 H 8.278137 3.058740 4.261123 4.720132 0.000000 36 H 10.008261 2.496804 4.737955 4.537813 1.776506 37 H 9.099683 2.478574 4.893225 4.857086 1.774728 38 H 8.624288 4.034606 2.557298 3.475645 3.466689 39 H 10.472434 4.285713 4.507764 4.622785 3.501476 40 H 13.904333 4.514562 6.141128 4.681952 6.487672 41 H 12.955634 5.777861 6.575290 6.168815 5.545176 42 H 11.801596 4.751525 3.639213 2.544055 6.733967 43 H 6.629024 5.160646 4.661191 5.263400 5.932406 44 H 11.108869 6.907174 4.771607 5.186598 7.116729 45 H 4.584773 6.835421 5.987014 7.042466 6.638832 46 H 4.601057 5.573717 4.243898 5.789900 3.927053 47 H 2.673484 8.952189 7.713080 9.051044 8.152386 48 H 2.675298 8.048723 6.475271 8.136760 6.159140 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969474 4.807585 0.000000 39 H 3.114207 4.662205 2.413477 0.000000 40 H 5.007787 6.207901 6.026125 4.947820 0.000000 41 H 4.500215 6.268649 4.752599 2.497631 4.296163 42 H 6.248650 7.041130 4.525502 5.267122 4.289661 43 H 6.833328 5.630704 6.634494 8.310796 9.344195 44 H 7.180129 8.307856 3.719391 4.592588 6.800069 45 H 7.953052 6.665686 7.481924 9.286308 11.196329 46 H 5.601863 5.076269 4.192825 5.928582 9.423356 47 H 9.703364 8.498807 8.809620 10.713115 13.283108 48 H 7.904873 7.330844 6.277396 7.993172 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055484 0.000000 43 H 10.456073 7.579709 0.000000 44 H 5.570294 4.163439 9.350217 0.000000 45 H 11.633138 9.333807 2.299883 10.316093 0.000000 46 H 8.415271 7.800403 4.763199 7.314311 4.292755 47 H 13.169173 11.201681 4.722883 11.469485 2.457480 48 H 10.449403 9.983002 6.317878 8.884014 4.955321 46 47 48 46 H 0.000000 47 H 4.955596 0.000000 48 H 2.482008 4.299614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833014 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6415242380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5993532160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3061 376. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000037 -0.000002463 -0.000001628 2 9 -0.000000164 -0.000001131 -0.000000574 3 9 -0.000000006 0.000000896 -0.000000183 4 8 0.000000140 0.000000327 -0.000000012 5 7 -0.000000052 -0.000000625 0.000001719 6 7 0.000000449 -0.000000601 -0.000000703 7 7 0.000000835 0.000000953 0.000002416 8 7 0.000000957 0.000000485 0.000003435 9 7 0.000000024 0.000001302 0.000000324 10 6 0.000000128 -0.000000055 0.000000284 11 6 -0.000000392 0.000000100 -0.000000792 12 6 0.000000003 -0.000000538 0.000000652 13 6 -0.000000130 0.000000189 -0.000000812 14 6 0.000000048 0.000000245 -0.000002161 15 6 -0.000000053 -0.000000129 -0.000000505 16 6 -0.000000207 -0.000000704 0.000000462 17 6 -0.000000296 0.000001335 -0.000000057 18 6 -0.000000437 -0.000000949 -0.000001012 19 6 0.000000397 -0.000000134 -0.000000109 20 6 -0.000000154 0.000001457 0.000000108 21 6 -0.000000182 -0.000001461 0.000001544 22 6 0.000000417 -0.000001318 -0.000000649 23 6 -0.000000036 0.000000972 -0.000000662 24 6 0.000000173 -0.000000459 -0.000000357 25 6 -0.000001533 -0.000000656 0.000002467 26 6 0.000000551 -0.000000809 -0.000000516 27 6 -0.000000024 0.000000814 -0.000000976 28 6 -0.000000284 -0.000000847 0.000000251 29 6 -0.000000276 0.000000841 0.000000233 30 6 0.000000190 0.000000786 -0.000000626 31 6 -0.000000510 0.000000597 0.000000307 32 1 0.000000368 -0.000000723 -0.000001367 33 1 0.000000004 -0.000000789 0.000000914 34 1 0.000000014 -0.000001368 0.000000502 35 1 -0.000000043 0.000001215 -0.000001476 36 1 0.000000055 0.000000974 -0.000001666 37 1 -0.000000112 0.000000483 -0.000002347 38 1 -0.000000191 0.000001105 0.000000949 39 1 0.000000005 0.000001726 0.000000319 40 1 -0.000000015 -0.000000765 -0.000000423 41 1 -0.000000191 0.000002131 0.000000066 42 1 0.000000031 -0.000001315 0.000001721 43 1 0.000000240 -0.000002161 -0.000001057 44 1 0.000000048 0.000000770 0.000003317 45 1 0.000000099 -0.000001517 -0.000001067 46 1 0.000000143 0.000000945 0.000000038 47 1 0.000000127 -0.000000867 -0.000000524 48 1 -0.000000194 0.000001734 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000000974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001092 RMS 0.000000201 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= 4.82D-11 DEPred=-3.58D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00217 0.00259 0.00314 0.00420 0.00599 Eigenvalues --- 0.00780 0.01039 0.01197 0.01419 0.01526 Eigenvalues --- 0.01713 0.01830 0.01880 0.02076 0.02102 Eigenvalues --- 0.02147 0.02162 0.02172 0.02178 0.02193 Eigenvalues --- 0.02211 0.02215 0.02224 0.02234 0.02248 Eigenvalues --- 0.02273 0.02285 0.02292 0.02307 0.02447 Eigenvalues --- 0.02487 0.02528 0.02875 0.03274 0.03798 Eigenvalues --- 0.04929 0.05021 0.05091 0.05553 0.05632 Eigenvalues --- 0.05668 0.05703 0.06392 0.06513 0.06825 Eigenvalues --- 0.08037 0.08145 0.08325 0.09327 0.12488 Eigenvalues --- 0.13571 0.15143 0.15377 0.15906 0.15944 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16024 0.16051 0.16136 0.16443 0.17195 Eigenvalues --- 0.17555 0.19436 0.19792 0.21989 0.22163 Eigenvalues --- 0.22692 0.22957 0.23110 0.23671 0.24084 Eigenvalues --- 0.24381 0.24485 0.24734 0.24854 0.25003 Eigenvalues --- 0.25184 0.25410 0.25902 0.26480 0.27429 Eigenvalues --- 0.28293 0.28949 0.29765 0.30520 0.31214 Eigenvalues --- 0.32399 0.32607 0.32968 0.33723 0.34515 Eigenvalues --- 0.34555 0.34647 0.34831 0.34897 0.35113 Eigenvalues --- 0.35408 0.35488 0.35495 0.35564 0.35634 Eigenvalues --- 0.35706 0.35818 0.35960 0.36076 0.36236 Eigenvalues --- 0.36632 0.39717 0.40791 0.41998 0.42566 Eigenvalues --- 0.43072 0.43427 0.44533 0.45926 0.46206 Eigenvalues --- 0.46658 0.46828 0.47093 0.47691 0.47811 Eigenvalues --- 0.47987 0.49461 0.50024 0.50593 0.52282 Eigenvalues --- 0.52822 0.53569 0.54622 0.56118 0.60700 Eigenvalues --- 0.63661 0.64976 1.27692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.74815192D-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= 2.17106365D-03 Quartic linear search produced a step of -0.76488. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 -0.00000 0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89516 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 -0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 -0.00000 1.90842 A27 2.14664 0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 -0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21337 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 0.00000 -0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 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-3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.470404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716850 2.594896 2 9 0 -3.549013 -0.961899 1.776657 3 9 0 -6.994111 -0.947365 -1.385870 4 8 0 -0.814750 0.224933 -1.275974 5 7 0 -2.101911 2.015403 0.698686 6 7 0 1.550928 -1.060915 0.252291 7 7 0 -1.836213 2.723534 -0.423186 8 7 0 -3.642091 3.569144 0.631617 9 7 0 8.616253 1.014736 -1.665551 10 6 0 -1.510496 -0.227558 -0.142386 11 6 0 -0.881036 -1.589884 0.279216 12 6 0 -1.350837 0.812436 0.994247 13 6 0 -2.997673 -0.432035 -0.467447 14 6 0 -0.814492 -2.562921 -0.902293 15 6 0 0.484313 -1.420829 0.894332 16 6 0 -3.942819 -0.785190 0.493550 17 6 0 -3.470375 -0.263534 -1.768788 18 6 0 2.651575 -0.990964 1.079625 19 6 0 -5.287140 -0.963917 0.218979 20 6 0 -4.810640 -0.433411 -2.097503 21 6 0 -3.185544 2.525995 1.302956 22 6 0 2.407046 -1.309663 2.386696 23 6 0 -5.697943 -0.780534 -1.092149 24 6 0 3.945298 -0.575422 0.504096 25 6 0 -2.786463 3.642802 -0.416286 26 6 0 5.143789 -0.717354 1.213523 27 6 0 3.978008 -0.023386 -0.781867 28 6 0 6.346649 -0.308191 0.660819 29 6 0 5.176111 0.387193 -1.344907 30 6 0 6.366446 0.247970 -0.623229 31 6 0 7.610796 0.671962 -1.200511 32 1 0 -1.537708 -2.008209 1.047571 33 1 0 -0.294340 1.072316 1.085265 34 1 0 -1.710230 0.424350 1.946359 35 1 0 -0.148916 -2.172579 -1.672747 36 1 0 -1.807659 -2.710407 -1.333207 37 1 0 -0.435144 -3.531221 -0.567383 38 1 0 -0.997100 1.175217 -1.371436 39 1 0 -2.754332 0.001196 -2.537040 40 1 0 -5.985198 -1.234286 1.000758 41 1 0 -5.166150 -0.300252 -3.111876 42 1 0 -3.593488 2.113636 2.214434 43 1 0 3.090652 -1.315269 3.222512 44 1 0 -2.856911 4.391246 -1.192056 45 1 0 5.146230 -1.162905 2.202327 46 1 0 3.049903 0.079705 -1.331663 47 1 0 7.271344 -0.422548 1.214926 48 1 0 5.194725 0.816542 -2.340211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605395 4.266535 6.290538 0.000000 5 N 5.066714 3.481444 6.087445 2.960041 0.000000 6 N 2.560455 5.323805 8.701389 3.096035 4.796481 7 N 5.960369 4.621192 6.403606 2.830837 1.353013 8 N 7.148879 4.674412 5.975378 4.776662 2.188781 9 N 9.351762 12.796468 15.735677 9.472032 11.021343 10 C 3.851071 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123266 6.368283 2.390935 3.829436 12 C 3.658191 2.931281 6.372472 2.405504 1.448654 13 C 5.009057 2.370808 4.132866 2.418776 2.855207 14 C 3.924394 4.149415 6.405588 2.812787 5.018130 15 C 1.746808 4.154134 7.832644 3.017669 4.305173 16 C 5.227559 1.353762 3.587325 3.733147 3.357729 17 C 6.243754 3.614426 3.609843 2.744779 3.626937 18 C 2.535818 6.239711 9.955894 4.363790 5.637285 19 C 6.533467 2.333978 2.342982 4.863180 4.387728 20 C 7.389968 4.108542 2.353320 4.132247 4.599193 21 C 5.931029 3.538631 5.813708 4.191232 1.341681 22 C 1.716823 5.997310 10.136335 5.113718 5.851165 23 C 7.488394 3.588988 1.339462 4.989021 4.894466 24 C 3.983694 7.611404 11.107699 5.144635 6.581715 25 C 7.093350 5.156913 6.301906 4.038383 2.088110 26 C 4.710919 8.714456 12.415248 6.526078 7.761004 27 C 4.967477 8.005179 11.027509 4.824555 6.581345 28 C 6.084588 9.979807 13.511971 7.437810 8.762345 29 C 6.286458 9.364401 12.243245 5.993455 7.732849 30 C 6.762838 10.273245 13.435585 7.210838 8.751248 31 C 8.194579 11.665092 14.695574 8.437734 9.987415 32 H 2.779035 2.381529 6.067896 3.302795 4.077928 33 H 3.339730 3.899865 7.421088 2.562095 2.075130 34 H 3.327037 2.309027 6.395682 3.350385 2.059502 35 H 4.385496 4.992473 6.959895 2.519689 5.193946 36 H 4.792735 3.969993 5.478173 3.099253 5.152519 37 H 3.834302 4.668203 7.096920 3.841211 5.928413 38 H 5.211150 4.581486 6.361580 0.972319 2.492373 39 H 6.448613 4.490774 4.494517 2.324290 3.866860 40 H 6.940275 2.571227 2.606957 5.834926 5.072637 41 H 8.342752 5.191402 2.596015 4.751951 5.410379 42 H 5.805417 3.106854 5.822040 4.844742 2.128836 43 H 2.454235 6.804449 11.093917 6.153110 6.665267 44 H 8.042134 6.160228 6.756829 4.640649 3.128827 45 H 4.446119 8.707976 12.661338 7.039741 8.055937 46 H 4.891285 7.368330 10.096536 3.867782 5.866041 47 H 6.788082 10.848344 14.510093 8.485796 9.698867 48 H 7.106961 9.826719 12.352727 6.131589 7.994564 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967695 2.255850 0.000000 9 N 7.609551 10.663842 12.730632 0.000000 10 C 3.197276 2.982262 4.422411 10.315735 0.000000 11 C 2.488973 4.473400 5.862011 10.038161 1.558814 12 C 3.532730 2.428375 3.602885 10.317865 1.548874 13 C 4.647934 3.362821 4.199125 11.764858 1.535959 14 C 3.030562 5.405559 6.924624 10.115392 2.552607 15 C 1.295926 4.929142 6.480436 8.866422 2.545180 16 C 5.505951 4.193965 4.366890 12.869801 2.575183 17 C 5.471203 3.661107 4.525577 12.154473 2.547077 18 C 1.378694 6.016326 7.784954 6.865582 4.404422 19 C 6.838838 5.091029 4.839948 14.169364 3.864693 20 C 6.810642 4.649393 4.983378 13.511668 3.841329 21 C 6.033572 2.199837 1.321851 12.262886 3.532259 22 C 2.313114 6.493640 7.967127 7.770315 4.786893 23 C 7.377822 5.257277 5.110538 14.437728 4.329266 24 C 2.456036 6.720776 8.646511 5.390158 5.504965 25 C 6.433111 1.322148 1.354853 11.768150 4.084458 26 C 3.735057 7.952293 9.793077 4.831895 6.808664 27 C 2.834901 6.440449 8.542254 4.834451 5.529403 28 C 4.871593 8.793501 10.714919 3.509023 7.898504 29 C 4.217821 7.448540 9.580822 3.511581 6.821635 30 C 5.066451 8.570417 10.619588 2.595381 7.905919 31 C 6.468037 9.698411 11.763410 1.159612 9.226415 32 H 3.327087 4.964033 5.975643 10.936277 2.141835 33 H 2.941010 2.716490 4.200878 9.325716 2.162368 34 H 3.963715 3.304068 3.917953 10.955853 2.197211 35 H 2.798400 5.327317 7.104910 9.326695 2.824715 36 H 4.063833 5.509689 6.830698 11.074524 2.769639 37 H 3.273952 6.411377 7.882721 10.188204 3.500171 38 H 3.758886 2.000144 4.091343 9.619190 1.934404 39 H 5.238675 3.566854 4.853737 11.448885 2.708104 40 H 7.575187 5.908133 5.357178 15.012318 4.726863 41 H 7.550852 5.240307 5.595420 13.920334 4.710303 42 H 6.355533 3.227543 2.150854 12.858447 3.921052 43 H 3.355244 7.340099 8.712064 7.736560 5.803122 44 H 7.158299 2.101011 2.148986 11.969065 4.924224 45 H 4.091361 8.411435 10.104157 5.634152 7.119308 46 H 2.461067 5.629325 7.798297 5.654204 4.722927 47 H 5.835866 9.773886 11.635159 3.488799 8.888253 48 H 4.850068 7.532974 9.721003 3.493037 7.133062 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908652 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173009 3.085690 1.393390 3.859422 4.490452 17 C 3.557836 3.644792 1.394750 3.618246 4.906230 18 C 3.671335 4.390767 5.883862 4.290999 2.217238 19 C 4.450755 4.387591 2.448620 4.880435 5.828768 20 C 4.735822 4.804299 2.438019 4.683218 6.161379 21 C 4.826931 2.529375 3.452472 6.031756 5.404835 22 C 3.915543 4.534744 6.174735 4.771417 2.436475 23 C 5.073291 5.078182 2.793414 5.202022 6.525057 24 C 4.936922 5.496857 7.012082 5.346371 3.584050 25 C 5.612074 3.472981 4.080628 6.529615 6.168959 26 C 6.158958 6.675965 8.318081 6.586647 4.723080 27 C 5.214414 5.678887 6.994710 5.425108 4.119271 28 C 7.350360 7.785773 9.413005 7.668707 5.971555 29 C 6.575382 6.946475 8.261466 6.692265 5.504190 30 C 7.531143 7.905144 9.390069 7.716532 6.299791 31 C 8.911608 9.227544 10.690922 9.029889 7.717183 32 H 1.093884 2.827331 2.628897 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175632 2.618879 34 H 2.743003 1.089171 2.866594 4.223856 3.054090 35 H 2.164646 4.179447 3.549318 1.090393 2.748819 36 H 2.171201 4.246899 2.712315 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726861 38 H 3.222407 2.419338 2.720799 3.771885 3.750699 39 H 3.737924 3.885601 2.128408 3.606948 4.928011 40 H 5.167160 5.066203 3.424111 5.667722 6.473074 41 H 5.614700 5.714449 3.422377 5.379484 7.016632 42 H 4.981819 2.865566 3.745387 6.269529 5.555499 43 H 4.951031 5.405471 7.173814 5.815566 3.496365 44 H 6.468588 4.456014 4.879437 7.253680 7.021182 45 H 6.341025 6.897340 8.601454 6.865051 4.848798 46 H 4.564509 5.031229 6.130410 4.701211 3.713343 47 H 8.288518 8.712972 10.405921 8.628127 6.867543 48 H 7.040395 7.345951 8.495974 7.042661 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791235 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129554 2.423753 0.000000 21 C 3.491784 4.159112 6.818419 4.215591 4.791884 22 C 6.646794 7.273686 1.367406 8.001190 8.542298 23 C 2.365359 2.384782 8.629909 1.386161 1.385113 24 C 7.890913 7.762440 1.475678 9.245006 9.135367 25 C 4.666056 4.190042 7.299438 5.280039 4.851731 26 C 9.115340 9.127100 2.510762 10.481136 10.494483 27 C 8.058941 7.517319 2.482092 9.366390 8.896030 28 C 10.301877 10.113305 3.780892 11.660628 11.493873 29 C 9.375996 8.681293 3.761776 10.665406 10.048631 30 C 10.420920 9.916501 4.270238 11.746662 11.294468 31 C 11.767717 11.135100 5.705981 13.078525 12.502740 32 H 2.754501 3.835488 4.311137 3.979366 4.804536 33 H 4.136648 4.474070 3.596606 5.461204 5.726621 34 H 2.925422 4.168166 4.666871 4.207780 5.167312 35 H 4.583819 3.832201 4.100551 5.607213 4.993675 36 H 3.406232 2.990241 5.353785 4.191217 3.845355 37 H 4.579307 4.618850 4.323584 5.545384 5.575182 38 H 3.999829 2.888768 4.900293 5.050719 4.202136 39 H 3.348938 1.083057 6.579398 3.865514 2.147202 40 H 2.151803 3.864851 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897336 3.398482 1.083084 42 H 3.389199 4.640275 7.065914 4.040004 5.153806 43 H 7.562932 8.310614 2.211318 8.906855 9.566120 44 H 5.551212 4.730320 8.029454 6.047710 5.283389 45 H 9.255993 9.530188 2.741045 10.622075 10.870140 46 H 7.278573 6.543922 2.668203 8.544000 7.914413 47 H 11.243192 11.149546 4.656573 12.609541 12.527835 48 H 9.700024 8.750831 4.629251 10.935675 10.086060 21 22 23 24 25 21 C 0.000000 22 C 6.867593 0.000000 23 C 4.793935 8.835903 0.000000 24 C 7.817024 2.539588 9.776613 0.000000 25 C 2.088616 7.704295 5.338483 7.997320 0.000000 26 C 8.938966 3.035939 11.084371 1.399933 9.195441 27 C 7.884307 3.763272 9.710487 1.399827 7.702769 28 C 9.965322 4.416114 12.180648 2.421252 10.009208 29 C 9.027898 4.946909 10.939494 2.420815 8.652394 30 C 10.007003 5.211786 12.117226 2.794780 9.764398 31 C 11.236803 6.623738 13.388205 4.230548 10.841767 32 H 4.831107 4.224015 4.836646 5.693118 5.969605 33 H 3.243398 3.829496 6.113355 4.585557 3.882361 34 H 2.647155 4.489172 5.156174 5.921542 4.135070 35 H 6.336602 4.874079 5.750354 4.904299 6.507996 36 H 6.022278 5.793402 4.349348 6.405494 6.493232 37 H 6.910336 4.662613 5.961435 5.391947 7.551035 38 H 3.710292 5.646804 5.099107 5.568631 3.194230 39 H 4.615856 7.252679 3.371002 7.380111 4.214253 40 H 4.697776 8.506249 2.160709 9.964714 6.002158 41 H 5.603679 9.413103 2.143075 9.806602 5.336364 42 H 1.080393 6.910504 4.872211 8.184716 3.148067 43 H 7.604647 1.079786 9.805184 2.944075 8.506692 44 H 3.132450 8.545003 5.901589 8.591552 1.080254 45 H 9.156162 2.749301 11.340011 2.161333 9.637405 46 H 7.197663 4.021170 8.793304 2.144979 6.899040 47 H 10.864998 5.081477 13.177752 3.404590 10.970297 48 H 9.296440 5.885198 11.079644 3.404221 8.682661 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140804 8.074820 7.519127 8.387941 33 H 5.726484 4.789541 6.796226 6.025029 6.925646 34 H 6.986997 6.324534 8.191614 7.632530 8.477417 35 H 6.201691 4.737531 7.149394 5.917418 7.029260 36 H 7.666859 6.402968 8.731524 7.639916 8.721929 37 H 6.497229 5.641526 7.608490 6.888012 7.781197 38 H 6.926353 5.151304 7.762809 6.223361 7.459317 39 H 8.772877 6.957416 9.651418 8.028830 9.322669 40 H 11.143018 10.193601 12.371243 11.519816 12.545817 41 H 11.188293 9.440403 12.115190 10.514615 11.810786 42 H 9.238850 8.418565 10.348202 9.620571 10.522991 43 H 2.934095 4.300164 4.263566 5.301777 5.288125 44 H 9.792640 8.146984 10.498732 8.976929 10.127222 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238704 3.322201 0.000000 34 H 9.841018 2.599024 1.779351 0.000000 35 H 8.278138 3.058740 4.261118 4.720135 0.000000 36 H 10.008263 2.496810 4.737947 4.537814 1.776506 37 H 9.099712 2.478566 4.893223 4.857087 1.774729 38 H 8.624289 4.034607 2.557311 3.475647 3.466691 39 H 10.472446 4.285711 4.507766 4.622778 3.501499 40 H 13.904331 4.514567 6.141125 4.681942 6.487696 41 H 12.955650 5.777864 6.575292 6.168806 5.545208 42 H 11.801537 4.751569 3.639196 2.544054 6.734010 43 H 6.629022 5.160644 4.661177 5.263394 5.932398 44 H 11.108827 6.907188 4.771608 5.186596 7.116748 45 H 4.584772 6.835423 5.986973 7.042439 6.638841 46 H 4.601056 5.573716 4.243911 5.789912 3.927031 47 H 2.673485 8.952191 7.713042 9.051017 8.152394 48 H 2.675298 8.048722 6.475271 8.136763 6.159128 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807583 0.000000 39 H 3.114193 4.662204 2.413467 0.000000 40 H 5.007810 6.207904 6.026121 4.947820 0.000000 41 H 4.500219 6.268654 4.752590 2.497633 4.296163 42 H 6.248707 7.041169 4.525519 5.267171 4.289740 43 H 6.833333 5.630719 6.634501 8.310798 9.344186 44 H 7.180134 8.307867 3.719397 4.592607 6.800089 45 H 7.953070 6.665730 7.481918 9.286313 11.196318 46 H 5.601842 5.076265 4.192847 5.928596 9.423365 47 H 9.703380 8.498850 8.809614 10.713123 13.283098 48 H 7.904859 7.330852 6.277409 7.993187 11.847305 41 42 43 44 45 41 H 0.000000 42 H 6.055551 0.000000 43 H 10.456075 7.579667 0.000000 44 H 5.570318 4.163438 9.350200 0.000000 45 H 11.633146 9.333731 2.299868 10.316040 0.000000 46 H 8.415287 7.800406 4.763206 7.314324 4.292756 47 H 13.169185 11.201600 4.722874 11.469426 2.457479 48 H 10.449422 9.982982 6.317882 8.884009 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6402399091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5980690307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 -0.000002 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2340 1725. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 -0.000002066 -0.000001097 2 9 0.000000093 -0.000001232 -0.000000388 3 9 0.000000193 0.000000955 -0.000000183 4 8 -0.000000158 0.000000697 0.000000229 5 7 0.000000429 -0.000000665 0.000001953 6 7 0.000000288 -0.000000372 -0.000001020 7 7 0.000000536 0.000000887 0.000002013 8 7 0.000000345 -0.000000639 0.000002911 9 7 0.000000138 0.000001277 0.000000272 10 6 0.000000109 0.000000067 -0.000000280 11 6 -0.000000044 -0.000000384 -0.000001054 12 6 -0.000000047 -0.000000824 0.000000828 13 6 0.000000150 0.000000335 -0.000000090 14 6 -0.000000042 0.000000643 -0.000001661 15 6 -0.000000196 -0.000000420 -0.000000846 16 6 -0.000000178 -0.000000484 -0.000000186 17 6 -0.000000238 0.000001234 -0.000000126 18 6 0.000000075 -0.000000845 -0.000000612 19 6 0.000000207 -0.000000174 -0.000000146 20 6 0.000000065 0.000001473 0.000000039 21 6 -0.000000801 -0.000000440 0.000001784 22 6 0.000000037 -0.000001514 -0.000001042 23 6 -0.000000477 0.000000741 -0.000000432 24 6 -0.000000032 -0.000000354 -0.000000521 25 6 -0.000000663 -0.000000045 0.000002756 26 6 0.000000033 -0.000001011 -0.000000628 27 6 0.000000008 0.000000650 -0.000000184 28 6 0.000000208 -0.000000479 -0.000000502 29 6 -0.000000126 0.000001040 0.000000061 30 6 0.000000091 0.000000496 -0.000000157 31 6 -0.000000496 0.000000672 0.000000338 32 1 0.000000019 -0.000000675 -0.000001296 33 1 0.000000120 -0.000000781 0.000000766 34 1 0.000000107 -0.000001364 0.000000587 35 1 -0.000000079 0.000001221 -0.000001503 36 1 -0.000000040 0.000000913 -0.000001723 37 1 0.000000002 0.000000409 -0.000002383 38 1 -0.000000054 0.000000982 0.000000961 39 1 -0.000000103 0.000001737 0.000000207 40 1 0.000000002 -0.000000722 -0.000000502 41 1 -0.000000155 0.000002144 0.000000128 42 1 0.000000238 -0.000001685 0.000001705 43 1 0.000000143 -0.000002284 -0.000001047 44 1 -0.000000000 0.000000721 0.000003343 45 1 0.000000119 -0.000001608 -0.000001097 46 1 -0.000000062 0.000000994 0.000000021 47 1 0.000000053 -0.000000929 -0.000000639 48 1 -0.000000136 0.000001707 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000000937 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 0.000000148 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 19 28 DE= -1.82D-12 DEPred=-2.47D-11 R= 7.36D-02 Trust test= 7.36D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00087 0.00310 0.00339 0.00432 0.00596 Eigenvalues --- 0.00834 0.01058 0.01233 0.01504 0.01591 Eigenvalues --- 0.01735 0.01822 0.01925 0.02082 0.02102 Eigenvalues --- 0.02150 0.02163 0.02170 0.02187 0.02201 Eigenvalues --- 0.02212 0.02213 0.02224 0.02253 0.02254 Eigenvalues --- 0.02276 0.02287 0.02299 0.02325 0.02444 Eigenvalues --- 0.02508 0.02523 0.02877 0.03093 0.03849 Eigenvalues --- 0.04732 0.04983 0.05088 0.05593 0.05633 Eigenvalues --- 0.05692 0.05815 0.06450 0.06657 0.06753 Eigenvalues --- 0.08137 0.08186 0.08363 0.09366 0.12380 Eigenvalues --- 0.14368 0.14634 0.15526 0.15942 0.15994 Eigenvalues --- 0.16000 0.16000 0.16007 0.16008 0.16014 Eigenvalues --- 0.16030 0.16059 0.16134 0.16413 0.17313 Eigenvalues --- 0.17470 0.19169 0.20951 0.21963 0.22383 Eigenvalues --- 0.22746 0.23102 0.23448 0.23831 0.24059 Eigenvalues --- 0.24391 0.24614 0.24796 0.24970 0.25046 Eigenvalues --- 0.25192 0.25418 0.25908 0.26649 0.27609 Eigenvalues --- 0.28414 0.28894 0.29800 0.30522 0.31477 Eigenvalues --- 0.32265 0.32666 0.33526 0.33885 0.34516 Eigenvalues --- 0.34589 0.34630 0.34833 0.34952 0.35151 Eigenvalues --- 0.35449 0.35485 0.35495 0.35574 0.35635 Eigenvalues --- 0.35701 0.35856 0.35996 0.36068 0.36361 Eigenvalues --- 0.36495 0.40355 0.40800 0.42014 0.42655 Eigenvalues --- 0.43162 0.43466 0.44793 0.45853 0.46469 Eigenvalues --- 0.46673 0.46926 0.47539 0.47707 0.47874 Eigenvalues --- 0.48214 0.49753 0.50252 0.51429 0.52327 Eigenvalues --- 0.52798 0.53552 0.55043 0.55974 0.60948 Eigenvalues --- 0.63540 0.65273 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.32775368D-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: 0.36990 0.63010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 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3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.656243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716851 2.594900 2 9 0 -3.549015 -0.961875 1.776665 3 9 0 -6.994109 -0.947368 -1.385866 4 8 0 -0.814750 0.224929 -1.275975 5 7 0 -2.101908 2.015409 0.698681 6 7 0 1.550930 -1.060918 0.252293 7 7 0 -1.836207 2.723541 -0.423190 8 7 0 -3.642106 3.569131 0.631592 9 7 0 8.616254 1.014744 -1.665545 10 6 0 -1.510495 -0.227556 -0.142384 11 6 0 -0.881036 -1.589881 0.279223 12 6 0 -1.350832 0.812443 0.994244 13 6 0 -2.997672 -0.432034 -0.467443 14 6 0 -0.814494 -2.562922 -0.902284 15 6 0 0.484314 -1.420826 0.894337 16 6 0 -3.942820 -0.785179 0.493556 17 6 0 -3.470372 -0.263545 -1.768786 18 6 0 2.651577 -0.990966 1.079626 19 6 0 -5.287141 -0.963907 0.218985 20 6 0 -4.810637 -0.433424 -2.097502 21 6 0 -3.185555 2.525989 1.302937 22 6 0 2.407049 -1.309660 2.386698 23 6 0 -5.697941 -0.780536 -1.092145 24 6 0 3.945299 -0.575425 0.504097 25 6 0 -2.786472 3.642792 -0.416306 26 6 0 5.143797 -0.717401 1.213505 27 6 0 3.978002 -0.023343 -0.781847 28 6 0 6.346656 -0.308235 0.660802 29 6 0 5.176106 0.387240 -1.344886 30 6 0 6.366446 0.247972 -0.623226 31 6 0 7.610797 0.671968 -1.200507 32 1 0 -1.537708 -2.008203 1.047579 33 1 0 -0.294335 1.072325 1.085256 34 1 0 -1.710221 0.424363 1.946361 35 1 0 -0.148926 -2.172577 -1.672743 36 1 0 -1.807662 -2.710416 -1.333191 37 1 0 -0.435137 -3.531218 -0.567374 38 1 0 -0.997098 1.175213 -1.371441 39 1 0 -2.754328 0.001176 -2.537041 40 1 0 -5.985200 -1.234266 1.000766 41 1 0 -5.166145 -0.300275 -3.111876 42 1 0 -3.593503 2.113627 2.214412 43 1 0 3.090656 -1.315261 3.222514 44 1 0 -2.856922 4.391233 -1.192079 45 1 0 5.146240 -1.162991 2.202291 46 1 0 3.049893 0.079781 -1.331629 47 1 0 7.271356 -0.422627 1.214894 48 1 0 5.194714 0.816624 -2.340174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605399 4.266535 6.290536 0.000000 5 N 5.066723 3.481435 6.087448 2.960043 0.000000 6 N 2.560455 5.323810 8.701388 3.096037 4.796485 7 N 5.960378 4.621186 6.403614 2.830843 1.353013 8 N 7.148890 4.674384 5.975352 4.776655 2.188781 9 N 9.351760 12.796468 15.735677 9.472032 11.021337 10 C 3.851075 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123273 6.368282 2.390935 3.829437 12 C 3.658199 2.931279 6.372475 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855208 14 C 3.924391 4.149425 6.405584 2.812785 5.018131 15 C 1.746808 4.154140 7.832643 3.017669 4.305175 16 C 5.227564 1.353762 3.587325 3.733146 3.357726 17 C 6.243754 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239715 9.955893 4.363791 5.637289 19 C 6.533471 2.333978 2.342982 4.863180 4.387726 20 C 7.389968 4.108542 2.353320 4.132245 4.599200 21 C 5.931040 3.538603 5.813687 4.191226 1.341681 22 C 1.716823 5.997316 10.136335 5.113719 5.851169 23 C 7.488396 3.588989 1.339461 4.989019 4.894469 24 C 3.983694 7.611407 11.107698 5.144636 6.581716 25 C 7.093360 5.156894 6.301891 4.038379 2.088110 26 C 4.710918 8.714464 12.415248 6.526083 7.761026 27 C 4.967475 8.005174 11.027506 4.824549 6.581320 28 C 6.084587 9.979814 13.511971 7.437815 8.762361 29 C 6.286456 9.364396 12.243243 5.993450 7.732825 30 C 6.762837 10.273246 13.435584 7.210838 8.751245 31 C 8.194577 11.665093 14.695574 8.437735 9.987411 32 H 2.779035 2.381539 6.067895 3.302794 4.077929 33 H 3.339743 3.899866 7.421090 2.562093 2.075130 34 H 3.327042 2.309029 6.395690 3.350386 2.059502 35 H 4.385499 4.992477 6.959883 2.519680 5.193941 36 H 4.792730 3.970001 5.478170 3.099259 5.152524 37 H 3.834294 4.668220 7.096924 3.841206 5.928414 38 H 5.211156 4.581484 6.361581 0.972319 2.492377 39 H 6.448611 4.490774 4.494517 2.324289 3.866870 40 H 6.940281 2.571228 2.606956 5.834925 5.072632 41 H 8.342751 5.191402 2.596015 4.751949 5.410387 42 H 5.805427 3.106817 5.822012 4.844734 2.128836 43 H 2.454236 6.804454 11.093918 6.153111 6.665269 44 H 8.042144 6.160211 6.756814 4.640645 3.128827 45 H 4.446119 8.707989 12.661337 7.039748 8.055974 46 H 4.891282 7.368319 10.096532 3.867768 5.865992 47 H 6.788082 10.848355 14.510093 8.485803 9.698895 48 H 7.106959 9.826710 12.352724 6.131581 7.994524 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967699 2.255850 0.000000 9 N 7.609552 10.663834 12.730637 0.000000 10 C 3.197277 2.982266 4.422401 10.315734 0.000000 11 C 2.488973 4.473404 5.862002 10.038162 1.558813 12 C 3.532732 2.428375 3.602885 10.317858 1.548875 13 C 4.647934 3.362827 4.199106 11.764858 1.535959 14 C 3.030560 5.405563 6.924611 10.115397 2.552606 15 C 1.295926 4.929145 6.480435 8.866422 2.545181 16 C 5.505953 4.193967 4.366863 12.869801 2.575183 17 C 5.471200 3.661121 4.525562 12.154473 2.547076 18 C 1.378694 6.016329 7.784963 6.865581 4.404423 19 C 6.838839 5.091031 4.839918 14.169364 3.864693 20 C 6.810639 4.649407 4.983359 13.511668 3.841328 21 C 6.033576 2.199837 1.321850 12.262888 3.532250 22 C 2.313115 6.493643 7.967137 7.770312 4.786894 23 C 7.377822 5.257285 5.110512 14.437728 4.329266 24 C 2.456036 6.720777 8.646520 5.390158 5.504965 25 C 6.433115 1.322148 1.354853 11.768152 4.084452 26 C 3.735053 7.952314 9.793113 4.831895 6.808669 27 C 2.834905 6.440421 8.542232 4.834452 5.529396 28 C 4.871591 8.793517 10.714951 3.509022 7.898508 29 C 4.217824 7.448513 9.580801 3.511581 6.821628 30 C 5.066451 8.570412 10.619594 2.595381 7.905918 31 C 6.468037 9.698404 11.763416 1.159612 9.226415 32 H 3.327087 4.964037 5.975633 10.936278 2.141835 33 H 2.941012 2.716485 4.200883 9.325707 2.162368 34 H 3.963714 3.304068 3.917953 10.955843 2.197212 35 H 2.798403 5.327314 7.104891 9.326706 2.824709 36 H 4.063834 5.509701 6.830685 11.074534 2.769643 37 H 3.273942 6.411380 7.882710 10.188200 3.500171 38 H 3.758888 2.000150 4.091339 9.619188 1.934404 39 H 5.238671 3.566873 4.853729 11.448885 2.708103 40 H 7.575190 5.908132 5.357145 15.012318 4.726864 41 H 7.550848 5.240323 5.595404 13.920333 4.710303 42 H 6.355535 3.227543 2.150854 12.858451 3.921039 43 H 3.355244 7.340099 8.712075 7.736554 5.803122 44 H 7.158303 2.101011 2.148986 11.969068 4.924219 45 H 4.091353 8.411471 10.104212 5.634153 7.119316 46 H 2.461076 5.629271 7.798247 5.654204 4.722912 47 H 5.835863 9.773914 11.635206 3.488798 8.888260 48 H 4.850074 7.532928 9.720961 3.493037 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173012 3.085690 1.393390 3.859425 4.490455 17 C 3.557832 3.644796 1.394750 3.618238 4.906227 18 C 3.671335 4.390769 5.883862 4.290997 2.217237 19 C 4.450756 4.387593 2.448620 4.880437 5.828770 20 C 4.735818 4.804303 2.438019 4.683210 6.161376 21 C 4.826922 2.529375 3.452455 6.031744 5.404834 22 C 3.915544 4.534746 6.174735 4.771416 2.436475 23 C 5.073289 5.078185 2.793414 5.202019 6.525056 24 C 4.936922 5.496856 7.012082 5.346371 3.584050 25 C 5.612069 3.472980 4.080616 6.529607 6.168959 26 C 6.158954 6.675979 8.318084 6.586633 4.723077 27 C 5.214419 5.678865 6.994705 5.425125 4.119273 28 C 7.350357 7.785783 9.413008 7.668697 5.971554 29 C 6.575386 6.946455 8.261462 6.692282 5.504192 30 C 7.531143 7.905139 9.390068 7.716534 6.299791 31 C 8.911609 9.227538 10.690921 9.029893 7.717183 32 H 1.093884 2.827333 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618882 34 H 2.743005 1.089171 2.866599 4.223858 3.054089 35 H 2.164646 4.179444 3.549309 1.090393 2.748822 36 H 2.171201 4.246903 2.712318 1.092620 3.446459 37 H 2.164334 4.705799 4.022625 1.092554 2.726856 38 H 3.222407 2.419338 2.720800 3.771883 3.750700 39 H 3.737918 3.885606 2.128408 3.606936 4.928006 40 H 5.167163 5.066204 3.424111 5.667726 6.473078 41 H 5.614695 5.714454 3.422377 5.379474 7.016628 42 H 4.981807 2.865565 3.745364 6.269513 5.555497 43 H 4.951032 5.405472 7.173814 5.815566 3.496365 44 H 6.468584 4.456013 4.879427 7.253672 7.021183 45 H 6.341016 6.897367 8.601458 6.865023 4.848792 46 H 4.564517 5.031189 6.130401 4.701245 3.713347 47 H 8.288514 8.712991 10.405925 8.628110 6.867540 48 H 7.040401 7.345920 8.495967 7.042687 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791233 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491759 4.159099 6.818427 4.215565 4.791868 22 C 6.646796 7.273685 1.367406 8.001193 8.542296 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762438 1.475678 9.245007 9.135365 25 C 4.666039 4.190035 7.299446 5.280020 4.851722 26 C 9.115345 9.127099 2.510761 10.481139 10.494482 27 C 8.058937 7.517315 2.482092 9.366386 8.896026 28 C 10.301881 10.113304 3.780892 11.660631 11.493871 29 C 9.375992 8.681289 3.761775 10.665402 10.048629 30 C 10.420920 9.916499 4.270237 11.746661 11.294466 31 C 11.767717 11.135099 5.705981 13.078525 12.502739 32 H 2.754504 3.835484 4.311137 3.979368 4.804532 33 H 4.136649 4.474071 3.596609 5.461206 5.726623 34 H 2.925428 4.168173 4.666869 4.207787 5.167320 35 H 4.583815 3.832184 4.100556 5.607207 4.993658 36 H 3.406235 2.990238 5.353784 4.191219 3.845350 37 H 4.579317 4.618845 4.323573 5.545394 5.575179 38 H 3.999829 2.888770 4.900294 5.050718 4.202137 39 H 3.348938 1.083056 6.579395 3.865514 2.147202 40 H 2.151803 3.864851 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389166 4.640256 7.065922 4.039970 5.153784 43 H 7.562935 8.310612 2.211318 8.906858 9.566119 44 H 5.551196 4.730314 8.029462 6.047692 5.283381 45 H 9.256000 9.530187 2.741043 10.622080 10.870137 46 H 7.278564 6.543916 2.668203 8.543993 7.914409 47 H 11.243198 11.149546 4.656573 12.609546 12.527834 48 H 9.700017 8.750827 4.629251 10.935670 10.086058 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793914 8.835904 0.000000 24 C 7.817032 2.539587 9.776612 0.000000 25 C 2.088616 7.704303 5.338468 7.997327 0.000000 26 C 8.938997 3.035941 11.084371 1.399933 9.195473 27 C 7.884286 3.763268 9.710484 1.399827 7.702745 28 C 9.965350 4.416115 12.180649 2.421252 10.009236 29 C 9.027878 4.946904 10.939491 2.420815 8.652371 30 C 10.007007 5.211783 12.117226 2.794779 9.764402 31 C 11.236807 6.623736 13.388204 4.230547 10.841770 32 H 4.831097 4.224016 4.836645 5.693118 5.969600 33 H 3.243405 3.829501 6.113356 4.585556 3.882363 34 H 2.647156 4.489170 5.156182 5.921538 4.135070 35 H 6.336585 4.874085 5.750343 4.904305 6.507981 36 H 6.022266 5.793400 4.349346 6.405496 6.493228 37 H 6.910327 4.662605 5.961438 5.391936 7.551028 38 H 3.710288 5.646806 5.099107 5.568632 3.194228 39 H 4.615850 7.252677 3.371002 7.380108 4.214252 40 H 4.697748 8.506253 2.160709 9.964716 6.002137 41 H 5.603667 9.413100 2.143075 9.806599 5.336358 42 H 1.080393 6.910513 4.872183 8.184724 3.148067 43 H 7.604656 1.079786 9.805185 2.944073 8.506700 44 H 3.132450 8.545011 5.901574 8.591560 1.080254 45 H 9.156212 2.749307 11.340011 2.161332 9.637455 46 H 7.197616 4.021163 8.793299 2.144979 6.898987 47 H 10.865039 5.081480 13.177754 3.404590 10.970340 48 H 9.296403 5.885192 11.079641 3.404220 8.682617 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140808 8.074817 7.519130 8.387941 33 H 5.726503 4.789512 6.796239 6.025002 6.925639 34 H 6.987007 6.324511 8.191620 7.632508 8.477408 35 H 6.201684 4.737557 7.149391 5.917442 7.029269 36 H 7.666847 6.402988 8.731517 7.639936 8.721936 37 H 6.497199 5.641540 7.608465 6.888024 7.781191 38 H 6.926364 5.151289 7.762818 6.223347 7.459315 39 H 8.772874 6.957412 9.651416 8.028827 9.322667 40 H 11.143023 10.193598 12.371248 11.519813 12.545818 41 H 11.188289 9.440400 12.115186 10.514613 11.810784 42 H 9.238881 8.418545 10.348230 9.620553 10.522996 43 H 2.934100 4.300156 4.263567 5.301768 5.288120 44 H 9.792674 8.146960 10.498762 8.976906 10.127227 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238696 3.322205 0.000000 34 H 9.841009 2.599028 1.779351 0.000000 35 H 8.278148 3.058740 4.261114 4.720133 0.000000 36 H 10.008271 2.496807 4.737950 4.537818 1.776506 37 H 9.099707 2.478570 4.893221 4.857090 1.774729 38 H 8.624286 4.034607 2.557308 3.475648 3.466681 39 H 10.472445 4.285705 4.507767 4.622785 3.501476 40 H 13.904332 4.514572 6.141127 4.681948 6.487694 41 H 12.955648 5.777858 6.575293 6.168814 5.545188 42 H 11.801541 4.751555 3.639204 2.544055 6.733991 43 H 6.629016 5.160645 4.661180 5.263391 5.932405 44 H 11.108831 6.907183 4.771609 5.186596 7.116733 45 H 4.584773 6.835415 5.987008 7.042461 6.638821 46 H 4.601056 5.573723 4.243859 5.789874 3.927075 47 H 2.673484 8.952187 7.713065 9.051031 8.152384 48 H 2.675298 8.048728 6.475231 8.136731 6.159163 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807579 0.000000 39 H 3.114188 4.662193 2.413472 0.000000 40 H 5.007813 6.207918 6.026120 4.947820 0.000000 41 H 4.500212 6.268646 4.752592 2.497633 4.296163 42 H 6.248688 7.041157 4.525515 5.267160 4.289702 43 H 6.833332 5.630713 6.634502 8.310795 9.344190 44 H 7.180131 8.307859 3.719395 4.592608 6.800068 45 H 7.953045 6.665682 7.481936 9.286309 11.196325 46 H 5.601879 5.076301 4.192814 5.928590 9.423359 47 H 9.703365 8.498814 8.809628 10.713121 13.283105 48 H 7.904892 7.330878 6.277385 7.993184 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456073 7.579678 0.000000 44 H 5.570313 4.163438 9.350208 0.000000 45 H 11.633140 9.333782 2.299884 10.316092 0.000000 46 H 8.415284 7.800362 4.763195 7.314270 4.292755 47 H 13.169182 11.201642 4.722879 11.469471 2.457480 48 H 10.449421 9.982947 6.317871 8.883963 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406131036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984421615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3122 592. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000004 -0.000001387 -0.000000983 2 9 0.000000181 -0.000001265 -0.000000507 3 9 0.000000026 0.000000959 -0.000000225 4 8 -0.000000108 0.000000993 0.000000265 5 7 0.000000261 -0.000000543 0.000001637 6 7 -0.000000189 0.000000118 -0.000000767 7 7 -0.000000414 -0.000000300 0.000001664 8 7 -0.000000656 -0.000000907 0.000002421 9 7 0.000000036 0.000001228 0.000000294 10 6 0.000000001 0.000000205 0.000000028 11 6 0.000000027 -0.000000381 -0.000000815 12 6 -0.000000011 -0.000000688 0.000000687 13 6 -0.000000006 0.000000268 0.000000032 14 6 -0.000000020 0.000000520 -0.000001799 15 6 0.000000272 -0.000001086 -0.000001207 16 6 -0.000000048 -0.000000318 -0.000000314 17 6 -0.000000247 0.000001211 -0.000000090 18 6 -0.000000037 -0.000000596 -0.000000783 19 6 0.000000116 -0.000000204 -0.000000311 20 6 0.000000007 0.000001515 0.000000010 21 6 0.000000235 -0.000000738 0.000002204 22 6 0.000000206 -0.000002142 -0.000000953 23 6 -0.000000198 0.000000694 -0.000000175 24 6 0.000000038 -0.000000309 -0.000000457 25 6 0.000000651 0.000000912 0.000003365 26 6 0.000000195 -0.000000872 -0.000000552 27 6 -0.000000009 0.000000566 -0.000000400 28 6 0.000000112 -0.000000481 -0.000000371 29 6 -0.000000061 0.000000955 0.000000032 30 6 0.000000054 0.000000503 -0.000000164 31 6 -0.000000393 0.000000738 0.000000302 32 1 0.000000004 -0.000000646 -0.000001275 33 1 0.000000016 -0.000000798 0.000000827 34 1 0.000000138 -0.000001445 0.000000442 35 1 -0.000000080 0.000001145 -0.000001457 36 1 -0.000000031 0.000000931 -0.000001741 37 1 -0.000000053 0.000000409 -0.000002373 38 1 -0.000000058 0.000000948 0.000001008 39 1 -0.000000087 0.000001791 0.000000231 40 1 0.000000043 -0.000000745 -0.000000486 41 1 -0.000000173 0.000002167 0.000000087 42 1 0.000000163 -0.000001572 0.000001717 43 1 0.000000198 -0.000002347 -0.000001023 44 1 -0.000000070 0.000000803 0.000003287 45 1 0.000000115 -0.000001515 -0.000001079 46 1 -0.000000032 0.000000925 -0.000000007 47 1 0.000000033 -0.000000847 -0.000000591 48 1 -0.000000143 0.000001627 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003365 RMS 0.000000932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000087 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 19 29 DE= -3.18D-12 DEPred=-8.66D-11 R= 3.68D-02 Trust test= 3.68D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00133 0.00310 0.00342 0.00452 0.00604 Eigenvalues --- 0.00815 0.01030 0.01247 0.01440 0.01505 Eigenvalues --- 0.01713 0.01809 0.01883 0.02026 0.02098 Eigenvalues --- 0.02121 0.02151 0.02163 0.02191 0.02196 Eigenvalues --- 0.02210 0.02212 0.02227 0.02243 0.02258 Eigenvalues --- 0.02273 0.02287 0.02294 0.02309 0.02402 Eigenvalues --- 0.02509 0.02583 0.02693 0.02864 0.03830 Eigenvalues --- 0.04686 0.04968 0.05094 0.05560 0.05633 Eigenvalues --- 0.05695 0.05786 0.06151 0.06422 0.06693 Eigenvalues --- 0.08103 0.08162 0.08357 0.09350 0.12496 Eigenvalues --- 0.13190 0.14857 0.15468 0.15934 0.15997 Eigenvalues --- 0.15999 0.16000 0.16005 0.16010 0.16020 Eigenvalues --- 0.16031 0.16060 0.16130 0.16511 0.17154 Eigenvalues --- 0.17557 0.18809 0.20777 0.21802 0.22067 Eigenvalues --- 0.22631 0.22889 0.23177 0.23944 0.24080 Eigenvalues --- 0.24400 0.24542 0.24782 0.24956 0.24977 Eigenvalues --- 0.25130 0.25424 0.25901 0.26668 0.27593 Eigenvalues --- 0.28250 0.28740 0.29591 0.30799 0.31376 Eigenvalues --- 0.31802 0.32623 0.33319 0.33827 0.34515 Eigenvalues --- 0.34577 0.34646 0.34825 0.34946 0.35082 Eigenvalues --- 0.35470 0.35489 0.35509 0.35584 0.35639 Eigenvalues --- 0.35680 0.35736 0.36009 0.36040 0.36308 Eigenvalues --- 0.36568 0.40219 0.40508 0.42036 0.42532 Eigenvalues --- 0.42939 0.43573 0.44241 0.45800 0.46291 Eigenvalues --- 0.46731 0.46807 0.47463 0.47718 0.47815 Eigenvalues --- 0.48036 0.49494 0.50126 0.50584 0.51927 Eigenvalues --- 0.52787 0.53420 0.54834 0.56094 0.60991 Eigenvalues --- 0.63176 0.65005 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.75287892D-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: 0.81087 0.18913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89516 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 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D79 0.00308 -0.00000 -0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 -0.00000 -0.00000 0.00000 -0.00000 -3.13673 D81 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 -0.00000 -0.00001 -0.00001 0.00401 D86 -3.12286 -0.00000 -0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 -0.00000 -0.00001 -0.00001 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93234 -0.00000 -0.00001 -0.00000 -0.00001 -2.93235 D90 0.21107 -0.00000 -0.00001 -0.00000 -0.00001 0.21106 D91 0.22478 -0.00000 -0.00001 -0.00000 -0.00001 0.22477 D92 -2.91500 -0.00000 -0.00001 -0.00000 -0.00001 -2.91501 D93 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02599 D103 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.704826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716847 2.594904 2 9 0 -3.549015 -0.961871 1.776663 3 9 0 -6.994103 -0.947370 -1.385875 4 8 0 -0.814746 0.224935 -1.275970 5 7 0 -2.101907 2.015409 0.698686 6 7 0 1.550928 -1.060914 0.252295 7 7 0 -1.836205 2.723544 -0.423183 8 7 0 -3.642119 3.569118 0.631587 9 7 0 8.616250 1.014740 -1.665553 10 6 0 -1.510492 -0.227552 -0.142381 11 6 0 -0.881037 -1.589879 0.279226 12 6 0 -1.350830 0.812445 0.994249 13 6 0 -2.997668 -0.432029 -0.467443 14 6 0 -0.814498 -2.562922 -0.902279 15 6 0 0.484313 -1.420826 0.894339 16 6 0 -3.942818 -0.785175 0.493553 17 6 0 -3.470366 -0.263541 -1.768787 18 6 0 2.651577 -0.990966 1.079627 19 6 0 -5.287138 -0.963906 0.218980 20 6 0 -4.810630 -0.433422 -2.097505 21 6 0 -3.185563 2.525980 1.302935 22 6 0 2.407051 -1.309667 2.386698 23 6 0 -5.697937 -0.780536 -1.092151 24 6 0 3.945298 -0.575424 0.504097 25 6 0 -2.786471 3.642794 -0.416299 26 6 0 5.143796 -0.717393 1.213506 27 6 0 3.978001 -0.023349 -0.781849 28 6 0 6.346655 -0.308229 0.660800 29 6 0 5.176103 0.387233 -1.344891 30 6 0 6.366444 0.247972 -0.623230 31 6 0 7.610793 0.671966 -1.200513 32 1 0 -1.537710 -2.008197 1.047583 33 1 0 -0.294334 1.072328 1.085258 34 1 0 -1.710217 0.424363 1.946365 35 1 0 -0.148930 -2.172581 -1.672739 36 1 0 -1.807667 -2.710414 -1.333185 37 1 0 -0.435144 -3.531219 -0.567367 38 1 0 -0.997091 1.175219 -1.371434 39 1 0 -2.754322 0.001182 -2.537041 40 1 0 -5.985198 -1.234266 1.000760 41 1 0 -5.166137 -0.300273 -3.111881 42 1 0 -3.593514 2.113610 2.214405 43 1 0 3.090659 -1.315276 3.222512 44 1 0 -2.856920 4.391237 -1.192070 45 1 0 5.146241 -1.162978 2.202295 46 1 0 3.049891 0.079770 -1.331632 47 1 0 7.271355 -0.422615 1.214893 48 1 0 5.194711 0.816612 -2.340182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605397 4.266533 6.290536 0.000000 5 N 5.066719 3.481430 6.087450 2.960042 0.000000 6 N 2.560456 5.323807 8.701382 3.096032 4.796481 7 N 5.960374 4.621182 6.403616 2.830842 1.353013 8 N 7.148888 4.674369 5.975334 4.776648 2.188782 9 N 9.351760 12.796465 15.735668 9.472025 11.021337 10 C 3.851074 2.894396 5.668722 1.404931 2.467396 11 C 2.836572 3.123270 6.368278 2.390937 3.829435 12 C 3.658196 2.931277 6.372478 2.405503 1.448654 13 C 5.009060 2.370807 4.132867 2.418774 2.855205 14 C 3.924393 4.149418 6.405575 2.812791 5.018130 15 C 1.746809 4.154139 7.832640 3.017669 4.305175 16 C 5.227565 1.353763 3.587325 3.733145 3.357723 17 C 6.243754 3.614425 3.609843 2.744777 3.626944 18 C 2.535818 6.239715 9.955890 4.363788 5.637288 19 C 6.533472 2.333978 2.342982 4.863179 4.387725 20 C 7.389967 4.108541 2.353320 4.132245 4.599200 21 C 5.931038 3.538590 5.813677 4.191221 1.341681 22 C 1.716823 5.997318 10.136334 5.113718 5.851173 23 C 7.488396 3.588989 1.339461 4.989019 4.894470 24 C 3.983694 7.611405 11.107693 5.144631 6.581716 25 C 7.093357 5.156889 6.301893 4.038378 2.088110 26 C 4.710920 8.714463 12.415244 6.526078 7.761022 27 C 4.967475 8.005171 11.027499 4.824543 6.581322 28 C 6.084589 9.979813 13.511965 7.437809 8.762359 29 C 6.286456 9.364393 12.243234 5.993443 7.732826 30 C 6.762837 10.273243 13.435576 7.210831 8.751244 31 C 8.194578 11.665090 14.695565 8.437727 9.987410 32 H 2.779037 2.381533 6.067891 3.302795 4.077923 33 H 3.339742 3.899866 7.421091 2.562089 2.075130 34 H 3.327036 2.309030 6.395697 3.350385 2.059503 35 H 4.385500 4.992472 6.959873 2.519687 5.193943 36 H 4.792732 3.969993 5.478158 3.099265 5.152522 37 H 3.834296 4.668213 7.096913 3.841211 5.928412 38 H 5.211152 4.581482 6.361584 0.972318 2.492375 39 H 6.448612 4.490774 4.494517 2.324290 3.866871 40 H 6.940281 2.571228 2.606957 5.834925 5.072631 41 H 8.342750 5.191402 2.596015 4.751949 5.410389 42 H 5.805422 3.106797 5.821995 4.844725 2.128835 43 H 2.454235 6.804458 11.093919 6.153111 6.665277 44 H 8.042141 6.160206 6.756817 4.640645 3.128827 45 H 4.446121 8.707989 12.661336 7.039744 8.055969 46 H 4.891281 7.368315 10.096524 3.867763 5.865997 47 H 6.788084 10.848354 14.510089 8.485797 9.698891 48 H 7.106959 9.826706 12.352714 6.131574 7.994528 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609551 10.663832 12.730645 0.000000 10 C 3.197273 2.982265 4.422393 10.315729 0.000000 11 C 2.488972 4.473403 5.861995 10.038161 1.558814 12 C 3.532728 2.428374 3.602884 10.317856 1.548875 13 C 4.647929 3.362825 4.199090 11.764851 1.535958 14 C 3.030563 5.405565 6.924601 10.115398 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545180 16 C 5.505950 4.193964 4.366846 12.869796 2.575182 17 C 5.471195 3.661121 4.525546 12.154463 2.547076 18 C 1.378694 6.016328 7.784967 6.865581 4.404421 19 C 6.838835 5.091031 4.839900 14.169359 3.864693 20 C 6.810633 4.649408 4.983341 13.511657 3.841328 21 C 6.033573 2.199837 1.321850 12.262894 3.532243 22 C 2.313115 6.493646 7.967146 7.770313 4.786895 23 C 7.377817 5.257287 5.110494 14.437720 4.329266 24 C 2.456036 6.720775 8.646525 5.390158 5.504962 25 C 6.433111 1.322148 1.354853 11.768150 4.084451 26 C 3.735055 7.952308 9.793116 4.831895 6.808666 27 C 2.834904 6.440423 8.542239 4.834452 5.529392 28 C 4.871592 8.793512 10.714955 3.509021 7.898504 29 C 4.217823 7.448514 9.580809 3.511581 6.821624 30 C 5.066451 8.570410 10.619600 2.595381 7.905913 31 C 6.468036 9.698401 11.763423 1.159612 9.226410 32 H 3.327088 4.964033 5.975620 10.936278 2.141834 33 H 2.941009 2.716482 4.200886 9.325706 2.162367 34 H 3.963708 3.304068 3.917955 10.955840 2.197213 35 H 2.798406 5.327319 7.104886 9.326706 2.824710 36 H 4.063836 5.509702 6.830671 11.074534 2.769644 37 H 3.273948 6.411381 7.882700 10.188203 3.500171 38 H 3.758881 2.000150 4.091334 9.619179 1.934404 39 H 5.238666 3.566874 4.853716 11.448874 2.708104 40 H 7.575186 5.908132 5.357127 15.012313 4.726863 41 H 7.550842 5.240325 5.595388 13.920320 4.710302 42 H 6.355530 3.227542 2.150855 12.858458 3.921028 43 H 3.355244 7.340105 8.712090 7.736557 5.803124 44 H 7.158300 2.101011 2.148986 11.969066 4.924218 45 H 4.091356 8.411464 10.104213 5.634152 7.119314 46 H 2.461072 5.629276 7.798255 5.654204 4.722908 47 H 5.835864 9.773907 11.635209 3.488797 8.888256 48 H 4.850072 7.532931 9.720971 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525522 2.529295 0.000000 14 C 1.532055 3.908653 3.081561 0.000000 15 C 1.507025 2.892271 3.867346 2.493818 0.000000 16 C 3.173009 3.085691 1.393389 3.859419 4.490454 17 C 3.557831 3.644797 1.394751 3.618235 4.906225 18 C 3.671335 4.390767 5.883860 4.290999 2.217238 19 C 4.450753 4.387594 2.448620 4.880428 5.828768 20 C 4.735815 4.804305 2.438019 4.683204 6.161374 21 C 4.826916 2.529375 3.452442 6.031736 5.404833 22 C 3.915543 4.534749 6.174736 4.771414 2.436475 23 C 5.073286 5.078187 2.793415 5.202011 6.525054 24 C 4.936922 5.496854 7.012078 5.346373 3.584050 25 C 5.612068 3.472980 4.080613 6.529607 6.168959 26 C 6.158955 6.675975 8.318081 6.586638 4.723078 27 C 5.214417 5.678865 6.994700 5.425125 4.119272 28 C 7.350357 7.785780 9.413003 7.668701 5.971554 29 C 6.575384 6.946455 8.261455 6.692281 5.504191 30 C 7.531142 7.905137 9.390062 7.716536 6.299791 31 C 8.911608 9.227535 10.690915 9.029894 7.717182 32 H 1.093884 2.827329 2.628895 2.152375 2.111177 33 H 2.842755 1.091791 3.461501 4.175633 2.618885 34 H 2.743002 1.089171 2.866602 4.223855 3.054086 35 H 2.164646 4.179446 3.549306 1.090393 2.748822 36 H 2.171201 4.246902 2.712315 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726856 38 H 3.222408 2.419336 2.720800 3.771889 3.750698 39 H 3.737918 3.885608 2.128409 3.606937 4.928005 40 H 5.167159 5.066205 3.424111 5.667717 6.473076 41 H 5.614692 5.714456 3.422377 5.379468 7.016625 42 H 4.981795 2.865562 3.745346 6.269497 5.555492 43 H 4.951031 5.405477 7.173816 5.815563 3.496365 44 H 6.468583 4.456012 4.879425 7.253674 7.021183 45 H 6.341019 6.897362 8.601456 6.865030 4.848794 46 H 4.564514 5.031191 6.130395 4.701242 3.713345 47 H 8.288514 8.712986 10.405921 8.628114 6.867541 48 H 7.040398 7.345921 8.495960 7.042685 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623585 6.791230 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755070 1.390403 8.129548 2.423753 0.000000 21 C 3.491745 4.159089 6.818429 4.215552 4.791858 22 C 6.646798 7.273684 1.367406 8.001194 8.542295 23 C 2.365358 2.384783 8.629906 1.386161 1.385113 24 C 7.890912 7.762433 1.475678 9.245004 9.135359 25 C 4.666035 4.190035 7.299445 5.280019 4.851723 26 C 9.115343 9.127094 2.510761 10.481137 10.494476 27 C 8.058933 7.517308 2.482091 9.366382 8.896018 28 C 10.301878 10.113298 3.780892 11.660628 11.493865 29 C 9.375987 8.681281 3.761775 10.665397 10.048619 30 C 10.420915 9.916491 4.270237 11.746657 11.294457 31 C 11.767713 11.135089 5.705980 13.078520 12.502729 32 H 2.754501 3.835483 4.311138 3.979364 4.804529 33 H 4.136650 4.474071 3.596609 5.461207 5.726622 34 H 2.925432 4.168177 4.666865 4.207792 5.167325 35 H 4.583809 3.832180 4.100558 5.607200 4.993651 36 H 3.406227 2.990235 5.353786 4.191208 3.845343 37 H 4.579311 4.618842 4.323577 5.545384 5.575172 38 H 3.999829 2.888773 4.900289 5.050720 4.202141 39 H 3.348938 1.083057 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838071 2.163535 8.897327 3.398482 1.083084 42 H 3.389144 4.640241 7.065924 4.039949 5.153767 43 H 7.562938 8.310612 2.211318 8.906860 9.566119 44 H 5.551193 4.730314 8.029461 6.047692 5.283383 45 H 9.256000 9.530184 2.741044 10.622080 10.870134 46 H 7.278558 6.543908 2.668202 8.543987 7.914400 47 H 11.243196 11.149540 4.656573 12.609544 12.527828 48 H 9.700011 8.750817 4.629251 10.935663 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793903 8.835903 0.000000 24 C 7.817035 2.539588 9.776608 0.000000 25 C 2.088616 7.704307 5.338470 7.997326 0.000000 26 C 8.938999 3.035942 11.084368 1.399933 9.195468 27 C 7.884292 3.763269 9.710478 1.399827 7.702747 28 C 9.965353 4.416116 12.180644 2.421252 10.009231 29 C 9.027884 4.946906 10.939484 2.420815 8.652373 30 C 10.007011 5.211785 12.117219 2.794780 9.764399 31 C 11.236812 6.623737 13.388196 4.230547 10.841768 32 H 4.831085 4.224016 4.836641 5.693119 5.969595 33 H 3.243408 3.829507 6.113358 4.585555 3.882361 34 H 2.647158 4.489170 5.156188 5.921534 4.135071 35 H 6.336581 4.874083 5.750335 4.904307 6.507984 36 H 6.022254 5.793399 4.349336 6.405498 6.493227 37 H 6.910318 4.662602 5.961429 5.391941 7.551028 38 H 3.710285 5.646804 5.099110 5.568625 3.194227 39 H 4.615842 7.252676 3.371002 7.380102 4.214252 40 H 4.697735 8.506254 2.160709 9.964713 6.002136 41 H 5.603657 9.413098 2.143075 9.806592 5.336361 42 H 1.080393 6.910521 4.872164 8.184727 3.148067 43 H 7.604669 1.079786 9.805186 2.944073 8.506708 44 H 3.132450 8.545015 5.901576 8.591558 1.080254 45 H 9.156212 2.749307 11.340010 2.161332 9.637448 46 H 7.197623 4.021164 8.793291 2.144979 6.898993 47 H 10.865041 5.081481 13.177750 3.404590 10.970333 48 H 9.296410 5.885194 11.079632 3.404221 8.682621 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399458 1.398964 0.000000 31 C 3.720737 3.722355 2.454244 2.455531 1.435769 32 H 6.807072 6.140807 8.074819 7.519129 8.387942 33 H 5.726500 4.789513 6.796236 6.025003 6.925637 34 H 6.987001 6.324509 8.191614 7.632506 8.477404 35 H 6.201688 4.737556 7.149394 5.917441 7.029270 36 H 7.666851 6.402987 8.731520 7.639935 8.721937 37 H 6.497206 5.641542 7.608472 6.888026 7.781195 38 H 6.926355 5.151283 7.762809 6.223340 7.459306 39 H 8.772869 6.957404 9.651409 8.028817 9.322658 40 H 11.143022 10.193593 12.371245 11.519808 12.545813 41 H 11.188283 9.440391 12.115178 10.514601 11.810773 42 H 9.238884 8.418549 10.348234 9.620559 10.523001 43 H 2.934100 4.300158 4.263569 5.301772 5.288123 44 H 9.792668 8.146962 10.498756 8.976907 10.127224 45 H 1.084553 3.401272 2.132556 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084054 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238694 3.322204 0.000000 34 H 9.841005 2.599021 1.779351 0.000000 35 H 8.278149 3.058740 4.261118 4.720133 0.000000 36 H 10.008272 2.496806 4.737951 4.537815 1.776506 37 H 9.099711 2.478571 4.893224 4.857086 1.774728 38 H 8.624277 4.034606 2.557302 3.475647 3.466689 39 H 10.472434 4.285706 4.507766 4.622788 3.501476 40 H 13.904327 4.514566 6.141128 4.681953 6.487685 41 H 12.955636 5.777856 6.575293 6.168819 5.545181 42 H 11.801547 4.751536 3.639208 2.544055 6.733980 43 H 6.629019 5.160645 4.661189 5.263393 5.932402 44 H 11.108828 6.907178 4.771607 5.186598 7.116738 45 H 4.584772 6.835420 5.987004 7.042454 6.638827 46 H 4.601056 5.573720 4.243863 5.789874 3.927072 47 H 2.673483 8.952189 7.713061 9.051025 8.152388 48 H 2.675298 8.048726 6.475233 8.136730 6.159160 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807584 0.000000 39 H 3.114190 4.662194 2.413476 0.000000 40 H 5.007801 6.207907 6.026121 4.947821 0.000000 41 H 4.500206 6.268640 4.752596 2.497632 4.296163 42 H 6.248668 7.041140 4.525509 5.267147 4.289681 43 H 6.833329 5.630708 6.634501 8.310796 9.344193 44 H 7.180131 8.307861 3.719395 4.592609 6.800067 45 H 7.953051 6.665692 7.481927 9.286306 11.196326 46 H 5.601875 5.076299 4.192810 5.928582 9.423353 47 H 9.703369 8.498823 8.809618 10.713114 13.283103 48 H 7.904888 7.330877 6.277379 7.993173 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055517 0.000000 43 H 10.456072 7.579691 0.000000 44 H 5.570316 4.163439 9.350215 0.000000 45 H 11.633136 9.333783 2.299881 10.316084 0.000000 46 H 8.415274 7.800367 4.763197 7.314276 4.292755 47 H 13.169174 11.201645 4.722880 11.469463 2.457480 48 H 10.449408 9.982954 6.317875 8.883967 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413945827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992235966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1330 231. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000056 -0.000002487 -0.000001668 2 9 -0.000000073 -0.000001193 -0.000000603 3 9 -0.000000124 0.000000935 -0.000000198 4 8 0.000000166 0.000000595 0.000000041 5 7 -0.000000257 -0.000000774 0.000001556 6 7 0.000000374 -0.000000460 -0.000000608 7 7 0.000000778 0.000000945 0.000002397 8 7 0.000001028 0.000000310 0.000003379 9 7 -0.000000195 0.000001201 0.000000418 10 6 0.000000007 0.000000006 0.000000304 11 6 -0.000000234 0.000000141 -0.000000873 12 6 0.000000110 -0.000000652 0.000000605 13 6 -0.000000167 0.000000257 -0.000000651 14 6 0.000000024 0.000000327 -0.000001998 15 6 -0.000000016 -0.000000129 -0.000000536 16 6 -0.000000085 -0.000000595 0.000000330 17 6 -0.000000129 0.000001306 0.000000065 18 6 -0.000000284 -0.000001087 -0.000001087 19 6 0.000000242 -0.000000140 -0.000000241 20 6 -0.000000272 0.000001424 0.000000087 21 6 -0.000000055 -0.000001350 0.000001750 22 6 0.000000282 -0.000001165 -0.000000638 23 6 0.000000113 0.000000875 -0.000000502 24 6 0.000000122 -0.000000435 -0.000000488 25 6 -0.000001381 -0.000000665 0.000002332 26 6 0.000000372 -0.000000822 -0.000000677 27 6 -0.000000121 0.000000734 -0.000000560 28 6 -0.000000303 -0.000000775 0.000000100 29 6 -0.000000297 0.000000855 0.000000245 30 6 0.000000009 0.000000615 -0.000000407 31 6 0.000000151 0.000000860 0.000000029 32 1 0.000000219 -0.000000750 -0.000001298 33 1 0.000000045 -0.000000787 0.000000894 34 1 -0.000000011 -0.000001379 0.000000445 35 1 -0.000000060 0.000001220 -0.000001472 36 1 0.000000013 0.000000940 -0.000001698 37 1 -0.000000064 0.000000430 -0.000002379 38 1 -0.000000131 0.000001060 0.000000959 39 1 -0.000000052 0.000001746 0.000000301 40 1 0.000000023 -0.000000759 -0.000000452 41 1 -0.000000185 0.000002162 0.000000090 42 1 -0.000000018 -0.000001380 0.000001755 43 1 0.000000200 -0.000002174 -0.000001030 44 1 -0.000000006 0.000000798 0.000003310 45 1 0.000000124 -0.000001570 -0.000001028 46 1 0.000000046 0.000000929 0.000000006 47 1 0.000000165 -0.000000879 -0.000000557 48 1 -0.000000150 0.000001734 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000797 RMS 0.000000145 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= -1.82D-11 DEPred=-2.70D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00185 0.00273 0.00338 0.00448 0.00633 Eigenvalues --- 0.00801 0.01030 0.01263 0.01517 0.01529 Eigenvalues --- 0.01726 0.01819 0.01868 0.02083 0.02102 Eigenvalues --- 0.02149 0.02162 0.02173 0.02184 0.02201 Eigenvalues --- 0.02210 0.02213 0.02221 0.02243 0.02264 Eigenvalues --- 0.02274 0.02286 0.02299 0.02305 0.02468 Eigenvalues --- 0.02524 0.02656 0.02878 0.03496 0.03854 Eigenvalues --- 0.04872 0.05067 0.05090 0.05586 0.05634 Eigenvalues --- 0.05696 0.05878 0.06423 0.06535 0.07075 Eigenvalues --- 0.08054 0.08159 0.08387 0.09366 0.12435 Eigenvalues --- 0.14234 0.15151 0.15489 0.15940 0.15982 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16015 Eigenvalues --- 0.16023 0.16061 0.16139 0.16413 0.17165 Eigenvalues --- 0.17564 0.19299 0.20913 0.21975 0.22083 Eigenvalues --- 0.22727 0.22899 0.23186 0.23901 0.24122 Eigenvalues --- 0.24387 0.24503 0.24745 0.24876 0.25006 Eigenvalues --- 0.25186 0.25402 0.25897 0.26686 0.27631 Eigenvalues --- 0.28320 0.29310 0.29571 0.30500 0.31392 Eigenvalues --- 0.31969 0.32658 0.33294 0.33866 0.34515 Eigenvalues --- 0.34575 0.34660 0.34833 0.34941 0.35155 Eigenvalues --- 0.35473 0.35478 0.35496 0.35591 0.35649 Eigenvalues --- 0.35710 0.35772 0.35993 0.36061 0.36303 Eigenvalues --- 0.36662 0.40009 0.40669 0.42046 0.42552 Eigenvalues --- 0.43414 0.43475 0.44311 0.45893 0.46290 Eigenvalues --- 0.46676 0.46807 0.47228 0.47716 0.47794 Eigenvalues --- 0.48032 0.49499 0.50316 0.50553 0.52324 Eigenvalues --- 0.52751 0.53532 0.54658 0.56135 0.60990 Eigenvalues --- 0.63390 0.65026 1.27931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.38542446D-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= 1.85019752D-03 Quartic linear search produced a step of -0.29393. Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 0.00000 2.90254 R19 2.89516 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63312 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94791 -0.00000 -0.00000 0.00000 0.00000 1.94792 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 -0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 0.00000 0.00000 2.21338 A57 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92151 A58 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 -0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.118572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716901 2.594889 2 9 0 -3.549010 -0.961839 1.776668 3 9 0 -6.994109 -0.947334 -1.385859 4 8 0 -0.814741 0.224918 -1.275982 5 7 0 -2.101880 2.015404 0.698687 6 7 0 1.550922 -1.060927 0.252290 7 7 0 -1.836187 2.723538 -0.423185 8 7 0 -3.642096 3.569110 0.631596 9 7 0 8.616231 1.014796 -1.665533 10 6 0 -1.510487 -0.227561 -0.142389 11 6 0 -0.881043 -1.589893 0.279217 12 6 0 -1.350806 0.812435 0.994239 13 6 0 -2.997667 -0.432024 -0.467445 14 6 0 -0.814512 -2.562938 -0.902287 15 6 0 0.484309 -1.420852 0.894330 16 6 0 -3.942817 -0.785152 0.493558 17 6 0 -3.470367 -0.263542 -1.768789 18 6 0 2.651571 -0.990986 1.079622 19 6 0 -5.287139 -0.963872 0.218991 20 6 0 -4.810633 -0.433413 -2.097501 21 6 0 -3.185534 2.525972 1.302941 22 6 0 2.407047 -1.309707 2.386689 23 6 0 -5.697940 -0.780510 -1.092141 24 6 0 3.945290 -0.575428 0.504098 25 6 0 -2.786459 3.642783 -0.416299 26 6 0 5.143783 -0.717352 1.213524 27 6 0 3.977995 -0.023382 -0.781862 28 6 0 6.346639 -0.308173 0.660823 29 6 0 5.176094 0.387214 -1.344899 30 6 0 6.366430 0.247997 -0.623221 31 6 0 7.610776 0.672008 -1.200499 32 1 0 -1.537720 -2.008204 1.047575 33 1 0 -0.294307 1.072312 1.085231 34 1 0 -1.710179 0.424356 1.946362 35 1 0 -0.148942 -2.172601 -1.672749 36 1 0 -1.807682 -2.710425 -1.333191 37 1 0 -0.435161 -3.531236 -0.567375 38 1 0 -0.997084 1.175202 -1.371449 39 1 0 -2.754322 0.001167 -2.537047 40 1 0 -5.985200 -1.234219 1.000774 41 1 0 -5.166142 -0.300269 -3.111876 42 1 0 -3.593477 2.113604 2.214415 43 1 0 3.090656 -1.315327 3.222503 44 1 0 -2.856914 4.391224 -1.192071 45 1 0 5.146227 -1.162910 2.202325 46 1 0 3.049889 0.079704 -1.331657 47 1 0 7.271335 -0.422525 1.214929 48 1 0 5.194704 0.816571 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605409 4.266531 6.290535 0.000000 5 N 5.066733 3.481409 6.087451 2.960048 0.000000 6 N 2.560455 5.323801 8.701379 3.096026 4.796462 7 N 5.960396 4.621160 6.403608 2.830850 1.353013 8 N 7.148900 4.674329 5.975315 4.776652 2.188782 9 N 9.351761 12.796442 15.735656 9.472006 11.021282 10 C 3.851083 2.894395 5.668721 1.404931 2.467397 11 C 2.836572 3.123277 6.368276 2.390937 3.829435 12 C 3.658210 2.931271 6.372482 2.405503 1.448653 13 C 5.009065 2.370807 4.132866 2.418774 2.855206 14 C 3.924384 4.149433 6.405579 2.812790 5.018132 15 C 1.746809 4.154140 7.832638 3.017672 4.305172 16 C 5.227569 1.353762 3.587325 3.733145 3.357714 17 C 6.243757 3.614425 3.609843 2.744777 3.626954 18 C 2.535818 6.239706 9.955885 4.363784 5.637268 19 C 6.533472 2.333978 2.342982 4.863178 4.387718 20 C 7.389968 4.108542 2.353320 4.132245 4.599209 21 C 5.931046 3.538554 5.813669 4.191224 1.341682 22 C 1.716823 5.997313 10.136329 5.113722 5.851166 23 C 7.488396 3.588989 1.339461 4.989019 4.894471 24 C 3.983694 7.611392 11.107687 5.144622 6.581682 25 C 7.093376 5.156854 6.301868 4.038382 2.088110 26 C 4.710919 8.714446 12.415237 6.526065 7.760969 27 C 4.967477 8.005159 11.027491 4.824534 6.581303 28 C 6.084588 9.979792 13.511957 7.437793 8.762301 29 C 6.286458 9.364378 12.243224 5.993430 7.732797 30 C 6.762838 10.273224 13.435566 7.210815 8.751196 31 C 8.194578 11.665068 14.695554 8.437709 9.987357 32 H 2.779035 2.381543 6.067885 3.302794 4.077919 33 H 3.339772 3.899866 7.421092 2.562080 2.075129 34 H 3.327036 2.309033 6.395713 3.350385 2.059504 35 H 4.385494 4.992482 6.959877 2.519684 5.193945 36 H 4.792723 3.970012 5.478165 3.099265 5.152528 37 H 3.834278 4.668232 7.096919 3.841210 5.928413 38 H 5.211170 4.581475 6.361579 0.972318 2.492384 39 H 6.448615 4.490774 4.494517 2.324290 3.866886 40 H 6.940283 2.571229 2.606956 5.834924 5.072621 41 H 8.342750 5.191402 2.596015 4.751949 5.410401 42 H 5.805423 3.106759 5.821994 4.844727 2.128835 43 H 2.454234 6.804451 11.093913 6.153117 6.665272 44 H 8.042162 6.160170 6.756785 4.640648 3.128827 45 H 4.446119 8.707972 12.661331 7.039732 8.055909 46 H 4.891284 7.368308 10.096516 3.867758 5.866000 47 H 6.788082 10.848331 14.510080 8.485780 9.698823 48 H 7.106961 9.826692 12.352703 6.131561 7.994508 6 7 8 9 10 6 N 0.000000 7 N 5.123568 0.000000 8 N 6.967679 2.255851 0.000000 9 N 7.609551 10.663783 12.730589 0.000000 10 C 3.197264 2.982266 4.422389 10.315708 0.000000 11 C 2.488972 4.473406 5.861987 10.038161 1.558814 12 C 3.532705 2.428374 3.602884 10.317808 1.548875 13 C 4.647924 3.362820 4.199077 11.764834 1.535958 14 C 3.030571 5.405570 6.924596 10.115416 2.552608 15 C 1.295926 4.929150 6.480429 8.866422 2.545180 16 C 5.505945 4.193950 4.366817 12.869777 2.575182 17 C 5.471191 3.661126 4.525545 12.154450 2.547077 18 C 1.378694 6.016319 7.784950 6.865581 4.404413 19 C 6.838831 5.091017 4.839869 14.169342 3.864692 20 C 6.810630 4.649409 4.983336 13.511646 3.841328 21 C 6.033551 2.199837 1.321850 12.262836 3.532239 22 C 2.313115 6.493651 7.967141 7.770314 4.786894 23 C 7.377814 5.257279 5.110475 14.437707 4.329266 24 C 2.456036 6.720752 8.646495 5.390158 5.504949 25 C 6.433100 1.322148 1.354853 11.768102 4.084446 26 C 3.735059 7.952265 9.793062 4.831894 6.808650 27 C 2.834899 6.440414 8.542227 4.834452 5.529380 28 C 4.871595 8.793463 10.714896 3.509021 7.898486 29 C 4.217819 7.448493 9.580786 3.511582 6.821609 30 C 5.066450 8.570370 10.619555 2.595381 7.905895 31 C 6.468036 9.698356 11.763371 1.159612 9.226390 32 H 3.327089 4.964031 5.975606 10.936279 2.141832 33 H 2.940981 2.716480 4.200890 9.325647 2.162364 34 H 3.963676 3.304069 3.917957 10.955781 2.197215 35 H 2.798416 5.327324 7.104883 9.326726 2.824709 36 H 4.063843 5.509708 6.830668 11.074552 2.769648 37 H 3.273958 6.411385 7.882694 10.188231 3.500172 38 H 3.758875 2.000160 4.091341 9.619149 1.934403 39 H 5.238662 3.566888 4.853726 11.448863 2.708104 40 H 7.575183 5.908114 5.357088 15.012296 4.726863 41 H 7.550839 5.240331 5.595391 13.920313 4.710303 42 H 6.355503 3.227542 2.150855 12.858396 3.921024 43 H 3.355244 7.340113 8.712087 7.736559 5.803124 44 H 7.158293 2.101011 2.148987 11.969022 4.924213 45 H 4.091363 8.411414 10.104149 5.634151 7.119298 46 H 2.461063 5.629291 7.798267 5.654205 4.722902 47 H 5.835868 9.773847 11.635136 3.488797 8.888236 48 H 4.850067 7.532920 9.720960 3.493038 7.133033 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529298 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892266 3.867346 2.493818 0.000000 16 C 3.173012 3.085691 1.393390 3.859429 4.490454 17 C 3.557828 3.644803 1.394750 3.618233 4.906224 18 C 3.671335 4.390745 5.883854 4.291006 2.217237 19 C 4.450754 4.387596 2.448620 4.880437 5.828767 20 C 4.735812 4.804311 2.438019 4.683204 6.161372 21 C 4.826908 2.529374 3.452434 6.031732 5.404825 22 C 3.915543 4.534740 6.174734 4.771414 2.436475 23 C 5.073285 5.078191 2.793415 5.202015 6.525052 24 C 4.936922 5.496821 7.012069 5.346385 3.584050 25 C 5.612063 3.472979 4.080597 6.529604 6.168960 26 C 6.158960 6.675929 8.318069 6.586662 4.723081 27 C 5.214412 5.678842 6.994691 5.425123 4.119269 28 C 7.350361 7.785730 9.412989 7.668725 5.971556 29 C 6.575379 6.946424 8.261443 6.692284 5.504189 30 C 7.531142 7.905093 9.390048 7.716551 6.299791 31 C 8.911607 9.227489 10.690898 9.029910 7.717182 32 H 1.093884 2.827329 2.628892 2.152376 2.111177 33 H 2.842755 1.091791 3.461500 4.175630 2.618884 34 H 2.742998 1.089171 2.866613 4.223854 3.054070 35 H 2.164646 4.179443 3.549309 1.090393 2.748823 36 H 2.171201 4.246906 2.712323 1.092620 3.446458 37 H 2.164334 4.705797 4.022628 1.092554 2.726853 38 H 3.222409 2.419338 2.720796 3.771888 3.750703 39 H 3.737913 3.885614 2.128409 3.606929 4.928004 40 H 5.167162 5.066206 3.424112 5.667729 6.473076 41 H 5.614688 5.714463 3.422377 5.379465 7.016623 42 H 4.981785 2.865561 3.745342 6.269491 5.555478 43 H 4.951031 5.405471 7.173814 5.815562 3.496365 44 H 6.468579 4.456011 4.879407 7.253671 7.021187 45 H 6.341029 6.897311 8.601446 6.865064 4.848800 46 H 4.564504 5.031183 6.130388 4.701224 3.713339 47 H 8.288521 8.712930 10.405906 8.628146 6.867544 48 H 7.040391 7.345896 8.495948 7.042680 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623578 6.791226 0.000000 19 C 1.383666 2.782515 7.985270 0.000000 20 C 2.755071 1.390403 8.129545 2.423753 0.000000 21 C 3.491722 4.159092 6.818406 4.215532 4.791860 22 C 6.646794 7.273683 1.367406 8.001189 8.542293 23 C 2.365358 2.384783 8.629901 1.386162 1.385113 24 C 7.890901 7.762426 1.475678 9.244994 9.135353 25 C 4.666006 4.190028 7.299436 5.279987 4.851711 26 C 9.115330 9.127087 2.510762 10.481126 10.494471 27 C 8.058923 7.517300 2.482092 9.366372 8.896011 28 C 10.301863 10.113289 3.780893 11.660615 11.493857 29 C 9.375974 8.681270 3.761776 10.665385 10.048610 30 C 10.420900 9.916480 4.270238 11.746643 11.294448 31 C 11.767695 11.135077 5.705981 13.078504 12.502719 32 H 2.754502 3.835476 4.311139 3.979363 4.804523 33 H 4.136650 4.474070 3.596585 5.461208 5.726622 34 H 2.925443 4.168190 4.666829 4.207806 5.167341 35 H 4.583817 3.832178 4.100566 5.607207 4.993651 36 H 3.406242 2.990235 5.353791 4.191221 3.845344 37 H 4.579323 4.618841 4.323585 5.545396 5.575173 38 H 3.999823 2.888771 4.900286 5.050714 4.202137 39 H 3.348938 1.083057 6.579388 3.865515 2.147202 40 H 2.151804 3.864852 8.640555 1.082387 3.408843 41 H 3.838072 2.163535 8.897325 3.398483 1.083084 42 H 3.389126 4.640248 7.065894 4.039935 5.153774 43 H 7.562933 8.310612 2.211318 8.906854 9.566117 44 H 5.551162 4.730304 8.029457 6.047656 5.283365 45 H 9.255987 9.530179 2.741045 10.622069 10.870131 46 H 7.278552 6.543901 2.668202 8.543980 7.914393 47 H 11.243179 11.149530 4.656574 12.609529 12.527820 48 H 9.699999 8.750806 4.629251 10.935650 10.086036 21 22 23 24 25 21 C 0.000000 22 C 6.867599 0.000000 23 C 4.793895 8.835900 0.000000 24 C 7.817000 2.539588 9.776601 0.000000 25 C 2.088616 7.704311 5.338446 7.997305 0.000000 26 C 8.938942 3.035939 11.084360 1.399933 9.195425 27 C 7.884273 3.763273 9.710470 1.399827 7.702742 28 C 9.965291 4.416114 12.180635 2.421252 10.009182 29 C 9.027855 4.946909 10.939474 2.420815 8.652357 30 C 10.006962 5.211786 12.117208 2.794780 9.764362 31 C 11.236757 6.623738 13.388184 4.230547 10.841724 32 H 4.831072 4.224016 4.836636 5.693120 5.969584 33 H 3.243412 3.829507 6.113359 4.585515 3.882362 34 H 2.647160 4.489144 5.156204 5.921489 4.135072 35 H 6.336577 4.874085 5.750339 4.904321 6.507983 36 H 6.022253 5.793398 4.349343 6.405508 6.493224 37 H 6.910312 4.662599 5.961435 5.391958 7.551025 38 H 3.710291 5.646812 5.099105 5.568612 3.194234 39 H 4.615853 7.252676 3.371003 7.380097 4.214258 40 H 4.697709 8.506249 2.160709 9.964704 6.002099 41 H 5.603665 9.413096 2.143075 9.806589 5.336355 42 H 1.080393 6.910501 4.872163 8.184686 3.148067 43 H 7.604661 1.079786 9.805182 2.944075 8.506716 44 H 3.132449 8.545024 5.901546 8.591543 1.080254 45 H 9.156145 2.749299 11.340004 2.161333 9.637395 46 H 7.197627 4.021170 8.793284 2.144979 6.899012 47 H 10.864967 5.081477 13.177740 3.404591 10.970272 48 H 9.296392 5.885198 11.079621 3.404221 8.682616 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454244 2.455532 1.435769 32 H 6.807078 6.140803 8.074824 7.519126 8.387943 33 H 5.726446 4.789482 6.796177 6.024963 6.925584 34 H 6.986941 6.324476 8.191552 7.632466 8.477350 35 H 6.201715 4.737555 7.149421 5.917445 7.029287 36 H 7.666875 6.402985 8.731544 7.639937 8.721951 37 H 6.497243 5.641541 7.608509 6.888032 7.781219 38 H 6.926333 5.151274 7.762782 6.223323 7.459282 39 H 8.772863 6.957397 9.651402 8.028808 9.322649 40 H 11.143010 10.193584 12.371231 11.519796 12.545799 41 H 11.188280 9.440385 12.115174 10.514594 11.810767 42 H 9.238821 8.418525 10.348166 9.620525 10.522947 43 H 2.934093 4.300166 4.263565 5.301779 5.288125 44 H 9.792629 8.146963 10.498711 8.976896 10.127191 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238637 3.322209 0.000000 34 H 9.840948 2.599021 1.779350 0.000000 35 H 8.278167 3.058740 4.261109 4.720128 0.000000 36 H 10.008287 2.496806 4.737951 4.537822 1.776506 37 H 9.099737 2.478573 4.893220 4.857082 1.774729 38 H 8.624250 4.034605 2.557295 3.475650 3.466686 39 H 10.472424 4.285698 4.507763 4.622800 3.501468 40 H 13.904311 4.514568 6.141131 4.681966 6.487695 41 H 12.955629 5.777848 6.575293 6.168836 5.545179 42 H 11.801488 4.751521 3.639213 2.544056 6.733975 43 H 6.629022 5.160644 4.661193 5.263369 5.932403 44 H 11.108788 6.907168 4.771607 5.186598 7.116738 45 H 4.584771 6.835431 5.986946 7.042389 6.638862 46 H 4.601056 5.573711 4.243850 5.789856 3.927053 47 H 2.673483 8.952197 7.712995 9.050956 8.152421 48 H 2.675299 8.048720 6.475200 8.136697 6.159155 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807583 0.000000 39 H 3.114182 4.662187 2.413476 0.000000 40 H 5.007817 6.207923 6.026114 4.947821 0.000000 41 H 4.500203 6.268637 4.752594 2.497632 4.296163 42 H 6.248667 7.041131 4.525514 5.267159 4.289660 43 H 6.833327 5.630703 6.634511 8.310797 9.344186 44 H 7.180127 8.307858 3.719401 4.592612 6.800026 45 H 7.953083 6.665741 7.481904 9.286302 11.196315 46 H 5.601859 5.076277 4.192814 5.928575 9.423346 47 H 9.703400 8.498869 8.809588 10.713107 13.283088 48 H 7.904883 7.330874 6.277366 7.993162 11.847282 41 42 43 44 45 41 H 0.000000 42 H 6.055530 0.000000 43 H 10.456071 7.579673 0.000000 44 H 5.570305 4.163439 9.350229 0.000000 45 H 11.633136 9.333709 2.299863 10.316036 0.000000 46 H 8.415268 7.800364 4.763207 7.314302 4.292755 47 H 13.169170 11.201565 4.722873 11.469405 2.457479 48 H 10.449399 9.982932 6.317884 8.883968 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6427960950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6006250489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000069 -0.000001969 -0.000001525 2 9 -0.000000010 -0.000001278 -0.000000534 3 9 -0.000000469 0.000000907 -0.000000324 4 8 -0.000000037 0.000000832 0.000000009 5 7 -0.000000891 -0.000000555 0.000001399 6 7 0.000000114 -0.000000315 -0.000000460 7 7 0.000000310 0.000000325 0.000001855 8 7 0.000000174 -0.000000522 0.000002704 9 7 -0.000000302 0.000001100 0.000000417 10 6 -0.000000037 0.000000150 0.000000407 11 6 0.000000094 -0.000000038 -0.000000984 12 6 0.000000572 -0.000000603 0.000000521 13 6 -0.000000161 0.000000096 -0.000000331 14 6 -0.000000037 0.000000566 -0.000001780 15 6 -0.000000060 -0.000000234 -0.000000737 16 6 0.000000315 -0.000000417 0.000000072 17 6 -0.000000031 0.000001359 0.000000101 18 6 0.000000074 -0.000000907 -0.000000893 19 6 -0.000000347 -0.000000120 -0.000000599 20 6 -0.000000333 0.000001366 -0.000000015 21 6 0.000000551 -0.000001124 0.000002211 22 6 0.000000243 -0.000001524 -0.000000860 23 6 0.000000617 0.000000831 -0.000000004 24 6 0.000000075 -0.000000443 -0.000000595 25 6 -0.000000118 0.000000126 0.000003048 26 6 0.000000145 -0.000000819 -0.000000874 27 6 -0.000000089 0.000000730 -0.000000110 28 6 -0.000000226 -0.000000498 -0.000000459 29 6 0.000000017 0.000000824 0.000000266 30 6 -0.000000090 0.000000427 -0.000000145 31 6 0.000000253 0.000000997 0.000000029 32 1 0.000000127 -0.000000952 -0.000001276 33 1 0.000000107 -0.000000781 0.000001084 34 1 -0.000000149 -0.000001371 0.000000291 35 1 -0.000000079 0.000001156 -0.000001436 36 1 -0.000000102 0.000000941 -0.000001785 37 1 -0.000000050 0.000000358 -0.000002421 38 1 -0.000000064 0.000001031 0.000000976 39 1 -0.000000072 0.000001758 0.000000277 40 1 0.000000129 -0.000000763 -0.000000444 41 1 -0.000000154 0.000002170 0.000000142 42 1 -0.000000123 -0.000001455 0.000001749 43 1 0.000000200 -0.000002261 -0.000001035 44 1 -0.000000088 0.000000815 0.000003314 45 1 0.000000128 -0.000001631 -0.000000943 46 1 -0.000000031 0.000000912 -0.000000073 47 1 0.000000107 -0.000000875 -0.000000574 48 1 -0.000000133 0.000001678 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000092 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -2.50D-11 DEPred=-9.12D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00231 0.00252 0.00306 0.00373 0.00587 Eigenvalues --- 0.00784 0.01025 0.01261 0.01507 0.01582 Eigenvalues --- 0.01739 0.01815 0.01918 0.02082 0.02102 Eigenvalues --- 0.02151 0.02163 0.02164 0.02190 0.02200 Eigenvalues --- 0.02212 0.02213 0.02223 0.02247 0.02264 Eigenvalues --- 0.02276 0.02287 0.02296 0.02306 0.02482 Eigenvalues --- 0.02521 0.02664 0.02867 0.03432 0.03832 Eigenvalues --- 0.04788 0.05073 0.05192 0.05584 0.05633 Eigenvalues --- 0.05698 0.05898 0.06407 0.06519 0.06793 Eigenvalues --- 0.08051 0.08163 0.08376 0.09357 0.12560 Eigenvalues --- 0.13781 0.15233 0.15607 0.15948 0.15997 Eigenvalues --- 0.15999 0.16001 0.16003 0.16010 0.16021 Eigenvalues --- 0.16026 0.16068 0.16157 0.16424 0.17255 Eigenvalues --- 0.17501 0.19056 0.20834 0.21825 0.22030 Eigenvalues --- 0.22682 0.22821 0.23219 0.23929 0.24124 Eigenvalues --- 0.24369 0.24553 0.24789 0.24985 0.25017 Eigenvalues --- 0.25196 0.25418 0.25903 0.26703 0.27592 Eigenvalues --- 0.28340 0.29449 0.29536 0.30951 0.31482 Eigenvalues --- 0.31926 0.32773 0.33332 0.33865 0.34517 Eigenvalues --- 0.34568 0.34686 0.34834 0.34928 0.35140 Eigenvalues --- 0.35474 0.35495 0.35517 0.35596 0.35643 Eigenvalues --- 0.35726 0.35776 0.36010 0.36069 0.36344 Eigenvalues --- 0.36589 0.39973 0.40696 0.42011 0.42548 Eigenvalues --- 0.43371 0.43594 0.44148 0.45845 0.46252 Eigenvalues --- 0.46727 0.46847 0.47453 0.47750 0.47830 Eigenvalues --- 0.48010 0.49458 0.50417 0.50703 0.52232 Eigenvalues --- 0.52842 0.53497 0.54734 0.56205 0.61068 Eigenvalues --- 0.63316 0.65037 1.28130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.19673050D-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= 2.31216675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.616543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716854 2.594900 2 9 0 -3.549013 -0.961889 1.776662 3 9 0 -6.994110 -0.947367 -1.385866 4 8 0 -0.814750 0.224927 -1.275974 5 7 0 -2.101905 2.015407 0.698680 6 7 0 1.550928 -1.060918 0.252293 7 7 0 -1.836196 2.723539 -0.423190 8 7 0 -3.642094 3.569137 0.631587 9 7 0 8.616248 1.014753 -1.665547 10 6 0 -1.510495 -0.227558 -0.142384 11 6 0 -0.881037 -1.589884 0.279224 12 6 0 -1.350833 0.812439 0.994245 13 6 0 -2.997672 -0.432035 -0.467443 14 6 0 -0.814498 -2.562926 -0.902283 15 6 0 0.484313 -1.420829 0.894337 16 6 0 -3.942819 -0.785186 0.493555 17 6 0 -3.470374 -0.263540 -1.768785 18 6 0 2.651575 -0.990968 1.079626 19 6 0 -5.287140 -0.963914 0.218984 20 6 0 -4.810638 -0.433418 -2.097500 21 6 0 -3.185551 2.525993 1.302933 22 6 0 2.407048 -1.309665 2.386698 23 6 0 -5.697942 -0.780536 -1.092145 24 6 0 3.945297 -0.575424 0.504097 25 6 0 -2.786454 3.642798 -0.416306 26 6 0 5.143794 -0.717391 1.213507 27 6 0 3.978000 -0.023350 -0.781850 28 6 0 6.346652 -0.308223 0.660804 29 6 0 5.176103 0.387235 -1.344889 30 6 0 6.366443 0.247977 -0.623227 31 6 0 7.610792 0.671975 -1.200508 32 1 0 -1.537709 -2.008204 1.047580 33 1 0 -0.294336 1.072319 1.085261 34 1 0 -1.710227 0.424359 1.946360 35 1 0 -0.148930 -2.172583 -1.672743 36 1 0 -1.807667 -2.710419 -1.333188 37 1 0 -0.435141 -3.531222 -0.567372 38 1 0 -0.997091 1.175213 -1.371436 39 1 0 -2.754331 0.001187 -2.537039 40 1 0 -5.985198 -1.234278 1.000764 41 1 0 -5.166148 -0.300262 -3.111873 42 1 0 -3.593504 2.113631 2.214406 43 1 0 3.090656 -1.315269 3.222513 44 1 0 -2.856897 4.391241 -1.192077 45 1 0 5.146239 -1.162975 2.202296 46 1 0 3.049891 0.079767 -1.331634 47 1 0 7.271352 -0.422607 1.214899 48 1 0 5.194711 0.816614 -2.340180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443019 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066722 3.481445 6.087449 2.960041 0.000000 6 N 2.560455 5.323805 8.701387 3.096035 4.796480 7 N 5.960373 4.621198 6.403623 2.830840 1.353013 8 N 7.148890 4.674405 5.975361 4.776652 2.188781 9 N 9.351760 12.796464 15.735674 9.472028 11.021328 10 C 3.851075 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123266 6.368282 2.390936 3.829437 12 C 3.658198 2.931281 6.372474 2.405504 1.448654 13 C 5.009060 2.370808 4.132867 2.418775 2.855209 14 C 3.924391 4.149414 6.405583 2.812787 5.018130 15 C 1.746809 4.154135 7.832643 3.017669 4.305174 16 C 5.227562 1.353762 3.587325 3.733146 3.357732 17 C 6.243756 3.614426 3.609843 2.744777 3.626939 18 C 2.535818 6.239711 9.955893 4.363790 5.637285 19 C 6.533470 2.333978 2.342982 4.863180 4.387731 20 C 7.389969 4.108542 2.353320 4.132245 4.599196 21 C 5.931042 3.538621 5.813690 4.191224 1.341681 22 C 1.716823 5.997312 10.136335 5.113719 5.851168 23 C 7.488396 3.588988 1.339461 4.989019 4.894470 24 C 3.983694 7.611403 11.107697 5.144634 6.581711 25 C 7.093357 5.156913 6.301907 4.038377 2.088110 26 C 4.710919 8.714460 12.415247 6.526081 7.761017 27 C 4.967475 8.005171 11.027504 4.824547 6.581317 28 C 6.084588 9.979810 13.511969 7.437812 8.762352 29 C 6.286456 9.364393 12.243240 5.993447 7.732820 30 C 6.762837 10.273242 13.435581 7.210835 8.751237 31 C 8.194578 11.665089 14.695571 8.437731 9.987402 32 H 2.779035 2.381529 6.067895 3.302795 4.077928 33 H 3.339739 3.899866 7.421089 2.562095 2.075130 34 H 3.327045 2.309029 6.395685 3.350386 2.059503 35 H 4.385500 4.992468 6.959881 2.519682 5.193940 36 H 4.792730 3.969989 5.478168 3.099261 5.152523 37 H 3.834295 4.668208 7.096923 3.841208 5.928413 38 H 5.211151 4.581488 6.361587 0.972319 2.492373 39 H 6.448614 4.490774 4.494517 2.324289 3.866862 40 H 6.940278 2.571228 2.606957 5.834925 5.072640 41 H 8.342753 5.191402 2.596015 4.751949 5.410382 42 H 5.805432 3.106835 5.822009 4.844732 2.128836 43 H 2.454235 6.804451 11.093918 6.153111 6.665270 44 H 8.042140 6.160230 6.756835 4.640643 3.128827 45 H 4.446120 8.707985 12.661338 7.039746 8.055964 46 H 4.891282 7.368317 10.096530 3.867767 5.865994 47 H 6.788083 10.848350 14.510092 8.485800 9.698884 48 H 7.106959 9.826707 12.352721 6.131578 7.994522 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967694 2.255850 0.000000 9 N 7.609552 10.663817 12.730620 0.000000 10 C 3.197275 2.982266 4.422402 10.315731 0.000000 11 C 2.488973 4.473403 5.862004 10.038162 1.558814 12 C 3.532730 2.428374 3.602885 10.317856 1.548875 13 C 4.647932 3.362832 4.199111 11.764854 1.535959 14 C 3.030563 5.405563 6.924612 10.115401 2.552606 15 C 1.295926 4.929140 6.480435 8.866422 2.545180 16 C 5.505950 4.193976 4.366878 12.869797 2.575182 17 C 5.471201 3.661121 4.525559 12.154469 2.547077 18 C 1.378694 6.016320 7.784958 6.865581 4.404422 19 C 6.838837 5.091042 4.839935 14.169361 3.864693 20 C 6.810640 4.649409 4.983358 13.511664 3.841328 21 C 6.033573 2.199837 1.321850 12.262878 3.532251 22 C 2.313115 6.493637 7.967136 7.770313 4.786894 23 C 7.377821 5.257293 5.110520 14.437725 4.329266 24 C 2.456036 6.720765 8.646511 5.390158 5.504963 25 C 6.433106 1.322148 1.354853 11.768129 4.084454 26 C 3.735054 7.952297 9.793099 4.831895 6.808667 27 C 2.834904 6.440412 8.542225 4.834452 5.529394 28 C 4.871592 8.793499 10.714935 3.509022 7.898505 29 C 4.217823 7.448502 9.580791 3.511581 6.821626 30 C 5.066451 8.570397 10.619580 2.595381 7.905915 31 C 6.468037 9.698387 11.763400 1.159612 9.226412 32 H 3.327087 4.964036 5.975636 10.936278 2.141834 33 H 2.941009 2.716484 4.200882 9.325705 2.162368 34 H 3.963716 3.304068 3.917955 10.955844 2.197212 35 H 2.798407 5.327313 7.104892 9.326710 2.824709 36 H 4.063836 5.509702 6.830688 11.074537 2.769643 37 H 3.273946 6.411379 7.882712 10.188206 3.500171 38 H 3.758880 2.000146 4.091335 9.619176 1.934405 39 H 5.238673 3.566866 4.853719 11.448881 2.708104 40 H 7.575187 5.908145 5.357166 15.012315 4.726863 41 H 7.550849 5.240322 5.595399 13.920330 4.710303 42 H 6.355535 3.227542 2.150854 12.858445 3.921039 43 H 3.355244 7.340094 8.712075 7.736556 5.803123 44 H 7.158293 2.101011 2.148986 11.969039 4.924222 45 H 4.091355 8.411454 10.104198 5.634153 7.119314 46 H 2.461073 5.629267 7.798245 5.654204 4.722912 47 H 5.835864 9.773894 11.635188 3.488798 8.888257 48 H 4.850072 7.532919 9.720953 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908652 3.081563 0.000000 15 C 1.507025 2.892271 3.867347 2.493819 0.000000 16 C 3.173008 3.085691 1.393390 3.859419 4.490452 17 C 3.557835 3.644793 1.394750 3.618243 4.906229 18 C 3.671335 4.390768 5.883861 4.291000 2.217237 19 C 4.450754 4.387593 2.448620 4.880431 5.828768 20 C 4.735820 4.804300 2.438019 4.683213 6.161378 21 C 4.826925 2.529375 3.452457 6.031746 5.404836 22 C 3.915543 4.534746 6.174735 4.771416 2.436475 23 C 5.073289 5.078183 2.793414 5.202018 6.525056 24 C 4.936922 5.496855 7.012080 5.346374 3.584050 25 C 5.612071 3.472980 4.080625 6.529609 6.168956 26 C 6.158955 6.675975 8.318082 6.586639 4.723078 27 C 5.214418 5.678866 6.994704 5.425126 4.119272 28 C 7.350358 7.785779 9.413005 7.668703 5.971554 29 C 6.575385 6.946455 8.261459 6.692282 5.504191 30 C 7.531143 7.905137 9.390065 7.716538 6.299791 31 C 8.911609 9.227535 10.690918 9.029896 7.717183 32 H 1.093884 2.827331 2.628896 2.152374 2.111176 33 H 2.842752 1.091791 3.461502 4.175632 2.618880 34 H 2.743005 1.089171 2.866596 4.223857 3.054092 35 H 2.164646 4.179445 3.549308 1.090393 2.748823 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419336 2.720804 3.771886 3.750696 39 H 3.737923 3.885602 2.128409 3.606945 4.928010 40 H 5.167159 5.066205 3.424111 5.667718 6.473074 41 H 5.614698 5.714450 3.422377 5.379479 7.016630 42 H 4.981810 2.865565 3.745363 6.269514 5.555500 43 H 4.951031 5.405474 7.173814 5.815566 3.496365 44 H 6.468585 4.456013 4.879437 7.253675 7.021179 45 H 6.341019 6.897361 8.601457 6.865031 4.848794 46 H 4.564515 5.031193 6.130399 4.701242 3.713345 47 H 8.288515 8.712985 10.405923 8.628116 6.867541 48 H 7.040400 7.345922 8.495964 7.042686 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791234 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491770 4.159095 6.818425 4.215575 4.791865 22 C 6.646795 7.273686 1.367406 8.001191 8.542297 23 C 2.365358 2.384783 8.629908 1.386161 1.385113 24 C 7.890912 7.762438 1.475678 9.245005 9.135364 25 C 4.666055 4.190038 7.299436 5.280040 4.851729 26 C 9.115342 9.127099 2.510761 10.481137 10.494481 27 C 8.058935 7.517314 2.482091 9.366384 8.896025 28 C 10.301878 10.113303 3.780892 11.660629 11.493870 29 C 9.375989 8.681287 3.761775 10.665400 10.048626 30 C 10.420917 9.916497 4.270237 11.746659 11.294464 31 C 11.767714 11.135096 5.705981 13.078522 12.502737 32 H 2.754500 3.835487 4.311137 3.979365 4.804534 33 H 4.136649 4.474071 3.596607 5.461206 5.726621 34 H 2.925425 4.168168 4.666872 4.207783 5.167314 35 H 4.583809 3.832187 4.100559 5.607202 4.993660 36 H 3.406227 2.990244 5.353786 4.191211 3.845354 37 H 4.579310 4.618850 4.323577 5.545387 5.575182 38 H 3.999834 2.888775 4.900287 5.050725 4.202143 39 H 3.348938 1.083057 6.579396 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389173 4.640249 7.065923 4.039974 5.153776 43 H 7.562934 8.310613 2.211318 8.906857 9.566120 44 H 5.551214 4.730320 8.029450 6.047715 5.283392 45 H 9.255998 9.530188 2.741044 10.622078 10.870138 46 H 7.278562 6.543914 2.668202 8.543991 7.914407 47 H 11.243195 11.149545 4.656573 12.609544 12.527833 48 H 9.700014 8.750824 4.629251 10.935667 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793917 8.835903 0.000000 24 C 7.817027 2.539587 9.776611 0.000000 25 C 2.088616 7.704297 5.338484 7.997313 0.000000 26 C 8.938988 3.035942 11.084370 1.399933 9.195454 27 C 7.884283 3.763268 9.710482 1.399827 7.702734 28 C 9.965340 4.416115 12.180647 2.421252 10.009214 29 C 9.027873 4.946905 10.939489 2.420815 8.652356 30 C 10.006999 5.211784 12.117223 2.794780 9.764382 31 C 11.236797 6.623737 13.388201 4.230548 10.841748 32 H 4.831100 4.224015 4.836644 5.693118 5.969603 33 H 3.243404 3.829499 6.113356 4.585553 3.882360 34 H 2.647157 4.489175 5.156176 5.921541 4.135070 35 H 6.336586 4.874086 5.750341 4.904309 6.507982 36 H 6.022268 5.793400 4.349344 6.405499 6.493233 37 H 6.910329 4.662605 5.961437 5.391941 7.551031 38 H 3.710285 5.646800 5.099113 5.568622 3.194225 39 H 4.615840 7.252679 3.371002 7.380108 4.214247 40 H 4.697762 8.506250 2.160709 9.964713 6.002160 41 H 5.603660 9.413102 2.143075 9.806599 5.336362 42 H 1.080393 6.910518 4.872180 8.184723 3.148067 43 H 7.604659 1.079786 9.805185 2.944073 8.506695 44 H 3.132450 8.545002 5.901593 8.591543 1.080254 45 H 9.156203 2.749306 11.340011 2.161333 9.637435 46 H 7.197618 4.021164 8.793297 2.144979 6.898982 47 H 10.865027 5.081480 13.177752 3.404590 10.970315 48 H 9.296399 5.885193 11.079638 3.404221 8.682604 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140807 8.074818 7.519130 8.387942 33 H 5.726497 4.789515 6.796234 6.025004 6.925637 34 H 6.987007 6.324516 8.191620 7.632512 8.477410 35 H 6.201690 4.737557 7.149397 5.917443 7.029273 36 H 7.666853 6.402988 8.731522 7.639937 8.721939 37 H 6.497207 5.641541 7.608473 6.888026 7.781196 38 H 6.926352 5.151281 7.762806 6.223338 7.459304 39 H 8.772875 6.957411 9.651416 8.028825 9.322666 40 H 11.143020 10.193595 12.371244 11.519810 12.545814 41 H 11.188290 9.440399 12.115186 10.514611 11.810782 42 H 9.238877 8.418545 10.348225 9.620552 10.522992 43 H 2.934099 4.300157 4.263567 5.301770 5.288121 44 H 9.792650 8.146944 10.498735 8.976886 10.127201 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238693 3.322201 0.000000 34 H 9.841010 2.599026 1.779351 0.000000 35 H 8.278152 3.058739 4.261117 4.720134 0.000000 36 H 10.008275 2.496806 4.737950 4.537815 1.776506 37 H 9.099713 2.478570 4.893221 4.857089 1.774729 38 H 8.624275 4.034607 2.557306 3.475646 3.466684 39 H 10.472442 4.285711 4.507766 4.622780 3.501484 40 H 13.904328 4.514566 6.141126 4.681945 6.487687 41 H 12.955646 5.777862 6.575292 6.168808 5.545192 42 H 11.801536 4.751558 3.639204 2.544056 6.733992 43 H 6.629018 5.160644 4.661179 5.263397 5.932405 44 H 11.108803 6.907186 4.771606 5.186597 7.116734 45 H 4.584773 6.835418 5.986999 7.042461 6.638829 46 H 4.601056 5.573721 4.243866 5.789881 3.927072 47 H 2.673484 8.952188 7.713057 9.051031 8.152391 48 H 2.675298 8.048727 6.475236 8.136735 6.159162 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807581 0.000000 39 H 3.114199 4.662203 2.413474 0.000000 40 H 5.007803 6.207909 6.026126 4.947820 0.000000 41 H 4.500219 6.268653 4.752598 2.497633 4.296163 42 H 6.248687 7.041158 4.525511 5.267149 4.289711 43 H 6.833331 5.630712 6.634496 8.310798 9.344188 44 H 7.180137 8.307862 3.719393 4.592605 6.800095 45 H 7.953052 6.665693 7.481924 9.286311 11.196323 46 H 5.601876 5.076297 4.192809 5.928589 9.423356 47 H 9.703372 8.498825 8.809615 10.713121 13.283102 48 H 7.904890 7.330877 6.277378 7.993181 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055521 0.000000 43 H 10.456075 7.579685 0.000000 44 H 5.570320 4.163439 9.350200 0.000000 45 H 11.633142 9.333777 2.299882 10.316068 0.000000 46 H 8.415282 7.800366 4.763197 7.314262 4.292755 47 H 13.169181 11.201635 4.722879 11.469441 2.457480 48 H 10.449417 9.982947 6.317874 8.883945 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406383158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984673950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2382 719. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 -0.000001771 -0.000001239 2 9 0.000000021 -0.000001209 -0.000000510 3 9 0.000000067 0.000000954 -0.000000175 4 8 0.000000116 0.000000793 0.000000318 5 7 0.000000287 -0.000000707 0.000001983 6 7 0.000000028 0.000000030 -0.000000795 7 7 0.000000149 0.000000361 0.000001650 8 7 0.000000169 -0.000000864 0.000002687 9 7 -0.000000008 0.000001269 0.000000334 10 6 -0.000000039 0.000000023 -0.000000185 11 6 -0.000000141 -0.000000146 -0.000000946 12 6 0.000000108 -0.000000757 0.000000727 13 6 -0.000000104 0.000000395 -0.000000344 14 6 0.000000013 0.000000459 -0.000001878 15 6 0.000000179 -0.000000858 -0.000000852 16 6 -0.000000117 -0.000000422 0.000000008 17 6 -0.000000131 0.000001199 0.000000055 18 6 -0.000000315 -0.000000735 -0.000000803 19 6 0.000000327 -0.000000151 -0.000000059 20 6 -0.000000002 0.000001464 0.000000030 21 6 -0.000000329 -0.000000569 0.000001885 22 6 0.000000246 -0.000001934 -0.000000808 23 6 -0.000000352 0.000000781 -0.000000551 24 6 0.000000131 -0.000000351 -0.000000478 25 6 -0.000000414 0.000000535 0.000003157 26 6 0.000000385 -0.000000789 -0.000000536 27 6 -0.000000004 0.000000605 -0.000000621 28 6 -0.000000062 -0.000000472 -0.000000353 29 6 0.000000044 0.000000865 0.000000184 30 6 0.000000156 0.000000612 -0.000000312 31 6 -0.000000523 0.000000621 0.000000342 32 1 0.000000114 -0.000000683 -0.000001268 33 1 0.000000123 -0.000000776 0.000000830 34 1 0.000000074 -0.000001452 0.000000514 35 1 -0.000000068 0.000001178 -0.000001452 36 1 0.000000007 0.000000940 -0.000001715 37 1 -0.000000058 0.000000424 -0.000002372 38 1 -0.000000167 0.000000944 0.000000993 39 1 -0.000000097 0.000001717 0.000000257 40 1 -0.000000027 -0.000000718 -0.000000479 41 1 -0.000000182 0.000002130 0.000000094 42 1 0.000000176 -0.000001533 0.000001686 43 1 0.000000192 -0.000002308 -0.000001059 44 1 -0.000000011 0.000000726 0.000003308 45 1 0.000000077 -0.000001494 -0.000001019 46 1 -0.000000031 0.000000865 -0.000000011 47 1 0.000000025 -0.000000794 -0.000000565 48 1 -0.000000155 0.000001602 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000114 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 19 32 DE= 2.50D-11 DEPred=-3.62D-11 R=-6.92D-01 Trust test=-6.92D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00043 0.00319 0.00330 0.00375 0.00605 Eigenvalues --- 0.00756 0.01020 0.01206 0.01539 0.01555 Eigenvalues --- 0.01804 0.01842 0.01901 0.02094 0.02103 Eigenvalues --- 0.02144 0.02151 0.02165 0.02188 0.02198 Eigenvalues --- 0.02211 0.02218 0.02224 0.02247 0.02263 Eigenvalues --- 0.02275 0.02287 0.02293 0.02306 0.02484 Eigenvalues --- 0.02517 0.02716 0.02882 0.03391 0.03856 Eigenvalues --- 0.04835 0.05065 0.05096 0.05606 0.05632 Eigenvalues --- 0.05700 0.05766 0.06362 0.06460 0.06709 Eigenvalues --- 0.08127 0.08157 0.08330 0.09400 0.12542 Eigenvalues --- 0.14480 0.15173 0.15440 0.15958 0.15996 Eigenvalues --- 0.15998 0.16000 0.16002 0.16009 0.16022 Eigenvalues --- 0.16034 0.16068 0.16164 0.16613 0.17364 Eigenvalues --- 0.17580 0.19243 0.20567 0.21983 0.22414 Eigenvalues --- 0.22732 0.23083 0.23582 0.23895 0.24214 Eigenvalues --- 0.24362 0.24632 0.24822 0.24974 0.25040 Eigenvalues --- 0.25236 0.25558 0.25899 0.26770 0.27754 Eigenvalues --- 0.28805 0.29188 0.30386 0.30720 0.31575 Eigenvalues --- 0.32161 0.32649 0.33796 0.33989 0.34516 Eigenvalues --- 0.34599 0.34675 0.34828 0.34932 0.35388 Eigenvalues --- 0.35471 0.35488 0.35504 0.35604 0.35662 Eigenvalues --- 0.35729 0.35963 0.36039 0.36076 0.36583 Eigenvalues --- 0.36724 0.40658 0.41032 0.42059 0.42617 Eigenvalues --- 0.43368 0.43480 0.44899 0.46032 0.46692 Eigenvalues --- 0.46711 0.47275 0.47323 0.47767 0.47879 Eigenvalues --- 0.47995 0.50019 0.50581 0.51479 0.52728 Eigenvalues --- 0.53482 0.54608 0.55774 0.57993 0.61525 Eigenvalues --- 0.64248 0.66991 1.28119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.33204404D-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: 0.28615 0.71385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 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0.00001 -0.00001 -0.74549 D7 1.36992 -0.00000 -0.00001 0.00000 -0.00000 1.36991 D8 3.03581 -0.00000 -0.00001 0.00001 -0.00001 3.03581 D9 0.01143 0.00000 0.00000 -0.00000 0.00000 0.01143 D10 -1.03237 -0.00000 -0.00000 -0.00000 -0.00000 -1.03237 D11 1.05129 0.00000 -0.00001 0.00000 -0.00000 1.05128 D12 3.11690 0.00000 -0.00000 0.00000 -0.00000 3.11690 D13 1.96475 -0.00000 -0.00002 0.00001 -0.00001 1.96474 D14 -2.23478 -0.00000 -0.00003 0.00001 -0.00001 -2.23479 D15 -0.16916 -0.00000 -0.00003 0.00001 -0.00001 -0.16917 D16 -0.01773 0.00000 -0.00000 0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 -0.00000 0.00000 -0.00000 3.12858 D18 -3.02689 0.00000 0.00002 -0.00001 0.00001 -3.02688 D19 0.11942 0.00000 0.00002 -0.00001 0.00001 0.11943 D20 -0.00584 -0.00000 0.00000 -0.00000 0.00000 -0.00584 D21 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D22 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D23 -3.12669 0.00000 0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 -0.00000 0.00000 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D43 1.20656 -0.00000 0.00001 -0.00001 0.00001 1.20657 D44 -0.89974 -0.00000 0.00001 -0.00001 0.00001 -0.89974 D45 -0.88384 0.00000 0.00001 -0.00000 0.00001 -0.88383 D46 -2.96769 0.00000 0.00001 -0.00001 0.00001 -2.96768 D47 1.20919 0.00000 0.00001 -0.00001 0.00001 1.20920 D48 -3.05982 0.00000 0.00001 -0.00000 0.00001 -3.05982 D49 0.07817 0.00000 0.00001 -0.00000 0.00001 0.07817 D50 1.16152 0.00000 0.00001 -0.00000 0.00001 1.16153 D51 -1.98368 0.00000 0.00001 -0.00000 0.00001 -1.98367 D52 -0.95685 0.00000 0.00001 -0.00000 0.00001 -0.95684 D53 2.18114 0.00000 0.00001 -0.00000 0.00001 2.18115 D54 1.11782 -0.00000 -0.00000 0.00000 0.00000 1.11782 D55 -0.98361 -0.00000 -0.00000 0.00000 0.00000 -0.98361 D56 -3.07332 -0.00000 -0.00000 0.00000 0.00000 -3.07331 D57 -1.06847 0.00000 -0.00000 0.00000 0.00000 -1.06847 D58 3.11329 0.00000 -0.00000 0.00000 0.00000 3.11329 D59 1.02359 0.00000 -0.00000 0.00000 0.00000 1.02359 D60 -3.12315 0.00000 -0.00000 0.00000 0.00000 -3.12315 D61 1.05861 0.00000 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0.00000 0.00000 0.00308 D80 -3.13673 0.00000 0.00000 -0.00000 0.00000 -3.13673 D81 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13423 0.00000 -0.00000 0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 -0.00000 0.00000 -0.00000 0.00401 D86 -3.12286 -0.00000 -0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 -0.00000 0.00000 0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 0.00000 -0.00000 0.00373 D89 -2.93235 -0.00000 -0.00003 -0.00001 -0.00004 -2.93239 D90 0.21106 -0.00000 -0.00003 -0.00001 -0.00004 0.21102 D91 0.22477 -0.00000 -0.00003 -0.00001 -0.00004 0.22473 D92 -2.91501 -0.00000 -0.00003 -0.00001 -0.00004 -2.91505 D93 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12981 0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 -0.00000 0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.598570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716876 2.594892 2 9 0 -3.549012 -0.961871 1.776663 3 9 0 -6.994110 -0.947349 -1.385864 4 8 0 -0.814747 0.224928 -1.275976 5 7 0 -2.101900 2.015404 0.698687 6 7 0 1.550927 -1.060919 0.252292 7 7 0 -1.836198 2.723540 -0.423182 8 7 0 -3.642102 3.569123 0.631599 9 7 0 8.616244 1.014763 -1.665545 10 6 0 -1.510492 -0.227558 -0.142386 11 6 0 -0.881038 -1.589886 0.279218 12 6 0 -1.350825 0.812437 0.994245 13 6 0 -2.997670 -0.432030 -0.467444 14 6 0 -0.814500 -2.562926 -0.902290 15 6 0 0.484312 -1.420836 0.894332 16 6 0 -3.942818 -0.785172 0.493555 17 6 0 -3.470371 -0.263538 -1.768787 18 6 0 2.651575 -0.990975 1.079624 19 6 0 -5.287140 -0.963895 0.218985 20 6 0 -4.810637 -0.433412 -2.097501 21 6 0 -3.185549 2.525980 1.302943 22 6 0 2.407049 -1.309685 2.386693 23 6 0 -5.697941 -0.780522 -1.092144 24 6 0 3.945296 -0.575427 0.504097 25 6 0 -2.786463 3.642793 -0.416295 26 6 0 5.143789 -0.717356 1.213522 27 6 0 3.978003 -0.023385 -0.781864 28 6 0 6.346646 -0.308185 0.660819 29 6 0 5.176105 0.387202 -1.344903 30 6 0 6.366440 0.247981 -0.623226 31 6 0 7.610789 0.671982 -1.200507 32 1 0 -1.537711 -2.008206 1.047574 33 1 0 -0.294327 1.072317 1.085254 34 1 0 -1.710211 0.424355 1.946361 35 1 0 -0.148929 -2.172584 -1.672748 36 1 0 -1.807669 -2.710415 -1.333197 37 1 0 -0.435147 -3.531224 -0.567381 38 1 0 -0.997089 1.175213 -1.371438 39 1 0 -2.754327 0.001182 -2.537042 40 1 0 -5.985199 -1.234253 1.000767 41 1 0 -5.166146 -0.300260 -3.111875 42 1 0 -3.593498 2.113614 2.214415 43 1 0 3.090656 -1.315301 3.222508 44 1 0 -2.856912 4.391236 -1.192064 45 1 0 5.146232 -1.162911 2.202324 46 1 0 3.049898 0.079705 -1.331659 47 1 0 7.271343 -0.422540 1.214926 48 1 0 5.194716 0.816555 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066728 3.481427 6.087445 2.960044 0.000000 6 N 2.560455 5.323805 8.701386 3.096033 4.796475 7 N 5.960384 4.621180 6.403612 2.830845 1.353013 8 N 7.148896 4.674370 5.975336 4.776653 2.188781 9 N 9.351762 12.796458 15.735669 9.472022 11.021319 10 C 3.851078 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123273 6.368281 2.390936 3.829435 12 C 3.658205 2.931276 6.372475 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924387 4.149425 6.405585 2.812787 5.018130 15 C 1.746808 4.154138 7.832643 3.017671 4.305174 16 C 5.227565 1.353762 3.587325 3.733145 3.357721 17 C 6.243756 3.614425 3.609843 2.744777 3.626944 18 C 2.535818 6.239711 9.955892 4.363790 5.637282 19 C 6.533472 2.333978 2.342982 4.863179 4.387721 20 C 7.389969 4.108542 2.353320 4.132245 4.599198 21 C 5.931045 3.538590 5.813676 4.191225 1.341681 22 C 1.716823 5.997314 10.136334 5.113722 5.851171 23 C 7.488396 3.588989 1.339461 4.989019 4.894466 24 C 3.983695 7.611401 11.107695 5.144632 6.581706 25 C 7.093367 5.156886 6.301885 4.038380 2.088110 26 C 4.710919 8.714454 12.415245 6.526075 7.760995 27 C 4.967477 8.005172 11.027502 4.824548 6.581330 28 C 6.084589 9.979803 13.511966 7.437805 8.762330 29 C 6.286458 9.364392 12.243237 5.993446 7.732830 30 C 6.762839 10.273238 13.435578 7.210830 8.751230 31 C 8.194579 11.665084 14.695566 8.437725 9.987394 32 H 2.779034 2.381537 6.067893 3.302794 4.077925 33 H 3.339753 3.899865 7.421089 2.562091 2.075130 34 H 3.327044 2.309027 6.395693 3.350386 2.059502 35 H 4.385495 4.992477 6.959885 2.519683 5.193943 36 H 4.792728 3.970002 5.478171 3.099259 5.152523 37 H 3.834288 4.668219 7.096923 3.841209 5.928413 38 H 5.211159 4.581483 6.361583 0.972319 2.492377 39 H 6.448614 4.490774 4.494517 2.324289 3.866872 40 H 6.940281 2.571228 2.606957 5.834925 5.072627 41 H 8.342752 5.191402 2.596015 4.751949 5.410387 42 H 5.805430 3.106800 5.821998 4.844731 2.128836 43 H 2.454235 6.804453 11.093917 6.153116 6.665276 44 H 8.042151 6.160203 6.756808 4.640646 3.128827 45 H 4.446120 8.707977 12.661337 7.039740 8.055931 46 H 4.891284 7.368322 10.096528 3.867774 5.866026 47 H 6.788083 10.848341 14.510089 8.485791 9.698853 48 H 7.106961 9.826708 12.352717 6.131578 7.994542 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967690 2.255850 0.000000 9 N 7.609551 10.663814 12.730619 0.000000 10 C 3.197272 2.982266 4.422397 10.315724 0.000000 11 C 2.488973 4.473404 5.861997 10.038161 1.558814 12 C 3.532721 2.428374 3.602884 10.317843 1.548875 13 C 4.647930 3.362826 4.199096 11.764848 1.535959 14 C 3.030566 5.405565 6.924606 10.115402 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545180 16 C 5.505949 4.193962 4.366849 12.869791 2.575182 17 C 5.471198 3.661122 4.525553 12.154463 2.547077 18 C 1.378694 6.016324 7.784959 6.865582 4.404420 19 C 6.838836 5.091028 4.839902 14.169356 3.864693 20 C 6.810637 4.649406 4.983347 13.511659 3.841328 21 C 6.033566 2.199837 1.321850 12.262872 3.532246 22 C 2.313114 6.493647 7.967141 7.770315 4.786896 23 C 7.377820 5.257283 5.110497 14.437720 4.329266 24 C 2.456036 6.720767 8.646511 5.390158 5.504960 25 C 6.433107 1.322148 1.354853 11.768131 4.084451 26 C 3.735058 7.952282 9.793080 4.831895 6.808660 27 C 2.834899 6.440434 8.542247 4.834452 5.529394 28 C 4.871594 8.793484 10.714918 3.509022 7.898498 29 C 4.217819 7.448519 9.580811 3.511581 6.821624 30 C 5.066450 8.570396 10.619580 2.595381 7.905910 31 C 6.468036 9.698385 11.763400 1.159612 9.226405 32 H 3.327088 4.964034 5.975624 10.936278 2.141834 33 H 2.941000 2.716483 4.200885 9.325690 2.162367 34 H 3.963701 3.304068 3.917954 10.955826 2.197212 35 H 2.798409 5.327318 7.104890 9.326709 2.824710 36 H 4.063838 5.509701 6.830678 11.074537 2.769643 37 H 3.273952 6.411382 7.882705 10.188212 3.500171 38 H 3.758879 2.000152 4.091339 9.619170 1.934404 39 H 5.238669 3.566876 4.853724 11.448875 2.708103 40 H 7.575187 5.908127 5.357127 15.012310 4.726863 41 H 7.550847 5.240324 5.595394 13.920325 4.710303 42 H 6.355524 3.227543 2.150854 12.858436 3.921034 43 H 3.355244 7.340108 8.712085 7.736561 5.803125 44 H 7.158296 2.101011 2.148986 11.969046 4.924219 45 H 4.091362 8.411428 10.104164 5.634152 7.119306 46 H 2.461064 5.629310 7.798287 5.654204 4.722917 47 H 5.835867 9.773869 11.635158 3.488798 8.888247 48 H 4.850067 7.532949 9.720988 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081564 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173011 3.085689 1.393390 3.859426 4.490454 17 C 3.557832 3.644797 1.394750 3.618239 4.906227 18 C 3.671335 4.390762 5.883860 4.291001 2.217238 19 C 4.450756 4.387592 2.448620 4.880437 5.828769 20 C 4.735818 4.804304 2.438019 4.683211 6.161376 21 C 4.826918 2.529375 3.452447 6.031740 5.404832 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202020 6.525056 24 C 4.936922 5.496845 7.012078 5.346376 3.584050 25 C 5.612068 3.472980 4.080613 6.529607 6.168959 26 C 6.158959 6.675954 8.318078 6.586653 4.723081 27 C 5.214413 5.678870 6.994703 5.425113 4.119270 28 C 7.350360 7.785758 9.413000 7.668714 5.971556 29 C 6.575380 6.946456 8.261457 6.692272 5.504189 30 C 7.531142 7.905125 9.390061 7.716539 6.299791 31 C 8.911608 9.227523 10.690913 9.029898 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842754 1.091791 3.461501 4.175632 2.618882 34 H 2.743002 1.089171 2.866601 4.223855 3.054083 35 H 2.164646 4.179444 3.549311 1.090393 2.748822 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771886 3.750699 39 H 3.737918 3.885607 2.128409 3.606936 4.928007 40 H 5.167162 5.066203 3.424111 5.667727 6.473076 41 H 5.614695 5.714455 3.422377 5.379474 7.016628 42 H 4.981800 2.865564 3.745354 6.269505 5.555492 43 H 4.951031 5.405477 7.173816 5.815563 3.496365 44 H 6.468583 4.456012 4.879424 7.253674 7.021183 45 H 6.341027 6.897333 8.601452 6.865056 4.848800 46 H 4.564506 5.031211 6.130401 4.701215 3.713340 47 H 8.288519 8.712958 10.405916 8.628134 6.867544 48 H 7.040392 7.345929 8.495963 7.042668 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791232 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491747 4.159093 6.818421 4.215552 4.791861 22 C 6.646796 7.273686 1.367406 8.001192 8.542297 23 C 2.365358 2.384783 8.629907 1.386162 1.385113 24 C 7.890910 7.762435 1.475678 9.245003 9.135362 25 C 4.666032 4.190034 7.299441 5.280013 4.851719 26 C 9.115338 9.127096 2.510762 10.481134 10.494479 27 C 8.058935 7.517311 2.482092 9.366383 8.896022 28 C 10.301872 10.113299 3.780893 11.660624 11.493867 29 C 9.375988 8.681284 3.761776 10.665398 10.048623 30 C 10.420913 9.916492 4.270238 11.746655 11.294460 31 C 11.767709 11.135090 5.705981 13.078517 12.502732 32 H 2.754503 3.835483 4.311138 3.979367 4.804530 33 H 4.136649 4.474071 3.596602 5.461205 5.726622 34 H 2.925429 4.168175 4.666859 4.207788 5.167323 35 H 4.583816 3.832186 4.100559 5.607209 4.993661 36 H 3.406236 2.990238 5.353787 4.191220 3.845350 37 H 4.579316 4.618845 4.323580 5.545393 5.575178 38 H 3.999829 2.888774 4.900289 5.050720 4.202141 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389151 4.640248 7.065915 4.039953 5.153774 43 H 7.562935 8.310614 2.211319 8.906857 9.566120 44 H 5.551190 4.730313 8.029458 6.047685 5.283378 45 H 9.255993 9.530186 2.741045 10.622075 10.870138 46 H 7.278565 6.543914 2.668202 8.543992 7.914405 47 H 11.243188 11.149540 4.656573 12.609538 12.527830 48 H 9.700014 8.750820 4.629251 10.935665 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793903 8.835903 0.000000 24 C 7.817022 2.539589 9.776609 0.000000 25 C 2.088616 7.704307 5.338463 7.997317 0.000000 26 C 8.938965 3.035940 11.084368 1.399933 9.195439 27 C 7.884298 3.763272 9.710481 1.399827 7.702760 28 C 9.965318 4.416115 12.180644 2.421252 10.009200 29 C 9.027886 4.946909 10.939486 2.420815 8.652380 30 C 10.006993 5.211787 12.117220 2.794780 9.764385 31 C 11.236791 6.623739 13.388197 4.230548 10.841750 32 H 4.831089 4.224015 4.836643 5.693118 5.969596 33 H 3.243407 3.829506 6.113356 4.585544 3.882362 34 H 2.647157 4.489167 5.156184 5.921525 4.135070 35 H 6.336584 4.874083 5.750345 4.904309 6.507984 36 H 6.022260 5.793399 4.349346 6.405500 6.493227 37 H 6.910321 4.662603 5.961438 5.391947 7.551028 38 H 3.710288 5.646807 5.099109 5.568622 3.194230 39 H 4.615847 7.252678 3.371002 7.380105 4.214253 40 H 4.697734 8.506251 2.160709 9.964711 6.002129 41 H 5.603660 9.413101 2.143075 9.806597 5.336357 42 H 1.080393 6.910515 4.872169 8.184714 3.148067 43 H 7.604665 1.079786 9.805185 2.944075 8.506709 44 H 3.132450 8.545016 5.901569 8.591550 1.080254 45 H 9.156166 2.749301 11.340010 2.161333 9.637406 46 H 7.197652 4.021170 8.793296 2.144979 6.899029 47 H 10.864995 5.081478 13.177748 3.404590 10.970290 48 H 9.296424 5.885198 11.079634 3.404221 8.682642 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140803 8.074822 7.519126 8.387942 33 H 5.726473 4.789520 6.796209 6.025004 6.925623 34 H 6.986979 6.324513 8.191592 7.632506 8.477393 35 H 6.201703 4.737542 7.149407 5.917430 7.029273 36 H 7.666866 6.402976 8.731533 7.639925 8.721939 37 H 6.497230 5.641528 7.608494 6.888016 7.781202 38 H 6.926343 5.151289 7.762796 6.223343 7.459300 39 H 8.772871 6.957408 9.651411 8.028820 9.322661 40 H 11.143017 10.193595 12.371240 11.519809 12.545811 41 H 11.188288 9.440396 12.115183 10.514606 11.810778 42 H 9.238851 8.418556 10.348200 9.620560 10.522983 43 H 2.934095 4.300165 4.263566 5.301778 5.288126 44 H 9.792639 8.146975 10.498725 8.976915 10.127209 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238679 3.322205 0.000000 34 H 9.840992 2.599024 1.779351 0.000000 35 H 8.278152 3.058740 4.261115 4.720132 0.000000 36 H 10.008274 2.496807 4.737950 4.537817 1.776506 37 H 9.099719 2.478570 4.893222 4.857086 1.774729 38 H 8.624269 4.034606 2.557303 3.475647 3.466686 39 H 10.472436 4.285704 4.507766 4.622787 3.501479 40 H 13.904324 4.514570 6.141126 4.681949 6.487696 41 H 12.955641 5.777857 6.575293 6.168817 5.545191 42 H 11.801527 4.751544 3.639208 2.544056 6.733987 43 H 6.629023 5.160644 4.661190 5.263391 5.932401 44 H 11.108811 6.907179 4.771608 5.186597 7.116738 45 H 4.584772 6.835427 5.986967 7.042424 6.638852 46 H 4.601056 5.573713 4.243889 5.789891 3.927040 47 H 2.673484 8.952194 7.713026 9.050996 8.152408 48 H 2.675298 8.048720 6.475244 8.136737 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114187 4.662194 2.413476 0.000000 40 H 5.007814 6.207917 6.026120 4.947820 0.000000 41 H 4.500212 6.268646 4.752597 2.497633 4.296163 42 H 6.248679 7.041147 4.525514 5.267155 4.289683 43 H 6.833329 5.630707 6.634506 8.310798 9.344188 44 H 7.180131 8.307861 3.719397 4.592610 6.800060 45 H 7.953075 6.665730 7.481912 9.286309 11.196320 46 H 5.601850 5.076265 4.192831 5.928587 9.423358 47 H 9.703388 8.498854 8.809601 10.713116 13.283096 48 H 7.904870 7.330856 6.277388 7.993176 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055524 0.000000 43 H 10.456075 7.579685 0.000000 44 H 5.570312 4.163439 9.350218 0.000000 45 H 11.633143 9.333737 2.299866 10.316043 0.000000 46 H 8.415279 7.800394 4.763207 7.314314 4.292755 47 H 13.169179 11.201599 4.722874 11.469420 2.457479 48 H 10.449412 9.982967 6.317884 8.883991 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413053103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991343418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000076 -0.000001739 -0.000001233 2 9 0.000000084 -0.000001278 -0.000000462 3 9 0.000000012 0.000000948 -0.000000220 4 8 -0.000000032 0.000000876 0.000000257 5 7 0.000000214 -0.000000496 0.000001461 6 7 0.000000083 -0.000000228 -0.000000780 7 7 -0.000000097 0.000000141 0.000002096 8 7 -0.000000154 -0.000000378 0.000002738 9 7 0.000000008 0.000001223 0.000000312 10 6 0.000000013 0.000000108 0.000000089 11 6 0.000000001 -0.000000175 -0.000000973 12 6 0.000000019 -0.000000602 0.000000737 13 6 0.000000006 0.000000298 -0.000000139 14 6 0.000000007 0.000000540 -0.000001782 15 6 -0.000000028 -0.000000802 -0.000000861 16 6 -0.000000105 -0.000000450 -0.000000194 17 6 -0.000000172 0.000001245 -0.000000004 18 6 0.000000031 -0.000000681 -0.000000760 19 6 0.000000122 -0.000000178 -0.000000311 20 6 -0.000000134 0.000001444 0.000000048 21 6 0.000000146 -0.000000987 0.000002009 22 6 0.000000196 -0.000001764 -0.000001002 23 6 -0.000000106 0.000000758 -0.000000272 24 6 0.000000022 -0.000000365 -0.000000505 25 6 0.000000062 0.000000281 0.000002929 26 6 0.000000096 -0.000000867 -0.000000660 27 6 0.000000011 0.000000596 -0.000000277 28 6 0.000000056 -0.000000538 -0.000000409 29 6 -0.000000109 0.000000965 0.000000100 30 6 0.000000030 0.000000511 -0.000000182 31 6 -0.000000295 0.000000753 0.000000253 32 1 0.000000091 -0.000000724 -0.000001286 33 1 -0.000000006 -0.000000803 0.000000855 34 1 0.000000117 -0.000001421 0.000000436 35 1 -0.000000075 0.000001165 -0.000001465 36 1 -0.000000044 0.000000924 -0.000001747 37 1 -0.000000039 0.000000404 -0.000002388 38 1 -0.000000121 0.000000946 0.000000965 39 1 -0.000000099 0.000001787 0.000000225 40 1 0.000000044 -0.000000746 -0.000000505 41 1 -0.000000159 0.000002167 0.000000108 42 1 0.000000091 -0.000001577 0.000001759 43 1 0.000000198 -0.000002275 -0.000001018 44 1 -0.000000068 0.000000815 0.000003304 45 1 0.000000111 -0.000001585 -0.000001030 46 1 -0.000000029 0.000000970 -0.000000001 47 1 0.000000064 -0.000000883 -0.000000601 48 1 -0.000000135 0.000001675 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000000919 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 0.000000044 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 19 33 DE= -2.55D-11 DEPred=-6.60D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00116 0.00287 0.00330 0.00350 0.00601 Eigenvalues --- 0.00786 0.01022 0.01293 0.01514 0.01586 Eigenvalues --- 0.01741 0.01808 0.01911 0.02082 0.02102 Eigenvalues --- 0.02149 0.02152 0.02164 0.02190 0.02194 Eigenvalues --- 0.02211 0.02212 0.02220 0.02238 0.02257 Eigenvalues --- 0.02275 0.02287 0.02296 0.02304 0.02495 Eigenvalues --- 0.02517 0.02668 0.02884 0.03429 0.03845 Eigenvalues --- 0.04847 0.05046 0.05116 0.05558 0.05633 Eigenvalues --- 0.05697 0.05884 0.06415 0.06512 0.06789 Eigenvalues --- 0.08106 0.08160 0.08341 0.09344 0.12433 Eigenvalues --- 0.13884 0.15053 0.15393 0.15938 0.15997 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16021 Eigenvalues --- 0.16066 0.16074 0.16146 0.16344 0.17117 Eigenvalues --- 0.17573 0.18727 0.20714 0.21848 0.22063 Eigenvalues --- 0.22703 0.22879 0.23122 0.23972 0.24123 Eigenvalues --- 0.24349 0.24425 0.24795 0.24982 0.25014 Eigenvalues --- 0.25170 0.25430 0.25902 0.26790 0.27283 Eigenvalues --- 0.28233 0.29209 0.29609 0.30913 0.31433 Eigenvalues --- 0.31839 0.32661 0.32894 0.33898 0.34516 Eigenvalues --- 0.34568 0.34672 0.34826 0.34941 0.35052 Eigenvalues --- 0.35470 0.35490 0.35504 0.35595 0.35642 Eigenvalues --- 0.35712 0.35744 0.36007 0.36054 0.36318 Eigenvalues --- 0.36494 0.40154 0.40828 0.42025 0.42535 Eigenvalues --- 0.43062 0.43690 0.44240 0.45847 0.46276 Eigenvalues --- 0.46718 0.46831 0.47407 0.47773 0.47801 Eigenvalues --- 0.47980 0.49151 0.50234 0.50737 0.51931 Eigenvalues --- 0.52775 0.53498 0.54844 0.55926 0.60959 Eigenvalues --- 0.62817 0.65123 1.28111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.67796010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73832 0.26168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 -0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 -0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 -0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 0.00000 1.92204 A31 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 -0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 -0.00000 0.00000 0.00000 1.89322 A36 1.98573 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1.92894 A55 2.14085 0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.242395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716876 2.594893 2 9 0 -3.549013 -0.961866 1.776665 3 9 0 -6.994111 -0.947349 -1.385862 4 8 0 -0.814747 0.224925 -1.275978 5 7 0 -2.101897 2.015405 0.698684 6 7 0 1.550926 -1.060920 0.252292 7 7 0 -1.836198 2.723538 -0.423188 8 7 0 -3.642098 3.569125 0.631596 9 7 0 8.616243 1.014770 -1.665540 10 6 0 -1.510492 -0.227559 -0.142386 11 6 0 -0.881039 -1.589887 0.279219 12 6 0 -1.350823 0.812438 0.994243 13 6 0 -2.997670 -0.432031 -0.467444 14 6 0 -0.814501 -2.562928 -0.902288 15 6 0 0.484312 -1.420838 0.894333 16 6 0 -3.942819 -0.785170 0.493557 17 6 0 -3.470371 -0.263542 -1.768787 18 6 0 2.651575 -0.990975 1.079624 19 6 0 -5.287141 -0.963893 0.218987 20 6 0 -4.810637 -0.433416 -2.097501 21 6 0 -3.185545 2.525983 1.302940 22 6 0 2.407050 -1.309687 2.386693 23 6 0 -5.697942 -0.780522 -1.092143 24 6 0 3.945296 -0.575426 0.504097 25 6 0 -2.786462 3.642792 -0.416300 26 6 0 5.143790 -0.717367 1.213518 27 6 0 3.978001 -0.023373 -0.781859 28 6 0 6.346647 -0.308195 0.660816 29 6 0 5.176103 0.387216 -1.344897 30 6 0 6.366439 0.247984 -0.623224 31 6 0 7.610787 0.671987 -1.200503 32 1 0 -1.537712 -2.008206 1.047576 33 1 0 -0.294326 1.072317 1.085251 34 1 0 -1.710210 0.424356 1.946360 35 1 0 -0.148929 -2.172588 -1.672746 36 1 0 -1.807669 -2.710416 -1.333196 37 1 0 -0.435150 -3.531227 -0.567376 38 1 0 -0.997091 1.175209 -1.371442 39 1 0 -2.754327 0.001175 -2.537043 40 1 0 -5.985200 -1.234248 1.000769 41 1 0 -5.166146 -0.300266 -3.111875 42 1 0 -3.593492 2.113620 2.214415 43 1 0 3.090658 -1.315301 3.222507 44 1 0 -2.856911 4.391233 -1.192071 45 1 0 5.146233 -1.162932 2.202315 46 1 0 3.049895 0.079725 -1.331651 47 1 0 7.271344 -0.422558 1.214919 48 1 0 5.194713 0.816579 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066729 3.481427 6.087446 2.960044 0.000000 6 N 2.560455 5.323806 8.701386 3.096032 4.796474 7 N 5.960386 4.621178 6.403610 2.830844 1.353013 8 N 7.148897 4.674369 5.975338 4.776654 2.188782 9 N 9.351761 12.796458 15.735669 9.472021 11.021314 10 C 3.851079 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123274 6.368281 2.390936 3.829436 12 C 3.658206 2.931276 6.372476 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855207 14 C 3.924387 4.149427 6.405586 2.812787 5.018131 15 C 1.746808 4.154140 7.832643 3.017671 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357721 17 C 6.243757 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239712 9.955892 4.363789 5.637281 19 C 6.533473 2.333978 2.342982 4.863179 4.387721 20 C 7.389969 4.108542 2.353320 4.132245 4.599200 21 C 5.931046 3.538590 5.813680 4.191226 1.341681 22 C 1.716823 5.997316 10.136335 5.113723 5.851172 23 C 7.488397 3.588989 1.339461 4.989019 4.894467 24 C 3.983694 7.611401 11.107695 5.144632 6.581703 25 C 7.093368 5.156884 6.301885 4.038381 2.088110 26 C 4.710919 8.714456 12.415245 6.526076 7.760997 27 C 4.967476 8.005171 11.027502 4.824546 6.581321 28 C 6.084588 9.979804 13.511966 7.437805 8.762331 29 C 6.286457 9.364391 12.243237 5.993444 7.732820 30 C 6.762838 10.273237 13.435578 7.210829 8.751225 31 C 8.194578 11.665083 14.695566 8.437724 9.987389 32 H 2.779034 2.381539 6.067893 3.302794 4.077925 33 H 3.339754 3.899864 7.421090 2.562091 2.075130 34 H 3.327045 2.309027 6.395693 3.350386 2.059503 35 H 4.385494 4.992480 6.959888 2.519684 5.193944 36 H 4.792728 3.970005 5.478171 3.099258 5.152523 37 H 3.834287 4.668221 7.096923 3.841209 5.928413 38 H 5.211161 4.581482 6.361581 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866874 40 H 6.940283 2.571228 2.606956 5.834925 5.072627 41 H 8.342752 5.191402 2.596015 4.751949 5.410389 42 H 5.805430 3.106801 5.822004 4.844732 2.128836 43 H 2.454235 6.804455 11.093918 6.153117 6.665277 44 H 8.042152 6.160201 6.756807 4.640647 3.128827 45 H 4.446119 8.707980 12.661337 7.039741 8.055937 46 H 4.891284 7.368320 10.096528 3.867770 5.866011 47 H 6.788082 10.848343 14.510089 8.485792 9.698857 48 H 7.106960 9.826706 12.352717 6.131576 7.994529 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609551 10.663810 12.730613 0.000000 10 C 3.197271 2.982266 4.422398 10.315723 0.000000 11 C 2.488973 4.473404 5.861998 10.038162 1.558814 12 C 3.532720 2.428374 3.602885 10.317839 1.548875 13 C 4.647930 3.362825 4.199098 11.764848 1.535959 14 C 3.030566 5.405565 6.924607 10.115404 2.552607 15 C 1.295926 4.929146 6.480433 8.866422 2.545181 16 C 5.505950 4.193961 4.366850 12.869791 2.575183 17 C 5.471198 3.661121 4.525557 12.154464 2.547077 18 C 1.378694 6.016324 7.784958 6.865581 4.404420 19 C 6.838837 5.091025 4.839903 14.169355 3.864693 20 C 6.810637 4.649405 4.983351 13.511660 3.841329 21 C 6.033564 2.199837 1.321850 12.262865 3.532247 22 C 2.313115 6.493649 7.967142 7.770314 4.786896 23 C 7.377820 5.257281 5.110499 14.437720 4.329266 24 C 2.456036 6.720766 8.646508 5.390157 5.504959 25 C 6.433106 1.322148 1.354853 11.768125 4.084451 26 C 3.735057 7.952286 9.793083 4.831895 6.808660 27 C 2.834901 6.440425 8.542237 4.834451 5.529392 28 C 4.871593 8.793487 10.714919 3.509022 7.898498 29 C 4.217821 7.448511 9.580800 3.511581 6.821623 30 C 5.066451 8.570393 10.619575 2.595380 7.905909 31 C 6.468037 9.698382 11.763394 1.159612 9.226405 32 H 3.327088 4.964034 5.975625 10.936278 2.141834 33 H 2.940999 2.716485 4.200885 9.325685 2.162367 34 H 3.963700 3.304068 3.917954 10.955822 2.197212 35 H 2.798408 5.327319 7.104892 9.326711 2.824711 36 H 4.063838 5.509700 6.830679 11.074539 2.769643 37 H 3.273954 6.411381 7.882705 10.188217 3.500171 38 H 3.758880 2.000152 4.091339 9.619170 1.934404 39 H 5.238668 3.566876 4.853728 11.448876 2.708103 40 H 7.575188 5.908125 5.357127 15.012310 4.726863 41 H 7.550846 5.240323 5.595399 13.920326 4.710303 42 H 6.355523 3.227542 2.150854 12.858428 3.921035 43 H 3.355244 7.340110 8.712086 7.736558 5.803126 44 H 7.158295 2.101010 2.148986 11.969041 4.924218 45 H 4.091360 8.411436 10.104172 5.634152 7.119307 46 H 2.461068 5.629295 7.798271 5.654204 4.722913 47 H 5.835866 9.773875 11.635163 3.488798 8.888248 48 H 4.850069 7.532936 9.720971 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859427 4.490455 17 C 3.557832 3.644798 1.394750 3.618238 4.906227 18 C 3.671335 4.390761 5.883860 4.291001 2.217238 19 C 4.450756 4.387592 2.448620 4.880439 5.828770 20 C 4.735818 4.804304 2.438019 4.683211 6.161376 21 C 4.826919 2.529375 3.452449 6.031742 5.404832 22 C 3.915543 4.534748 6.174737 4.771414 2.436475 23 C 5.073289 5.078185 2.793414 5.202021 6.525056 24 C 4.936922 5.496843 7.012078 5.346377 3.584050 25 C 5.612068 3.472980 4.080613 6.529608 6.168959 26 C 6.158958 6.675956 8.318078 6.586650 4.723080 27 C 5.214415 5.678863 6.994702 5.425119 4.119271 28 C 7.350360 7.785759 9.413000 7.668712 5.971556 29 C 6.575382 6.946449 8.261456 6.692278 5.504190 30 C 7.531143 7.905122 9.390061 7.716541 6.299791 31 C 8.911608 9.227519 10.690912 9.029900 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618882 34 H 2.743002 1.089171 2.866601 4.223856 3.054084 35 H 2.164646 4.179445 3.549313 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720799 3.771885 3.750700 39 H 3.737917 3.885608 2.128408 3.606935 4.928006 40 H 5.167164 5.066203 3.424111 5.667729 6.473078 41 H 5.614694 5.714456 3.422377 5.379474 7.016628 42 H 4.981802 2.865564 3.745358 6.269508 5.555492 43 H 4.951031 5.405478 7.173817 5.815562 3.496365 44 H 6.468583 4.456012 4.879424 7.253674 7.021184 45 H 6.341024 6.897338 8.601453 6.865049 4.848798 46 H 4.564510 5.031200 6.130399 4.701226 3.713342 47 H 8.288518 8.712961 10.405916 8.628130 6.867543 48 H 7.040395 7.345920 8.495962 7.042677 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791232 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491748 4.159097 6.818419 4.215554 4.791865 22 C 6.646797 7.273686 1.367406 8.001193 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890910 7.762435 1.475678 9.245003 9.135362 25 C 4.666032 4.190036 7.299440 5.280012 4.851721 26 C 9.115339 9.127095 2.510762 10.481134 10.494479 27 C 8.058934 7.517311 2.482092 9.366383 8.896022 28 C 10.301873 10.113299 3.780892 11.660625 11.493867 29 C 9.375987 8.681284 3.761776 10.665397 10.048623 30 C 10.420912 9.916492 4.270238 11.746655 11.294461 31 C 11.767709 11.135091 5.705981 13.078517 12.502732 32 H 2.754504 3.835482 4.311138 3.979367 4.804530 33 H 4.136649 4.474071 3.596601 5.461205 5.726623 34 H 2.925429 4.168176 4.666858 4.207789 5.167324 35 H 4.583819 3.832188 4.100557 5.607212 4.993662 36 H 3.406239 2.990236 5.353787 4.191222 3.845349 37 H 4.579317 4.618844 4.323581 5.545393 5.575177 38 H 3.999827 2.888772 4.900290 5.050717 4.202139 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389154 4.640253 7.065913 4.039957 5.153780 43 H 7.562936 8.310615 2.211318 8.906859 9.566121 44 H 5.551188 4.730314 8.029458 6.047684 5.283379 45 H 9.255994 9.530185 2.741044 10.622076 10.870137 46 H 7.278563 6.543913 2.668203 8.543991 7.914405 47 H 11.243189 11.149540 4.656573 12.609539 12.527830 48 H 9.700012 8.750820 4.629251 10.935664 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793907 8.835904 0.000000 24 C 7.817019 2.539588 9.776609 0.000000 25 C 2.088616 7.704309 5.338463 7.997315 0.000000 26 C 8.938967 3.035939 11.084368 1.399933 9.195443 27 C 7.884288 3.763272 9.710481 1.399827 7.702750 28 C 9.965319 4.416114 12.180644 2.421252 10.009203 29 C 9.027875 4.946908 10.939486 2.420815 8.652370 30 C 10.006988 5.211785 12.117220 2.794780 9.764381 31 C 11.236785 6.623737 13.388197 4.230547 10.841745 32 H 4.831090 4.224015 4.836643 5.693119 5.969596 33 H 3.243406 3.829507 6.113356 4.585541 3.882362 34 H 2.647157 4.489167 5.156185 5.921523 4.135070 35 H 6.336586 4.874081 5.750348 4.904309 6.507986 36 H 6.022262 5.793399 4.349347 6.405500 6.493226 37 H 6.910322 4.662603 5.961437 5.391949 7.551029 38 H 3.710289 5.646810 5.099107 5.568623 3.194230 39 H 4.615850 7.252678 3.371002 7.380105 4.214256 40 H 4.697735 8.506253 2.160709 9.964712 6.002127 41 H 5.603665 9.413101 2.143075 9.806597 5.336360 42 H 1.080393 6.910515 4.872175 8.184710 3.148067 43 H 7.604665 1.079786 9.805186 2.944075 8.506711 44 H 3.132449 8.545018 5.901568 8.591549 1.080254 45 H 9.156173 2.749301 11.340010 2.161333 9.637415 46 H 7.197636 4.021169 8.793296 2.144979 6.899012 47 H 10.864998 5.081478 13.177749 3.404590 10.970296 48 H 9.296409 5.885197 11.079635 3.404221 8.682626 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074821 7.519128 8.387942 33 H 5.726475 4.789511 6.796210 6.024996 6.925619 34 H 6.986981 6.324507 8.191593 7.632500 8.477389 35 H 6.201698 4.737548 7.149404 5.917436 7.029274 36 H 7.666862 6.402981 8.731530 7.639930 8.721941 37 H 6.497227 5.641538 7.608493 6.888025 7.781206 38 H 6.926347 5.151287 7.762799 6.223340 7.459300 39 H 8.772870 6.957407 9.651411 8.028820 9.322661 40 H 11.143018 10.193594 12.371241 11.519808 12.545811 41 H 11.188288 9.440396 12.115183 10.514607 11.810779 42 H 9.238851 8.418545 10.348199 9.620549 10.522976 43 H 2.934095 4.300163 4.263565 5.301776 5.288124 44 H 9.792644 8.146966 10.498728 8.976905 10.127206 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238674 3.322205 0.000000 34 H 9.840989 2.599024 1.779351 0.000000 35 H 8.278153 3.058740 4.261114 4.720132 0.000000 36 H 10.008276 2.496808 4.737949 4.537817 1.776506 37 H 9.099723 2.478569 4.893222 4.857086 1.774729 38 H 8.624270 4.034606 2.557304 3.475648 3.466686 39 H 10.472436 4.285703 4.507767 4.622787 3.501479 40 H 13.904324 4.514571 6.141126 4.681950 6.487698 41 H 12.955642 5.777856 6.575293 6.168818 5.545192 42 H 11.801519 4.751546 3.639206 2.544055 6.733989 43 H 6.629020 5.160644 4.661191 5.263392 5.932399 44 H 11.108806 6.907179 4.771608 5.186597 7.116739 45 H 4.584772 6.835425 5.986973 7.042429 6.638843 46 H 4.601056 5.573716 4.243874 5.789881 3.927052 47 H 2.673484 8.952193 7.713030 9.050999 8.152402 48 H 2.675298 8.048723 6.475232 8.136729 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807582 0.000000 39 H 3.114183 4.662192 2.413474 0.000000 40 H 5.007817 6.207918 6.026118 4.947820 0.000000 41 H 4.500210 6.268645 4.752595 2.497633 4.296163 42 H 6.248682 7.041149 4.525514 5.267159 4.289687 43 H 6.833329 5.630707 6.634508 8.310798 9.344190 44 H 7.180129 8.307861 3.719397 4.592612 6.800057 45 H 7.953069 6.665722 7.481917 9.286308 11.196321 46 H 5.601859 5.076281 4.192823 5.928586 9.423357 47 H 9.703384 8.498850 8.809606 10.713116 13.283097 48 H 7.904878 7.330870 6.277383 7.993176 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055530 0.000000 43 H 10.456075 7.579684 0.000000 44 H 5.570313 4.163438 9.350220 0.000000 45 H 11.633141 9.333742 2.299869 10.316052 0.000000 46 H 8.415279 7.800379 4.763204 7.314298 4.292755 47 H 13.169179 11.201601 4.722874 11.469427 2.457479 48 H 10.449413 9.982952 6.317881 8.883974 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412689102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990979454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2419 683. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1608 962. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000147 -0.000001926 -0.000001188 2 9 0.000000109 -0.000001308 -0.000000443 3 9 -0.000000067 0.000000944 -0.000000245 4 8 -0.000000100 0.000000921 0.000000256 5 7 -0.000000072 -0.000000551 0.000001537 6 7 0.000000025 -0.000000196 -0.000000758 7 7 0.000000120 0.000000377 0.000002158 8 7 0.000000098 -0.000000452 0.000002852 9 7 -0.000000145 0.000001145 0.000000365 10 6 0.000000012 0.000000102 -0.000000021 11 6 0.000000015 -0.000000204 -0.000000986 12 6 0.000000048 -0.000000718 0.000000702 13 6 -0.000000036 0.000000297 -0.000000066 14 6 -0.000000041 0.000000602 -0.000001711 15 6 0.000000061 -0.000000558 -0.000000946 16 6 0.000000060 -0.000000358 -0.000000286 17 6 -0.000000094 0.000001229 0.000000055 18 6 0.000000059 -0.000000843 -0.000000803 19 6 0.000000017 -0.000000204 -0.000000344 20 6 -0.000000080 0.000001475 0.000000005 21 6 0.000000028 -0.000000975 0.000002035 22 6 0.000000106 -0.000001611 -0.000000952 23 6 -0.000000071 0.000000727 -0.000000191 24 6 0.000000027 -0.000000353 -0.000000531 25 6 -0.000000107 0.000000152 0.000002689 26 6 0.000000050 -0.000000850 -0.000000693 27 6 -0.000000065 0.000000533 -0.000000127 28 6 -0.000000001 -0.000000484 -0.000000336 29 6 -0.000000176 0.000000912 0.000000014 30 6 -0.000000099 0.000000410 -0.000000053 31 6 0.000000186 0.000000950 0.000000050 32 1 0.000000041 -0.000000763 -0.000001259 33 1 0.000000058 -0.000000785 0.000000846 34 1 0.000000087 -0.000001396 0.000000451 35 1 -0.000000081 0.000001169 -0.000001454 36 1 -0.000000059 0.000000917 -0.000001756 37 1 -0.000000020 0.000000384 -0.000002403 38 1 -0.000000061 0.000000945 0.000000943 39 1 -0.000000122 0.000001791 0.000000222 40 1 0.000000055 -0.000000751 -0.000000496 41 1 -0.000000161 0.000002177 0.000000121 42 1 0.000000096 -0.000001598 0.000001732 43 1 0.000000167 -0.000002276 -0.000001015 44 1 -0.000000057 0.000000829 0.000003323 45 1 0.000000116 -0.000001525 -0.000001008 46 1 -0.000000060 0.000000896 -0.000000047 47 1 0.000000089 -0.000000824 -0.000000583 48 1 -0.000000102 0.000001624 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000057 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 19 34 DE= -9.09D-13 DEPred=-6.24D-12 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00085 0.00291 0.00314 0.00482 0.00628 Eigenvalues --- 0.00731 0.01038 0.01216 0.01515 0.01572 Eigenvalues --- 0.01771 0.01838 0.01929 0.02085 0.02102 Eigenvalues --- 0.02148 0.02151 0.02165 0.02188 0.02195 Eigenvalues --- 0.02210 0.02212 0.02218 0.02238 0.02259 Eigenvalues --- 0.02275 0.02288 0.02302 0.02305 0.02500 Eigenvalues --- 0.02520 0.02638 0.02917 0.03446 0.03830 Eigenvalues --- 0.04884 0.05039 0.05095 0.05567 0.05633 Eigenvalues --- 0.05700 0.05826 0.06396 0.06426 0.06689 Eigenvalues --- 0.08134 0.08153 0.08338 0.09305 0.12522 Eigenvalues --- 0.13876 0.15063 0.15380 0.15923 0.15998 Eigenvalues --- 0.15999 0.16000 0.16003 0.16009 0.16019 Eigenvalues --- 0.16043 0.16070 0.16144 0.16441 0.17169 Eigenvalues --- 0.17562 0.18563 0.20798 0.21959 0.22174 Eigenvalues --- 0.22695 0.22879 0.23131 0.23904 0.24066 Eigenvalues --- 0.24315 0.24626 0.24790 0.24985 0.25011 Eigenvalues --- 0.25185 0.25490 0.25908 0.26798 0.27211 Eigenvalues --- 0.28285 0.29221 0.29641 0.30768 0.31472 Eigenvalues --- 0.31834 0.32650 0.33294 0.33792 0.34516 Eigenvalues --- 0.34574 0.34655 0.34828 0.34944 0.35090 Eigenvalues --- 0.35459 0.35484 0.35501 0.35605 0.35645 Eigenvalues --- 0.35713 0.35787 0.35996 0.36050 0.36367 Eigenvalues --- 0.36435 0.40168 0.40707 0.41999 0.42558 Eigenvalues --- 0.43036 0.43534 0.44310 0.45890 0.46412 Eigenvalues --- 0.46726 0.46910 0.47413 0.47756 0.47770 Eigenvalues --- 0.47998 0.49745 0.50388 0.50690 0.51905 Eigenvalues --- 0.52829 0.53428 0.54738 0.55780 0.60909 Eigenvalues --- 0.62907 0.65046 1.27996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.76429543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43820 0.56180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.198339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716862 2.594897 2 9 0 -3.549014 -0.961884 1.776660 3 9 0 -6.994108 -0.947358 -1.385871 4 8 0 -0.814747 0.224934 -1.275971 5 7 0 -2.101907 2.015406 0.698690 6 7 0 1.550928 -1.060915 0.252293 7 7 0 -1.836200 2.723544 -0.423176 8 7 0 -3.642110 3.569123 0.631598 9 7 0 8.616249 1.014744 -1.665553 10 6 0 -1.510494 -0.227555 -0.142383 11 6 0 -0.881037 -1.589882 0.279221 12 6 0 -1.350832 0.812439 0.994250 13 6 0 -2.997670 -0.432030 -0.467444 14 6 0 -0.814496 -2.562921 -0.902288 15 6 0 0.484313 -1.420830 0.894335 16 6 0 -3.942819 -0.785181 0.493552 17 6 0 -3.470371 -0.263533 -1.768786 18 6 0 2.651576 -0.990969 1.079625 19 6 0 -5.287140 -0.963907 0.218980 20 6 0 -4.810635 -0.433409 -2.097503 21 6 0 -3.185559 2.525980 1.302942 22 6 0 2.407050 -1.309674 2.386695 23 6 0 -5.697940 -0.780528 -1.092149 24 6 0 3.945298 -0.575425 0.504096 25 6 0 -2.786466 3.642796 -0.416291 26 6 0 5.143791 -0.717358 1.213521 27 6 0 3.978006 -0.023384 -0.781865 28 6 0 6.346649 -0.308193 0.660815 29 6 0 5.176108 0.387198 -1.344906 30 6 0 6.366444 0.247973 -0.623230 31 6 0 7.610793 0.671968 -1.200513 32 1 0 -1.537709 -2.008203 1.047576 33 1 0 -0.294335 1.072320 1.085263 34 1 0 -1.710222 0.424354 1.946364 35 1 0 -0.148925 -2.172578 -1.672745 36 1 0 -1.807664 -2.710411 -1.333196 37 1 0 -0.435143 -3.531219 -0.567378 38 1 0 -0.997089 1.175220 -1.371431 39 1 0 -2.754327 0.001193 -2.537039 40 1 0 -5.985199 -1.234272 1.000759 41 1 0 -5.166144 -0.300253 -3.111877 42 1 0 -3.593512 2.113611 2.214411 43 1 0 3.090658 -1.315286 3.222510 44 1 0 -2.856911 4.391240 -1.192060 45 1 0 5.146233 -1.162913 2.202322 46 1 0 3.049900 0.079709 -1.331659 47 1 0 7.271346 -0.422551 1.214921 48 1 0 5.194720 0.816550 -2.340209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066724 3.481436 6.087446 2.960043 0.000000 6 N 2.560455 5.323806 8.701386 3.096033 4.796480 7 N 5.960377 4.621189 6.403617 2.830844 1.353013 8 N 7.148893 4.674384 5.975339 4.776651 2.188782 9 N 9.351761 12.796465 15.735671 9.472026 11.021336 10 C 3.851076 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123269 6.368282 2.390936 3.829436 12 C 3.658200 2.931279 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924390 4.149418 6.405584 2.812788 5.018131 15 C 1.746808 4.154137 7.832643 3.017669 4.305174 16 C 5.227565 1.353762 3.587325 3.733146 3.357726 17 C 6.243757 3.614426 3.609843 2.744777 3.626940 18 C 2.535818 6.239713 9.955893 4.363789 5.637286 19 C 6.533472 2.333978 2.342982 4.863180 4.387725 20 C 7.389971 4.108542 2.353320 4.132246 4.599196 21 C 5.931043 3.538602 5.813676 4.191223 1.341681 22 C 1.716823 5.997316 10.136336 5.113719 5.851171 23 C 7.488398 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611405 11.107696 5.144633 6.581714 25 C 7.093361 5.156898 6.301892 4.038379 2.088110 26 C 4.710919 8.714458 12.415246 6.526076 7.761004 27 C 4.967477 8.005177 11.027503 4.824550 6.581340 28 C 6.084589 9.979808 13.511968 7.437807 8.762342 29 C 6.286458 9.364398 12.243238 5.993449 7.732842 30 C 6.762838 10.273243 13.435579 7.210833 8.751243 31 C 8.194579 11.665090 14.695568 8.437728 9.987409 32 H 2.779035 2.381532 6.067895 3.302794 4.077925 33 H 3.339744 3.899865 7.421089 2.562093 2.075130 34 H 3.327043 2.309028 6.395689 3.350386 2.059503 35 H 4.385496 4.992473 6.959885 2.519685 5.193944 36 H 4.792730 3.969994 5.478169 3.099260 5.152522 37 H 3.834292 4.668211 7.096921 3.841210 5.928413 38 H 5.211153 4.581486 6.361586 0.972319 2.492375 39 H 6.448614 4.490774 4.494517 2.324289 3.866865 40 H 6.940282 2.571228 2.606957 5.834925 5.072633 41 H 8.342754 5.191402 2.596015 4.751950 5.410383 42 H 5.805431 3.106812 5.821994 4.844730 2.128836 43 H 2.454235 6.804455 11.093919 6.153113 6.665276 44 H 8.042144 6.160215 6.756818 4.640645 3.128827 45 H 4.446119 8.707980 12.661338 7.039740 8.055939 46 H 4.891284 7.368326 10.096529 3.867776 5.866034 47 H 6.788082 10.848346 14.510090 8.485793 9.698866 48 H 7.106961 9.826714 12.352718 6.131582 7.994555 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967695 2.255851 0.000000 9 N 7.609551 10.663827 12.730637 0.000000 10 C 3.197274 2.982267 4.422397 10.315730 0.000000 11 C 2.488973 4.473404 5.861999 10.038160 1.558814 12 C 3.532728 2.428374 3.602885 10.317858 1.548875 13 C 4.647932 3.362829 4.199098 11.764853 1.535959 14 C 3.030563 5.405566 6.924606 10.115395 2.552607 15 C 1.295926 4.929143 6.480434 8.866422 2.545181 16 C 5.505951 4.193970 4.366858 12.869796 2.575183 17 C 5.471200 3.661121 4.525549 12.154466 2.547077 18 C 1.378694 6.016324 7.784963 6.865582 4.404422 19 C 6.838837 5.091035 4.839911 14.169360 3.864693 20 C 6.810639 4.649407 4.983343 13.511660 3.841329 21 C 6.033572 2.199837 1.321850 12.262890 3.532246 22 C 2.313114 6.493643 7.967142 7.770315 4.786895 23 C 7.377820 5.257288 5.110500 14.437722 4.329266 24 C 2.456036 6.720770 8.646519 5.390158 5.504963 25 C 6.433109 1.322148 1.354853 11.768145 4.084452 26 C 3.735057 7.952287 9.793090 4.831895 6.808663 27 C 2.834900 6.440439 8.542256 4.834452 5.529398 28 C 4.871593 8.793492 10.714931 3.509022 7.898502 29 C 4.217820 7.448528 9.580823 3.511581 6.821629 30 C 5.066450 8.570405 10.619594 2.595381 7.905915 31 C 6.468036 9.698397 11.763416 1.159612 9.226411 32 H 3.327088 4.964035 5.975626 10.936277 2.141834 33 H 2.941008 2.716483 4.200884 9.325708 2.162367 34 H 3.963711 3.304068 3.917955 10.955844 2.197212 35 H 2.798405 5.327319 7.104891 9.326701 2.824711 36 H 4.063835 5.509702 6.830678 11.074530 2.769643 37 H 3.273949 6.411382 7.882705 10.188203 3.500171 38 H 3.758879 2.000150 4.091336 9.619176 1.934404 39 H 5.238671 3.566870 4.853714 11.448877 2.708104 40 H 7.575187 5.908137 5.357140 15.012314 4.726863 41 H 7.550848 5.240323 5.595387 13.920325 4.710303 42 H 6.355533 3.227542 2.150854 12.858457 3.921034 43 H 3.355244 7.340103 8.712085 7.736560 5.803125 44 H 7.158297 2.101011 2.148986 11.969058 4.924219 45 H 4.091361 8.411431 10.104173 5.634152 7.119308 46 H 2.461066 5.629315 7.798294 5.654204 4.722921 47 H 5.835867 9.773877 11.635173 3.488798 8.888251 48 H 4.850068 7.532959 9.721000 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859422 4.490454 17 C 3.557835 3.644795 1.394750 3.618243 4.906229 18 C 3.671335 4.390768 5.883861 4.290999 2.217238 19 C 4.450755 4.387592 2.448620 4.880433 5.828769 20 C 4.735820 4.804302 2.438019 4.683214 6.161378 21 C 4.826919 2.529375 3.452447 6.031740 5.404834 22 C 3.915543 4.534749 6.174737 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525056 24 C 4.936922 5.496854 7.012080 5.346372 3.584050 25 C 5.612068 3.472980 4.080616 6.529608 6.168958 26 C 6.158958 6.675963 8.318080 6.586648 4.723080 27 C 5.214414 5.678881 6.994706 5.425110 4.119270 28 C 7.350360 7.785770 9.413003 7.668709 5.971556 29 C 6.575381 6.946468 8.261460 6.692268 5.504190 30 C 7.531142 7.905138 9.390064 7.716534 6.299791 31 C 8.911607 9.227537 10.690917 9.029891 7.717182 32 H 1.093884 2.827329 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175633 2.618882 34 H 2.743002 1.089171 2.866599 4.223856 3.054088 35 H 2.164646 4.179446 3.549311 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419336 2.720803 3.771887 3.750696 39 H 3.737921 3.885604 2.128408 3.606943 4.928009 40 H 5.167160 5.066204 3.424111 5.667721 6.473076 41 H 5.614698 5.714452 3.422377 5.379479 7.016630 42 H 4.981802 2.865564 3.745353 6.269506 5.555496 43 H 4.951031 5.405478 7.173817 5.815563 3.496365 44 H 6.468584 4.456012 4.879428 7.253675 7.021182 45 H 6.341025 6.897341 8.601454 6.865051 4.848799 46 H 4.564508 5.031221 6.130404 4.701214 3.713341 47 H 8.288519 8.712970 10.405919 8.628128 6.867543 48 H 7.040393 7.345943 8.495967 7.042664 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491753 4.159088 6.818427 4.215557 4.791855 22 C 6.646797 7.273687 1.367406 8.001193 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890912 7.762436 1.475678 9.245005 9.135363 25 C 4.666042 4.190032 7.299441 5.280023 4.851719 26 C 9.115341 9.127097 2.510762 10.481136 10.494480 27 C 8.058938 7.517313 2.482092 9.366386 8.896023 28 C 10.301876 10.113300 3.780893 11.660627 11.493868 29 C 9.375992 8.681286 3.761776 10.665401 10.048624 30 C 10.420917 9.916494 4.270238 11.746658 11.294462 31 C 11.767714 11.135093 5.705981 13.078521 12.502733 32 H 2.754502 3.835486 4.311138 3.979366 4.804534 33 H 4.136649 4.474070 3.596608 5.461205 5.726621 34 H 2.925427 4.168172 4.666868 4.207786 5.167319 35 H 4.583814 3.832190 4.100555 5.607206 4.993663 36 H 3.406231 2.990242 5.353785 4.191215 3.845353 37 H 4.579311 4.618849 4.323578 5.545388 5.575181 38 H 3.999832 2.888775 4.900286 5.050723 4.202143 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389154 4.640241 7.065924 4.039955 5.153766 43 H 7.562937 8.310615 2.211318 8.906860 9.566121 44 H 5.551200 4.730313 8.029456 6.047698 5.283380 45 H 9.255995 9.530186 2.741045 10.622077 10.870138 46 H 7.278568 6.543915 2.668203 8.543995 7.914406 47 H 11.243192 11.149542 4.656573 12.609541 12.527831 48 H 9.700018 8.750822 4.629251 10.935668 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793903 8.835905 0.000000 24 C 7.817032 2.539588 9.776610 0.000000 25 C 2.088616 7.704304 5.338470 7.997321 0.000000 26 C 8.938977 3.035940 11.084369 1.399933 9.195445 27 C 7.884309 3.763272 9.710482 1.399827 7.702765 28 C 9.965333 4.416115 12.180645 2.421252 10.009209 29 C 9.027899 4.946909 10.939488 2.420815 8.652388 30 C 10.007009 5.211786 12.117222 2.794780 9.764395 31 C 11.236809 6.623738 13.388199 4.230548 10.841763 32 H 4.831091 4.224016 4.836645 5.693118 5.969597 33 H 3.243407 3.829504 6.113355 4.585554 3.882361 34 H 2.647158 4.489173 5.156180 5.921537 4.135070 35 H 6.336585 4.874081 5.750345 4.904304 6.507985 36 H 6.022259 5.793399 4.349345 6.405496 6.493228 37 H 6.910322 4.662604 5.961436 5.391942 7.551029 38 H 3.710286 5.646802 5.099112 5.568622 3.194228 39 H 4.615838 7.252678 3.371002 7.380106 4.214246 40 H 4.697742 8.506253 2.160709 9.964714 6.002142 41 H 5.603653 9.413102 2.143075 9.806598 5.336354 42 H 1.080393 6.910522 4.872166 8.184727 3.148067 43 H 7.604667 1.079786 9.805187 2.944075 8.506705 44 H 3.132449 8.545010 5.901577 8.591552 1.080254 45 H 9.156177 2.749301 11.340011 2.161333 9.637411 46 H 7.197661 4.021169 8.793297 2.144979 6.899033 47 H 10.865011 5.081478 13.177750 3.404591 10.970300 48 H 9.296438 5.885198 11.079637 3.404221 8.682652 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519126 8.387941 33 H 5.726484 4.789534 6.796223 6.025020 6.925639 34 H 6.986992 6.324526 8.191608 7.632521 8.477408 35 H 6.201697 4.737537 7.149400 5.917424 7.029266 36 H 7.666861 6.402972 8.731527 7.639921 8.721934 37 H 6.497224 5.641524 7.608486 6.888010 7.781195 38 H 6.926344 5.151292 7.762798 6.223347 7.459304 39 H 8.772872 6.957409 9.651412 8.028821 9.322662 40 H 11.143019 10.193598 12.371243 11.519812 12.545815 41 H 11.188289 9.440396 12.115184 10.514607 11.810779 42 H 9.238866 8.418569 10.348218 9.620576 10.523001 43 H 2.934095 4.300165 4.263566 5.301777 5.288125 44 H 9.792642 8.146978 10.498731 8.976921 10.127217 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238696 3.322202 0.000000 34 H 9.841009 2.599022 1.779351 0.000000 35 H 8.278144 3.058740 4.261117 4.720133 0.000000 36 H 10.008268 2.496808 4.737950 4.537815 1.776506 37 H 9.099710 2.478570 4.893222 4.857086 1.774729 38 H 8.624274 4.034606 2.557303 3.475647 3.466688 39 H 10.472437 4.285709 4.507765 4.622783 3.501486 40 H 13.904328 4.514568 6.141126 4.681948 6.487691 41 H 12.955641 5.777861 6.575292 6.168813 5.545195 42 H 11.801547 4.751546 3.639207 2.544056 6.733987 43 H 6.629022 5.160645 4.661187 5.263396 5.932400 44 H 11.108821 6.907181 4.771607 5.186597 7.116738 45 H 4.584772 6.835425 5.986975 7.042436 6.638846 46 H 4.601056 5.573715 4.243902 5.789903 3.927037 47 H 2.673484 8.952192 7.713040 9.051012 8.152400 48 H 2.675298 8.048721 6.475261 8.136752 6.159134 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807583 0.000000 39 H 3.114195 4.662201 2.413475 0.000000 40 H 5.007807 6.207910 6.026124 4.947820 0.000000 41 H 4.500217 6.268651 4.752598 2.497633 4.296163 42 H 6.248677 7.041148 4.525512 5.267146 4.289689 43 H 6.833329 5.630709 6.634500 8.310798 9.344191 44 H 7.180132 8.307861 3.719395 4.592603 6.800075 45 H 7.953070 6.665724 7.481911 9.286309 11.196322 46 H 5.601848 5.076263 4.192833 5.928588 9.423361 47 H 9.703382 8.498846 8.809603 10.713117 13.283100 48 H 7.904866 7.330851 6.277393 7.993177 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055514 0.000000 43 H 10.456076 7.579692 0.000000 44 H 5.570311 4.163439 9.350211 0.000000 45 H 11.633143 9.333751 2.299867 10.316045 0.000000 46 H 8.415279 7.800404 4.763206 7.314316 4.292755 47 H 13.169180 11.201618 4.722875 11.469427 2.457479 48 H 10.449412 9.982983 6.317882 8.883998 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409148328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987438792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2868 1258. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000164 -0.000001848 -0.000001242 2 9 0.000000055 -0.000001263 -0.000000432 3 9 -0.000000110 0.000000950 -0.000000241 4 8 -0.000000010 0.000000888 0.000000276 5 7 -0.000000026 -0.000000395 0.000001646 6 7 -0.000000008 -0.000000151 -0.000000797 7 7 -0.000000041 0.000000240 0.000001974 8 7 0.000000126 -0.000000482 0.000002858 9 7 -0.000000093 0.000001225 0.000000367 10 6 -0.000000049 0.000000033 -0.000000022 11 6 -0.000000017 -0.000000161 -0.000001037 12 6 0.000000083 -0.000000751 0.000000734 13 6 -0.000000056 0.000000318 -0.000000187 14 6 -0.000000044 0.000000622 -0.000001716 15 6 0.000000057 -0.000000677 -0.000000892 16 6 0.000000061 -0.000000381 -0.000000249 17 6 -0.000000025 0.000001183 0.000000130 18 6 -0.000000011 -0.000000810 -0.000000761 19 6 0.000000020 -0.000000147 -0.000000284 20 6 -0.000000090 0.000001429 -0.000000010 21 6 0.000000028 -0.000000961 0.000002060 22 6 0.000000138 -0.000001730 -0.000000906 23 6 -0.000000040 0.000000760 -0.000000247 24 6 0.000000079 -0.000000374 -0.000000542 25 6 -0.000000065 0.000000233 0.000002753 26 6 0.000000149 -0.000000914 -0.000000695 27 6 -0.000000033 0.000000619 -0.000000195 28 6 0.000000027 -0.000000445 -0.000000557 29 6 0.000000024 0.000000973 0.000000123 30 6 0.000000003 0.000000472 -0.000000090 31 6 -0.000000181 0.000000773 0.000000199 32 1 0.000000084 -0.000000783 -0.000001270 33 1 0.000000093 -0.000000789 0.000000855 34 1 0.000000092 -0.000001363 0.000000444 35 1 -0.000000086 0.000001158 -0.000001449 36 1 -0.000000054 0.000000922 -0.000001751 37 1 -0.000000018 0.000000388 -0.000002405 38 1 -0.000000138 0.000000928 0.000000940 39 1 -0.000000130 0.000001740 0.000000211 40 1 0.000000038 -0.000000712 -0.000000485 41 1 -0.000000153 0.000002148 0.000000115 42 1 0.000000134 -0.000001554 0.000001740 43 1 0.000000173 -0.000002276 -0.000001026 44 1 -0.000000073 0.000000805 0.000003313 45 1 0.000000104 -0.000001591 -0.000001020 46 1 -0.000000080 0.000000944 -0.000000033 47 1 0.000000043 -0.000000870 -0.000000602 48 1 -0.000000139 0.000001677 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000069 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 19 35 DE= -2.73D-12 DEPred=-1.20D-11 R= 2.28D-01 Trust test= 2.28D-01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00175 0.00233 0.00322 0.00440 0.00621 Eigenvalues --- 0.00858 0.01050 0.01281 0.01513 0.01585 Eigenvalues --- 0.01718 0.01840 0.01899 0.02087 0.02102 Eigenvalues --- 0.02150 0.02156 0.02172 0.02187 0.02195 Eigenvalues --- 0.02209 0.02212 0.02219 0.02240 0.02261 Eigenvalues --- 0.02276 0.02287 0.02309 0.02343 0.02485 Eigenvalues --- 0.02521 0.02657 0.02902 0.03436 0.03870 Eigenvalues --- 0.04882 0.05054 0.05113 0.05572 0.05633 Eigenvalues --- 0.05696 0.05902 0.06421 0.06497 0.06773 Eigenvalues --- 0.08154 0.08186 0.08335 0.09364 0.12474 Eigenvalues --- 0.14505 0.14779 0.15383 0.15950 0.15997 Eigenvalues --- 0.15997 0.16000 0.16004 0.16007 0.16019 Eigenvalues --- 0.16042 0.16073 0.16120 0.16360 0.17248 Eigenvalues --- 0.17540 0.19134 0.20982 0.21938 0.22098 Eigenvalues --- 0.22738 0.23005 0.23099 0.23980 0.24103 Eigenvalues --- 0.24332 0.24405 0.24816 0.24891 0.24985 Eigenvalues --- 0.25176 0.25455 0.25902 0.26802 0.27561 Eigenvalues --- 0.28398 0.29071 0.29645 0.30651 0.31362 Eigenvalues --- 0.31816 0.32637 0.33353 0.33915 0.34515 Eigenvalues --- 0.34579 0.34641 0.34827 0.34932 0.35093 Eigenvalues --- 0.35470 0.35489 0.35491 0.35606 0.35651 Eigenvalues --- 0.35671 0.35773 0.36015 0.36042 0.36306 Eigenvalues --- 0.36713 0.40277 0.40801 0.42002 0.42525 Eigenvalues --- 0.42960 0.43515 0.44442 0.45908 0.46508 Eigenvalues --- 0.46647 0.46946 0.47492 0.47763 0.47816 Eigenvalues --- 0.48006 0.49462 0.50165 0.50777 0.51916 Eigenvalues --- 0.52787 0.53492 0.54898 0.55897 0.61108 Eigenvalues --- 0.62933 0.65124 1.28101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.31791306D-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: 0.43788 0.56212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 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-0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000015 0.000004 NO Predicted change in Energy=-1.184080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716887 2.594888 2 9 0 -3.549011 -0.961863 1.776665 3 9 0 -6.994113 -0.947341 -1.385858 4 8 0 -0.814748 0.224923 -1.275981 5 7 0 -2.101893 2.015403 0.698685 6 7 0 1.550925 -1.060923 0.252290 7 7 0 -1.836197 2.723536 -0.423188 8 7 0 -3.642090 3.569126 0.631605 9 7 0 8.616240 1.014780 -1.665535 10 6 0 -1.510492 -0.227561 -0.142389 11 6 0 -0.881040 -1.589890 0.279215 12 6 0 -1.350819 0.812435 0.994241 13 6 0 -2.997670 -0.432030 -0.467445 14 6 0 -0.814503 -2.562930 -0.902294 15 6 0 0.484311 -1.420843 0.894329 16 6 0 -3.942818 -0.785167 0.493557 17 6 0 -3.470372 -0.263541 -1.768787 18 6 0 2.651574 -0.990980 1.079622 19 6 0 -5.287141 -0.963887 0.218989 20 6 0 -4.810639 -0.433413 -2.097500 21 6 0 -3.185536 2.525984 1.302947 22 6 0 2.407048 -1.309695 2.386690 23 6 0 -5.697944 -0.780517 -1.092140 24 6 0 3.945294 -0.575428 0.504097 25 6 0 -2.786459 3.642791 -0.416295 26 6 0 5.143786 -0.717349 1.213526 27 6 0 3.978002 -0.023390 -0.781866 28 6 0 6.346642 -0.308174 0.660825 29 6 0 5.176103 0.387201 -1.344903 30 6 0 6.366437 0.247988 -0.623222 31 6 0 7.610785 0.671995 -1.200500 32 1 0 -1.537714 -2.008209 1.047570 33 1 0 -0.294321 1.072312 1.085246 34 1 0 -1.710204 0.424353 1.946358 35 1 0 -0.148931 -2.172589 -1.672752 36 1 0 -1.807671 -2.710417 -1.333201 37 1 0 -0.435152 -3.531229 -0.567384 38 1 0 -0.997093 1.175208 -1.371445 39 1 0 -2.754329 0.001174 -2.537044 40 1 0 -5.985200 -1.234240 1.000773 41 1 0 -5.166149 -0.300264 -3.111874 42 1 0 -3.593480 2.113621 2.214423 43 1 0 3.090655 -1.315313 3.222505 44 1 0 -2.856911 4.391232 -1.192066 45 1 0 5.146228 -1.162900 2.202330 46 1 0 3.049898 0.079693 -1.331664 47 1 0 7.271338 -0.422522 1.214935 48 1 0 5.194715 0.816551 -2.340207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605406 4.266534 6.290535 0.000000 5 N 5.066730 3.481423 6.087446 2.960045 0.000000 6 N 2.560455 5.323804 8.701386 3.096033 4.796470 7 N 5.960389 4.621174 6.403606 2.830844 1.353013 8 N 7.148896 4.674365 5.975340 4.776656 2.188781 9 N 9.351761 12.796453 15.735669 9.472020 11.021304 10 C 3.851080 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123275 6.368281 2.390936 3.829435 12 C 3.658207 2.931274 6.372476 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924386 4.149430 6.405587 2.812786 5.018131 15 C 1.746808 4.154139 7.832642 3.017672 4.305173 16 C 5.227565 1.353762 3.587325 3.733145 3.357719 17 C 6.243756 3.614425 3.609843 2.744777 3.626947 18 C 2.535818 6.239709 9.955891 4.363791 5.637277 19 C 6.533471 2.333978 2.342982 4.863179 4.387720 20 C 7.389968 4.108542 2.353320 4.132245 4.599201 21 C 5.931044 3.538587 5.813684 4.191227 1.341681 22 C 1.716823 5.997312 10.136333 5.113725 5.851169 23 C 7.488395 3.588989 1.339461 4.989019 4.894467 24 C 3.983695 7.611398 11.107695 5.144632 6.581697 25 C 7.093370 5.156879 6.301882 4.038381 2.088110 26 C 4.710919 8.714450 12.415244 6.526074 7.760983 27 C 4.967477 8.005170 11.027502 4.824548 6.581324 28 C 6.084588 9.979798 13.511966 7.437803 8.762316 29 C 6.286458 9.364389 12.243237 5.993445 7.732821 30 C 6.762838 10.273233 13.435577 7.210828 8.751217 31 C 8.194579 11.665079 14.695566 8.437723 9.987380 32 H 2.779034 2.381541 6.067892 3.302794 4.077925 33 H 3.339758 3.899864 7.421090 2.562090 2.075130 34 H 3.327043 2.309027 6.395695 3.350386 2.059502 35 H 4.385494 4.992482 6.959889 2.519683 5.193943 36 H 4.792727 3.970010 5.478174 3.099257 5.152524 37 H 3.834285 4.668225 7.096925 3.841208 5.928413 38 H 5.211165 4.581480 6.361578 0.972319 2.492378 39 H 6.448613 4.490774 4.494517 2.324289 3.866876 40 H 6.940280 2.571228 2.606957 5.834925 5.072624 41 H 8.342751 5.191402 2.596015 4.751949 5.410391 42 H 5.805427 3.106801 5.822012 4.844734 2.128836 43 H 2.454235 6.804451 11.093916 6.153119 6.665275 44 H 8.042155 6.160195 6.756801 4.640647 3.128827 45 H 4.446119 8.707973 12.661336 7.039739 8.055918 46 H 4.891285 7.368321 10.096529 3.867775 5.866024 47 H 6.788082 10.848335 14.510088 8.485790 9.698837 48 H 7.106961 9.826706 12.352718 6.131578 7.994535 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967686 2.255851 0.000000 9 N 7.609551 10.663804 12.730601 0.000000 10 C 3.197270 2.982264 4.422399 10.315720 0.000000 11 C 2.488973 4.473403 5.861998 10.038161 1.558814 12 C 3.532716 2.428374 3.602884 10.317830 1.548875 13 C 4.647929 3.362822 4.199100 11.764846 1.535959 14 C 3.030567 5.405563 6.924609 10.115407 2.552607 15 C 1.295926 4.929146 6.480432 8.866422 2.545181 16 C 5.505949 4.193956 4.366848 12.869788 2.575183 17 C 5.471198 3.661119 4.525562 12.154463 2.547077 18 C 1.378694 6.016324 7.784953 6.865582 4.404419 19 C 6.838836 5.091020 4.839902 14.169353 3.864693 20 C 6.810637 4.649403 4.983356 13.511659 3.841328 21 C 6.033560 2.199837 1.321850 12.262852 3.532248 22 C 2.313114 6.493650 7.967138 7.770315 4.786896 23 C 7.377819 5.257277 5.110501 14.437719 4.329266 24 C 2.456036 6.720763 8.646502 5.390158 5.504957 25 C 6.433104 1.322148 1.354853 11.768118 4.084451 26 C 3.735059 7.952275 9.793065 4.831895 6.808657 27 C 2.834899 6.440432 8.542241 4.834452 5.529392 28 C 4.871595 8.793475 10.714900 3.509022 7.898494 29 C 4.217820 7.448515 9.580802 3.511581 6.821622 30 C 5.066451 8.570389 10.619566 2.595381 7.905907 31 C 6.468037 9.698376 11.763383 1.159612 9.226402 32 H 3.327088 4.964033 5.975625 10.936278 2.141834 33 H 2.940993 2.716486 4.200884 9.325675 2.162367 34 H 3.963695 3.304068 3.917953 10.955812 2.197212 35 H 2.798410 5.327317 7.104893 9.326714 2.824711 36 H 4.063839 5.509698 6.830682 11.074542 2.769643 37 H 3.273955 6.411380 7.882707 10.188221 3.500171 38 H 3.758881 2.000152 4.091341 9.619168 1.934404 39 H 5.238668 3.566876 4.853735 11.448876 2.708103 40 H 7.575187 5.908120 5.357124 15.012307 4.726863 41 H 7.550847 5.240322 5.595406 13.920326 4.710303 42 H 6.355517 3.227543 2.150854 12.858413 3.921037 43 H 3.355244 7.340112 8.712081 7.736560 5.803126 44 H 7.158295 2.101010 2.148986 11.969035 4.924218 45 H 4.091363 8.411420 10.104147 5.634151 7.119303 46 H 2.461063 5.629313 7.798287 5.654204 4.722916 47 H 5.835868 9.773859 11.635138 3.488798 8.888243 48 H 4.850067 7.532946 9.720981 3.493037 7.133048 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908652 3.081566 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859430 4.490454 17 C 3.557830 3.644799 1.394750 3.618238 4.906226 18 C 3.671335 4.390756 5.883859 4.291002 2.217238 19 C 4.450757 4.387592 2.448620 4.880441 5.828769 20 C 4.735817 4.804305 2.438019 4.683211 6.161376 21 C 4.826919 2.529375 3.452452 6.031743 5.404830 22 C 3.915543 4.534745 6.174736 4.771414 2.436475 23 C 5.073289 5.078186 2.793414 5.202022 6.525055 24 C 4.936922 5.496837 7.012076 5.346378 3.584050 25 C 5.612068 3.472980 4.080612 6.529607 6.168959 26 C 6.158960 6.675943 8.318075 6.586658 4.723081 27 C 5.214413 5.678864 6.994702 5.425114 4.119270 28 C 7.350361 7.785746 9.412997 7.668720 5.971557 29 C 6.575380 6.946448 8.261456 6.692274 5.504189 30 C 7.531143 7.905114 9.390059 7.716543 6.299791 31 C 8.911608 9.227511 10.690910 9.029902 7.717183 32 H 1.093884 2.827331 2.628894 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175630 2.618881 34 H 2.743001 1.089171 2.866602 4.223856 3.054081 35 H 2.164646 4.179444 3.549313 1.090393 2.748822 36 H 2.171201 4.246903 2.712320 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726856 38 H 3.222408 2.419338 2.720798 3.771885 3.750702 39 H 3.737915 3.885609 2.128408 3.606932 4.928006 40 H 5.167164 5.066203 3.424111 5.667732 6.473077 41 H 5.614693 5.714457 3.422377 5.379473 7.016627 42 H 4.981802 2.865564 3.745363 6.269510 5.555489 43 H 4.951031 5.405475 7.173815 5.815562 3.496365 44 H 6.468583 4.456012 4.879421 7.253673 7.021185 45 H 6.341029 6.897321 8.601450 6.865062 4.848801 46 H 4.564505 5.031208 6.130401 4.701213 3.713340 47 H 8.288521 8.712945 10.405913 8.628141 6.867544 48 H 7.040392 7.345922 8.495962 7.042669 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791232 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491749 4.159103 6.818413 4.215555 4.791871 22 C 6.646795 7.273685 1.367406 8.001190 8.542296 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890908 7.762434 1.475678 9.245001 9.135362 25 C 4.666027 4.190036 7.299439 5.280007 4.851720 26 C 9.115335 9.127095 2.510762 10.481132 10.494479 27 C 8.058933 7.517311 2.482092 9.366383 8.896023 28 C 10.301869 10.113298 3.780893 11.660622 11.493867 29 C 9.375986 8.681284 3.761776 10.665397 10.048623 30 C 10.420910 9.916492 4.270238 11.746653 11.294460 31 C 11.767706 11.135090 5.705981 13.078515 12.502732 32 H 2.754504 3.835480 4.311138 3.979367 4.804528 33 H 4.136649 4.474072 3.596596 5.461205 5.726623 34 H 2.925430 4.168177 4.666851 4.207790 5.167325 35 H 4.583821 3.832187 4.100559 5.607214 4.993662 36 H 3.406242 2.990236 5.353788 4.191226 3.845349 37 H 4.579320 4.618843 4.323583 5.545397 5.575177 38 H 3.999826 2.888770 4.900292 5.050715 4.202137 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389158 4.640261 7.065905 4.039963 5.153789 43 H 7.562933 8.310614 2.211319 8.906855 9.566119 44 H 5.551183 4.730313 8.029458 6.047677 5.283376 45 H 9.255990 9.530184 2.741045 10.622073 10.870137 46 H 7.278565 6.543914 2.668203 8.543993 7.914406 47 H 11.243184 11.149539 4.656573 12.609535 12.527829 48 H 9.700012 8.750821 4.629251 10.935664 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793911 8.835902 0.000000 24 C 7.817011 2.539589 9.776608 0.000000 25 C 2.088616 7.704308 5.338460 7.997312 0.000000 26 C 8.938949 3.035939 11.084367 1.399933 9.195429 27 C 7.884290 3.763273 9.710481 1.399827 7.702757 28 C 9.965300 4.416114 12.180642 2.421252 10.009189 29 C 9.027875 4.946910 10.939486 2.420815 8.652374 30 C 10.006977 5.211786 12.117219 2.794780 9.764375 31 C 11.236773 6.623738 13.388196 4.230548 10.841739 32 H 4.831091 4.224015 4.836641 5.693119 5.969595 33 H 3.243406 3.829505 6.113356 4.585534 3.882363 34 H 2.647156 4.489162 5.156186 5.921515 4.135070 35 H 6.336587 4.874082 5.750349 4.904312 6.507986 36 H 6.022265 5.793399 4.349350 6.405502 6.493226 37 H 6.910324 4.662603 5.961439 5.391951 7.551028 38 H 3.710291 5.646813 5.099105 5.568624 3.194231 39 H 4.615857 7.252678 3.371002 7.380105 4.214259 40 H 4.697735 8.506250 2.160709 9.964710 6.002121 41 H 5.603672 9.413100 2.143075 9.806597 5.336360 42 H 1.080393 6.910506 4.872183 8.184700 3.148067 43 H 7.604659 1.079786 9.805184 2.944075 8.506711 44 H 3.132449 8.545018 5.901562 8.591547 1.080254 45 H 9.156148 2.749299 11.340009 2.161333 9.637395 46 H 7.197650 4.021171 8.793297 2.144979 6.899032 47 H 10.864973 5.081477 13.177747 3.404590 10.970276 48 H 9.296416 5.885199 11.079635 3.404221 8.682639 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140803 8.074823 7.519126 8.387942 33 H 5.726460 4.789511 6.796195 6.024993 6.925610 34 H 6.986966 6.324505 8.191579 7.632497 8.477380 35 H 6.201707 4.737543 7.149413 5.917432 7.029277 36 H 7.666870 6.402976 8.731538 7.639927 8.721943 37 H 6.497239 5.641530 7.608503 6.888020 7.781209 38 H 6.926343 5.151292 7.762795 6.223344 7.459299 39 H 8.772871 6.957408 9.651411 8.028821 9.322661 40 H 11.143014 10.193594 12.371237 11.519807 12.545808 41 H 11.188288 9.440397 12.115184 10.514608 11.810780 42 H 9.238830 8.418545 10.348178 9.620546 10.522963 43 H 2.934093 4.300167 4.263565 5.301779 5.288126 44 H 9.792632 8.146975 10.498716 8.976912 10.127202 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238664 3.322206 0.000000 34 H 9.840979 2.599025 1.779351 0.000000 35 H 8.278156 3.058740 4.261112 4.720131 0.000000 36 H 10.008279 2.496808 4.737949 4.537818 1.776506 37 H 9.099727 2.478570 4.893221 4.857086 1.774729 38 H 8.624268 4.034606 2.557305 3.475648 3.466685 39 H 10.472437 4.285701 4.507767 4.622789 3.501477 40 H 13.904321 4.514571 6.141126 4.681950 6.487701 41 H 12.955643 5.777854 6.575294 6.168820 5.545191 42 H 11.801505 4.751547 3.639205 2.544054 6.733991 43 H 6.629022 5.160644 4.661190 5.263386 5.932401 44 H 11.108801 6.907178 4.771609 5.186596 7.116738 45 H 4.584772 6.835429 5.986954 7.042410 6.638858 46 H 4.601056 5.573713 4.243884 5.789887 3.927037 47 H 2.673484 8.952195 7.713011 9.050981 8.152414 48 H 2.675298 8.048720 6.475234 8.136729 6.159140 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807581 0.000000 39 H 3.114181 4.662189 2.413474 0.000000 40 H 5.007822 6.207923 6.026116 4.947820 0.000000 41 H 4.500209 6.268644 4.752593 2.497633 4.296163 42 H 6.248687 7.041151 4.525516 5.267167 4.289691 43 H 6.833329 5.630707 6.634512 8.310799 9.344186 44 H 7.180129 8.307860 3.719398 4.592614 6.800049 45 H 7.953081 6.665740 7.481912 9.286308 11.196317 46 H 5.601848 5.076264 4.192835 5.928588 9.423358 47 H 9.703395 8.498865 8.809599 10.713116 13.283093 48 H 7.904871 7.330859 6.277389 7.993177 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055540 0.000000 43 H 10.456074 7.579675 0.000000 44 H 5.570312 4.163438 9.350222 0.000000 45 H 11.633143 9.333714 2.299862 10.316034 0.000000 46 H 8.415280 7.800389 4.763209 7.314319 4.292756 47 H 13.169180 11.201573 4.722872 11.469408 2.457479 48 H 10.449414 9.982956 6.317885 8.883989 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629033 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6414549709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992840072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000090 -0.000001761 -0.000001160 2 9 0.000000095 -0.000001319 -0.000000466 3 9 -0.000000062 0.000000922 -0.000000251 4 8 -0.000000064 0.000000892 0.000000261 5 7 0.000000031 -0.000000591 0.000001622 6 7 0.000000065 -0.000000289 -0.000000754 7 7 0.000000040 0.000000340 0.000002200 8 7 -0.000000128 -0.000000535 0.000002678 9 7 -0.000000119 0.000001102 0.000000342 10 6 0.000000002 0.000000127 -0.000000002 11 6 0.000000043 -0.000000290 -0.000000988 12 6 0.000000026 -0.000000654 0.000000673 13 6 -0.000000043 0.000000303 -0.000000082 14 6 -0.000000035 0.000000595 -0.000001728 15 6 0.000000049 -0.000000637 -0.000000953 16 6 0.000000027 -0.000000381 -0.000000262 17 6 -0.000000121 0.000001280 0.000000051 18 6 0.000000022 -0.000000710 -0.000000794 19 6 0.000000048 -0.000000251 -0.000000350 20 6 -0.000000116 0.000001490 0.000000024 21 6 0.000000115 -0.000001010 0.000001943 22 6 0.000000146 -0.000001674 -0.000000967 23 6 -0.000000044 0.000000729 -0.000000192 24 6 0.000000057 -0.000000349 -0.000000510 25 6 0.000000034 0.000000379 0.000002835 26 6 0.000000028 -0.000000844 -0.000000701 27 6 -0.000000068 0.000000552 -0.000000122 28 6 0.000000021 -0.000000606 -0.000000358 29 6 -0.000000195 0.000000994 0.000000050 30 6 -0.000000097 0.000000397 -0.000000069 31 6 0.000000153 0.000000980 0.000000067 32 1 0.000000063 -0.000000752 -0.000001274 33 1 0.000000033 -0.000000779 0.000000850 34 1 0.000000097 -0.000001430 0.000000459 35 1 -0.000000079 0.000001166 -0.000001452 36 1 -0.000000053 0.000000925 -0.000001753 37 1 -0.000000028 0.000000386 -0.000002395 38 1 -0.000000045 0.000000940 0.000000976 39 1 -0.000000125 0.000001828 0.000000236 40 1 0.000000061 -0.000000787 -0.000000507 41 1 -0.000000171 0.000002196 0.000000124 42 1 0.000000070 -0.000001608 0.000001719 43 1 0.000000172 -0.000002285 -0.000001030 44 1 -0.000000057 0.000000842 0.000003323 45 1 0.000000125 -0.000001590 -0.000001047 46 1 -0.000000063 0.000000988 0.000000001 47 1 0.000000105 -0.000000905 -0.000000627 48 1 -0.000000105 0.000001686 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000000921 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 0.000000108 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 19 36 DE= 4.09D-11 DEPred=-1.18D-11 R=-3.46D+00 Trust test=-3.46D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00178 0.00191 0.00307 0.00496 0.00654 Eigenvalues --- 0.00762 0.01029 0.01255 0.01508 0.01612 Eigenvalues --- 0.01760 0.01836 0.02010 0.02098 0.02108 Eigenvalues --- 0.02151 0.02164 0.02188 0.02193 0.02207 Eigenvalues --- 0.02211 0.02217 0.02237 0.02260 0.02275 Eigenvalues --- 0.02283 0.02293 0.02309 0.02330 0.02496 Eigenvalues --- 0.02533 0.02741 0.02932 0.03441 0.03844 Eigenvalues --- 0.04846 0.05037 0.05113 0.05566 0.05633 Eigenvalues --- 0.05700 0.05899 0.06434 0.06584 0.06893 Eigenvalues --- 0.08101 0.08170 0.08345 0.09330 0.12602 Eigenvalues --- 0.13705 0.14940 0.15334 0.15963 0.15997 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16020 Eigenvalues --- 0.16049 0.16088 0.16120 0.16391 0.17221 Eigenvalues --- 0.17592 0.18748 0.20847 0.21853 0.22064 Eigenvalues --- 0.22696 0.22829 0.23144 0.23944 0.24103 Eigenvalues --- 0.24280 0.24520 0.24775 0.24959 0.24991 Eigenvalues --- 0.25188 0.25466 0.25910 0.26856 0.27398 Eigenvalues --- 0.28219 0.29310 0.29549 0.30810 0.31432 Eigenvalues --- 0.31941 0.32656 0.33281 0.33835 0.34516 Eigenvalues --- 0.34568 0.34656 0.34825 0.34914 0.35042 Eigenvalues --- 0.35473 0.35492 0.35499 0.35609 0.35656 Eigenvalues --- 0.35728 0.35761 0.36013 0.36059 0.36332 Eigenvalues --- 0.36601 0.40265 0.40840 0.42021 0.42512 Eigenvalues --- 0.43121 0.43561 0.44213 0.45825 0.46406 Eigenvalues --- 0.46719 0.46830 0.47484 0.47755 0.47786 Eigenvalues --- 0.48015 0.49401 0.50044 0.50580 0.51981 Eigenvalues --- 0.52840 0.53475 0.54723 0.56078 0.61134 Eigenvalues --- 0.62643 0.65132 1.28129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.92873103D-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= 1.78030774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00001 -0.00001 -3.13961 D3 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 0.00000 0.00000 0.00001 0.00001 1.36992 D8 3.03581 0.00000 0.00000 -0.00002 -0.00002 3.03579 D9 0.01143 0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00002 -0.00002 -1.03239 D11 1.05129 -0.00000 0.00000 -0.00002 -0.00002 1.05127 D12 3.11690 -0.00000 0.00000 -0.00002 -0.00002 3.11689 D13 1.96475 -0.00000 0.00000 -0.00004 -0.00004 1.96470 D14 -2.23478 -0.00000 0.00000 -0.00004 -0.00004 -2.23483 D15 -0.16917 -0.00000 0.00000 -0.00004 -0.00004 -0.16921 D16 -0.01773 0.00000 0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 0.00000 -0.00000 -0.00000 3.12858 D18 -3.02688 0.00000 0.00000 0.00002 0.00002 -3.02686 D19 0.11943 -0.00000 0.00000 0.00002 0.00002 0.11945 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D21 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D22 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D25 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 0.00000 0.00000 0.00000 0.01536 D27 -3.13120 0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D29 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D30 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D31 1.26151 -0.00000 0.00000 -0.00001 -0.00001 1.26150 D32 -2.97533 -0.00000 0.00000 -0.00001 -0.00001 -2.97534 D33 -2.97621 -0.00000 0.00000 -0.00001 -0.00001 -2.97622 D34 -0.80892 -0.00000 0.00000 -0.00001 -0.00001 -0.80893 D35 1.23743 -0.00000 0.00000 -0.00001 -0.00001 1.23741 D36 1.19003 -0.00000 0.00000 -0.00001 -0.00001 1.19002 D37 -2.92586 -0.00000 0.00000 -0.00001 -0.00001 -2.92587 D38 -0.87952 -0.00000 0.00000 -0.00001 -0.00001 -0.87953 D39 1.23619 -0.00000 0.00000 -0.00000 -0.00000 1.23619 D40 -0.84765 -0.00000 0.00000 0.00000 0.00000 -0.84765 D41 -2.95396 -0.00000 0.00000 -0.00000 -0.00000 -2.95396 D42 -2.99277 0.00000 0.00000 -0.00000 -0.00000 -2.99277 D43 1.20657 0.00000 0.00000 0.00000 0.00000 1.20657 D44 -0.89974 0.00000 0.00000 0.00000 0.00000 -0.89973 D45 -0.88383 -0.00000 0.00000 -0.00000 -0.00000 -0.88383 D46 -2.96768 -0.00000 0.00000 0.00000 0.00000 -2.96768 D47 1.20920 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3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 -0.00000 0.00000 0.00000 0.00000 -3.12286 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93240 0.00000 0.00000 0.00006 0.00006 -2.93233 D90 0.21101 0.00000 0.00000 0.00006 0.00006 0.21107 D91 0.22472 0.00000 0.00000 0.00006 0.00006 0.22478 D92 -2.91506 0.00000 0.00000 0.00006 0.00006 -2.91500 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 0.00000 -0.00000 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-0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.761205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752268 -1.716838 2.594911 2 9 0 -3.549019 -0.961880 1.776661 3 9 0 -6.994096 -0.947380 -1.385890 4 8 0 -0.814742 0.224948 -1.275957 5 7 0 -2.101920 2.015415 0.698694 6 7 0 1.550931 -1.060903 0.252301 7 7 0 -1.836203 2.723558 -0.423167 8 7 0 -3.642157 3.569097 0.631563 9 7 0 8.616259 1.014710 -1.665571 10 6 0 -1.510493 -0.227543 -0.142371 11 6 0 -0.881034 -1.589867 0.279237 12 6 0 -1.350840 0.812454 0.994260 13 6 0 -2.997666 -0.432025 -0.467440 14 6 0 -0.814494 -2.562912 -0.902266 15 6 0 0.484317 -1.420812 0.894349 16 6 0 -3.942818 -0.785181 0.493551 17 6 0 -3.470360 -0.263532 -1.768785 18 6 0 2.651582 -0.990958 1.079630 19 6 0 -5.287136 -0.963916 0.218972 20 6 0 -4.810622 -0.433417 -2.097509 21 6 0 -3.185600 2.525964 1.302918 22 6 0 2.407059 -1.309656 2.386702 23 6 0 -5.697931 -0.780541 -1.092160 24 6 0 3.945304 -0.575423 0.504096 25 6 0 -2.786489 3.642788 -0.416306 26 6 0 5.143805 -0.717413 1.213495 27 6 0 3.978003 -0.023335 -0.781845 28 6 0 6.346664 -0.308256 0.660785 29 6 0 5.176106 0.387240 -1.344891 30 6 0 6.366451 0.247957 -0.623240 31 6 0 7.610801 0.671943 -1.200527 32 1 0 -1.537705 -2.008185 1.047596 33 1 0 -0.294345 1.072341 1.085276 34 1 0 -1.710230 0.424370 1.946375 35 1 0 -0.148928 -2.172571 -1.672728 36 1 0 -1.807663 -2.710408 -1.333170 37 1 0 -0.435136 -3.531207 -0.567353 38 1 0 -0.997087 1.175232 -1.371418 39 1 0 -2.754314 0.001198 -2.537035 40 1 0 -5.985198 -1.234284 1.000747 41 1 0 -5.166126 -0.300264 -3.111885 42 1 0 -3.593565 2.113586 2.214378 43 1 0 3.090670 -1.315265 3.222514 44 1 0 -2.856933 4.391232 -1.192076 45 1 0 5.146252 -1.163009 2.202279 46 1 0 3.049891 0.079799 -1.331621 47 1 0 7.271368 -0.422659 1.214870 48 1 0 5.194712 0.816628 -2.340178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443035 0.000000 3 F 8.743282 4.676590 0.000000 4 O 4.605395 4.266533 6.290536 0.000000 5 N 5.066729 3.481436 6.087449 2.960042 0.000000 6 N 2.560455 5.323811 8.701382 3.096029 4.796490 7 N 5.960377 4.621194 6.403630 2.830845 1.353013 8 N 7.148903 4.674364 5.975297 4.776635 2.188781 9 N 9.351760 12.796478 15.735666 9.472028 11.021367 10 C 3.851077 2.894396 5.668722 1.404931 2.467395 11 C 2.836571 3.123266 6.368278 2.390937 3.829435 12 C 3.658204 2.931280 6.372477 2.405504 1.448654 13 C 5.009066 2.370808 4.132867 2.418775 2.855205 14 C 3.924389 4.149407 6.405569 2.812794 5.018129 15 C 1.746809 4.154142 7.832642 3.017665 4.305178 16 C 5.227574 1.353762 3.587325 3.733146 3.357727 17 C 6.243760 3.614425 3.609843 2.744777 3.626939 18 C 2.535818 6.239724 9.955892 4.363785 5.637302 19 C 6.533481 2.333978 2.342982 4.863180 4.387727 20 C 7.389974 4.108541 2.353320 4.132245 4.599196 21 C 5.931055 3.538582 5.813643 4.191210 1.341682 22 C 1.716823 5.997329 10.136341 5.113715 5.851185 23 C 7.488404 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611416 11.107694 5.144630 6.581734 25 C 7.093365 5.156891 6.301880 4.038368 2.088110 26 C 4.710919 8.714477 12.415246 6.526078 7.761050 27 C 4.967474 8.005179 11.027497 4.824541 6.581335 28 C 6.084588 9.979827 13.511966 7.437810 8.762389 29 C 6.286456 9.364402 12.243231 5.993443 7.732843 30 C 6.762837 10.273255 13.435575 7.210832 8.751270 31 C 8.194578 11.665102 14.695563 8.437729 9.987438 32 H 2.779037 2.381527 6.067895 3.302795 4.077920 33 H 3.339748 3.899868 7.421091 2.562090 2.075130 34 H 3.327050 2.309034 6.395695 3.350386 2.059503 35 H 4.385497 4.992462 6.959863 2.519689 5.193944 36 H 4.792729 3.969977 5.478150 3.099271 5.152521 37 H 3.834289 4.668202 7.096909 3.841214 5.928412 38 H 5.211149 4.581486 6.361588 0.972318 2.492374 39 H 6.448615 4.490774 4.494517 2.324290 3.866863 40 H 6.940293 2.571229 2.606957 5.834925 5.072636 41 H 8.342756 5.191402 2.596015 4.751949 5.410383 42 H 5.805447 3.106779 5.821946 4.844713 2.128835 43 H 2.454235 6.804472 11.093927 6.153108 6.665290 44 H 8.042146 6.160210 6.756808 4.640635 3.128827 45 H 4.446120 8.708004 12.661338 7.039744 8.056000 46 H 4.891281 7.368319 10.096520 3.867759 5.865999 47 H 6.788083 10.848370 14.510091 8.485799 9.698926 48 H 7.106958 9.826713 12.352709 6.131574 7.994540 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967704 2.255851 0.000000 9 N 7.609551 10.663850 12.730691 0.000000 10 C 3.197276 2.982269 4.422380 10.315737 0.000000 11 C 2.488972 4.473406 5.861983 10.038161 1.558814 12 C 3.532739 2.428373 3.602883 10.317881 1.548875 13 C 4.647930 3.362835 4.199066 11.764856 1.535959 14 C 3.030560 5.405571 6.924583 10.115390 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545181 16 C 5.505952 4.193978 4.366827 12.869803 2.575182 17 C 5.471194 3.661129 4.525509 12.154461 2.547077 18 C 1.378694 6.016331 7.784987 6.865581 4.404425 19 C 6.838836 5.091046 4.839876 14.169363 3.864693 20 C 6.810632 4.649418 4.983299 13.511654 3.841328 21 C 6.033584 2.199838 1.321850 12.262940 3.532230 22 C 2.313115 6.493647 7.967168 7.770313 4.786898 23 C 7.377817 5.257300 5.110458 14.437720 4.329266 24 C 2.456036 6.720782 8.646552 5.390157 5.504967 25 C 6.433115 1.322148 1.354853 11.768183 4.084443 26 C 3.735053 7.952324 9.793158 4.831895 6.808673 27 C 2.834905 6.440424 8.542256 4.834452 5.529396 28 C 4.871590 8.793530 10.715002 3.509022 7.898512 29 C 4.217823 7.448519 9.580833 3.511582 6.821629 30 C 5.066450 8.570423 10.619639 2.595381 7.905920 31 C 6.468036 9.698417 11.763466 1.159612 9.226417 32 H 3.327088 4.964034 5.975607 10.936278 2.141833 33 H 2.941023 2.716477 4.200892 9.325735 2.162367 34 H 3.963722 3.304068 3.917956 10.955867 2.197213 35 H 2.798404 5.327324 7.104869 9.326699 2.824710 36 H 4.063834 5.509711 6.830647 11.074527 2.769645 37 H 3.273943 6.411386 7.882684 10.188189 3.500171 38 H 3.758878 2.000152 4.091323 9.619185 1.934405 39 H 5.238664 3.566877 4.853677 11.448869 2.708104 40 H 7.575188 5.908148 5.357108 15.012321 4.726863 41 H 7.550840 5.240333 5.595341 13.920313 4.710303 42 H 6.355546 3.227542 2.150855 12.858512 3.921013 43 H 3.355244 7.340106 8.712117 7.736556 5.803128 44 H 7.158300 2.101011 2.148987 11.969094 4.924212 45 H 4.091353 8.411483 10.104262 5.634152 7.119321 46 H 2.461075 5.629268 7.798256 5.654205 4.722909 47 H 5.835862 9.773929 11.635265 3.488797 8.888265 48 H 4.850073 7.532933 9.720987 3.493038 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525522 2.529295 0.000000 14 C 1.532056 3.908654 3.081557 0.000000 15 C 1.507025 2.892276 3.867348 2.493818 0.000000 16 C 3.173007 3.085692 1.393390 3.859410 4.490456 17 C 3.557833 3.644796 1.394750 3.618236 4.906226 18 C 3.671334 4.390782 5.883863 4.290995 2.217237 19 C 4.450751 4.387595 2.448620 4.880419 5.828770 20 C 4.735818 4.804303 2.438019 4.683204 6.161375 21 C 4.826906 2.529374 3.452418 6.031720 5.404837 22 C 3.915543 4.534760 6.174741 4.771412 2.436475 23 C 5.073287 5.078187 2.793414 5.202005 6.525056 24 C 4.936922 5.496872 7.012082 5.346368 3.584050 25 C 5.612061 3.472979 4.080602 6.529598 6.168957 26 C 6.158953 6.675999 8.318086 6.586626 4.723077 27 C 5.214419 5.678878 6.994701 5.425126 4.119273 28 C 7.350356 7.785805 9.413009 7.668689 5.971553 29 C 6.575385 6.946471 8.261457 6.692280 5.504192 30 C 7.531142 7.905159 9.390066 7.716529 6.299791 31 C 8.911608 9.227559 10.690919 9.029887 7.717182 32 H 1.093884 2.827325 2.628897 2.152375 2.111177 33 H 2.842755 1.091791 3.461501 4.175637 2.618888 34 H 2.743003 1.089171 2.866602 4.223855 3.054094 35 H 2.164646 4.179449 3.549300 1.090393 2.748822 36 H 2.171201 4.246902 2.712310 1.092620 3.446458 37 H 2.164334 4.705799 4.022620 1.092554 2.726854 38 H 3.222407 2.419336 2.720803 3.771892 3.750694 39 H 3.737922 3.885605 2.128409 3.606943 4.928006 40 H 5.167157 5.066207 3.424112 5.667706 6.473078 41 H 5.614695 5.714454 3.422377 5.379469 7.016626 42 H 4.981783 2.865563 3.745315 6.269477 5.555499 43 H 4.951032 5.405489 7.173822 5.815560 3.496365 44 H 6.468577 4.456011 4.879417 7.253665 7.021180 45 H 6.341015 6.897388 8.601462 6.865014 4.848792 46 H 4.564518 5.031196 6.130394 4.701249 3.713347 47 H 8.288512 8.713015 10.405927 8.628100 6.867539 48 H 7.040401 7.345934 8.495961 7.042687 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623590 6.791230 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491724 4.159055 6.818453 4.215526 4.791821 22 C 6.646806 7.273687 1.367406 8.001202 8.542299 23 C 2.365358 2.384783 8.629908 1.386162 1.385113 24 C 7.890918 7.762432 1.475678 9.245008 9.135358 25 C 4.666031 4.190014 7.299456 5.280013 4.851702 26 C 9.115352 9.127095 2.510761 10.481144 10.494476 27 C 8.058936 7.517305 2.482091 9.366383 8.896015 28 C 10.301887 10.113298 3.780892 11.660635 11.493864 29 C 9.375992 8.681278 3.761775 10.665399 10.048615 30 C 10.420922 9.916489 4.270237 11.746661 11.294455 31 C 11.767720 11.135088 5.705980 13.078525 12.502726 32 H 2.754500 3.835489 4.311138 3.979365 4.804536 33 H 4.136651 4.474069 3.596626 5.461208 5.726621 34 H 2.925433 4.168175 4.666884 4.207792 5.167323 35 H 4.583800 3.832176 4.100554 5.607188 4.993645 36 H 3.406214 2.990239 5.353782 4.191194 3.845343 37 H 4.579302 4.618845 4.323569 5.545376 5.575173 38 H 3.999833 2.888776 4.900286 5.050725 4.202144 39 H 3.348938 1.083056 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640567 1.082387 3.408843 41 H 3.838072 2.163535 8.897326 3.398482 1.083084 42 H 3.389111 4.640201 7.065954 4.039907 5.153720 43 H 7.562948 8.310616 2.211318 8.906871 9.566124 44 H 5.551192 4.730297 8.029468 6.047690 5.283365 45 H 9.256009 9.530185 2.741043 10.622087 10.870135 46 H 7.278559 6.543903 2.668202 8.543986 7.914395 47 H 11.243206 11.149540 4.656573 12.609552 12.527827 48 H 9.700014 8.750813 4.629251 10.935663 10.086041 21 22 23 24 25 21 C 0.000000 22 C 6.867635 0.000000 23 C 4.793869 8.835910 0.000000 24 C 7.817065 2.539587 9.776609 0.000000 25 C 2.088616 7.704317 5.338456 7.997342 0.000000 26 C 8.939043 3.035943 11.084370 1.399933 9.195498 27 C 7.884312 3.763267 9.710477 1.399827 7.702755 28 C 9.965400 4.416116 12.180646 2.421252 10.009264 29 C 9.027911 4.946905 10.939482 2.420815 8.652387 30 C 10.007051 5.211784 12.117219 2.794779 9.764426 31 C 11.236855 6.623737 13.388196 4.230547 10.841798 32 H 4.831072 4.224017 4.836645 5.693118 5.969587 33 H 3.243416 3.829517 6.113357 4.585577 3.882362 34 H 2.647159 4.489187 5.156187 5.921555 4.135071 35 H 6.336567 4.874081 5.750325 4.904302 6.507975 36 H 6.022231 5.793396 4.349328 6.405493 6.493216 37 H 6.910303 4.662597 5.961425 5.391931 7.551019 38 H 3.710275 5.646800 5.099114 5.568624 3.194219 39 H 4.615809 7.252676 3.371002 7.380099 4.214227 40 H 4.697715 8.506264 2.160709 9.964720 6.002134 41 H 5.603618 9.413101 2.143075 9.806589 5.336336 42 H 1.080393 6.910555 4.872117 8.184765 3.148067 43 H 7.604700 1.079786 9.805195 2.944073 8.506721 44 H 3.132450 8.545021 5.901566 8.591570 1.080254 45 H 9.156262 2.749308 11.340013 2.161332 9.637482 46 H 7.197629 4.021162 8.793288 2.144979 6.898988 47 H 10.865096 5.081482 13.177753 3.404590 10.970373 48 H 9.296430 5.885192 11.079629 3.404221 8.682629 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140808 8.074817 7.519130 8.387941 33 H 5.726529 4.789531 6.796267 6.025023 6.925665 34 H 6.987029 6.324525 8.191644 7.632525 8.477430 35 H 6.201676 4.737557 7.149383 5.917440 7.029263 36 H 7.666841 6.402989 8.731509 7.639934 8.721931 37 H 6.497187 5.641540 7.608453 6.888021 7.781182 38 H 6.926358 5.151280 7.762813 6.223339 7.459309 39 H 8.772866 6.957399 9.651406 8.028811 9.322653 40 H 11.143031 10.193597 12.371254 11.519812 12.545820 41 H 11.188280 9.440385 12.115174 10.514595 11.810768 42 H 9.238937 8.418576 10.348291 9.620592 10.523049 43 H 2.934101 4.300156 4.263569 5.301769 5.288121 44 H 9.792693 8.146965 10.498784 8.976916 10.127245 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238722 3.322199 0.000000 34 H 9.841032 2.599017 1.779351 0.000000 35 H 8.278141 3.058740 4.261125 4.720135 0.000000 36 H 10.008265 2.496806 4.737954 4.537812 1.776506 37 H 9.099697 2.478571 4.893226 4.857086 1.774729 38 H 8.624282 4.034606 2.557299 3.475647 3.466691 39 H 10.472429 4.285713 4.507764 4.622786 3.501477 40 H 13.904334 4.514566 6.141130 4.681954 6.487673 41 H 12.955630 5.777864 6.575291 6.168817 5.545177 42 H 11.801599 4.751520 3.639219 2.544058 6.733963 43 H 6.629018 5.160646 4.661199 5.263411 5.932400 44 H 11.108854 6.907172 4.771606 5.186598 7.116728 45 H 4.584773 6.835415 5.987034 7.042486 6.638812 46 H 4.601056 5.573724 4.243871 5.789882 3.927081 47 H 2.673484 8.952187 7.713094 9.051058 8.152374 48 H 2.675299 8.048728 6.475250 8.136745 6.159163 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969471 4.807586 0.000000 39 H 3.114201 4.662202 2.413476 0.000000 40 H 5.007785 6.207897 6.026126 4.947821 0.000000 41 H 4.500210 6.268644 4.752599 2.497632 4.296163 42 H 6.248637 7.041122 4.525499 5.267110 4.289644 43 H 6.833327 5.630702 6.634497 8.310796 9.344206 44 H 7.180123 8.307853 3.719387 4.592585 6.800070 45 H 7.953036 6.665667 7.481931 9.286303 11.196336 46 H 5.601883 5.076307 4.192802 5.928575 9.423354 47 H 9.703356 8.498799 8.809625 10.713111 13.283114 48 H 7.904892 7.330878 6.277378 7.993166 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055469 0.000000 43 H 10.456076 7.579733 0.000000 44 H 5.570294 4.163439 9.350224 0.000000 45 H 11.633134 9.333843 2.299887 10.316114 0.000000 46 H 8.415268 7.800378 4.763194 7.314266 4.292755 47 H 13.169170 11.201710 4.722882 11.469499 2.457481 48 H 10.449400 9.982980 6.317872 8.883969 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833012 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412149768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990439393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 363 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3051 364. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000010 -0.000001824 -0.000001297 2 9 -0.000000033 -0.000001201 -0.000000468 3 9 -0.000000125 0.000000940 -0.000000245 4 8 -0.000000008 0.000000640 0.000000226 5 7 -0.000000136 -0.000000624 0.000001501 6 7 0.000000119 -0.000000277 -0.000000607 7 7 -0.000000061 0.000000118 0.000002056 8 7 0.000000140 -0.000000254 0.000002748 9 7 -0.000000121 0.000001211 0.000000368 10 6 0.000000078 0.000000027 0.000000145 11 6 -0.000000181 0.000000082 -0.000000941 12 6 0.000000170 -0.000000654 0.000000631 13 6 -0.000000189 0.000000263 -0.000000270 14 6 0.000000016 0.000000469 -0.000001908 15 6 0.000000124 -0.000000713 -0.000000922 16 6 0.000000071 -0.000000450 -0.000000068 17 6 -0.000000109 0.000001308 0.000000115 18 6 -0.000000092 -0.000000677 -0.000000804 19 6 0.000000053 -0.000000145 -0.000000394 20 6 -0.000000180 0.000001433 0.000000023 21 6 0.000000380 -0.000001062 0.000001929 22 6 0.000000301 -0.000001814 -0.000000938 23 6 0.000000090 0.000000799 -0.000000214 24 6 0.000000048 -0.000000412 -0.000000534 25 6 -0.000000294 0.000000319 0.000003060 26 6 0.000000229 -0.000000808 -0.000000731 27 6 -0.000000026 0.000000623 -0.000000406 28 6 -0.000000155 -0.000000582 -0.000000306 29 6 -0.000000046 0.000000847 0.000000250 30 6 0.000000061 0.000000585 -0.000000261 31 6 -0.000000177 0.000000765 0.000000190 32 1 0.000000222 -0.000000804 -0.000001291 33 1 0.000000029 -0.000000793 0.000000920 34 1 0.000000025 -0.000001416 0.000000413 35 1 -0.000000064 0.000001180 -0.000001454 36 1 -0.000000020 0.000000923 -0.000001722 37 1 -0.000000030 0.000000404 -0.000002401 38 1 -0.000000081 0.000001038 0.000000977 39 1 -0.000000076 0.000001749 0.000000225 40 1 0.000000072 -0.000000749 -0.000000473 41 1 -0.000000176 0.000002167 0.000000089 42 1 -0.000000005 -0.000001468 0.000001735 43 1 0.000000176 -0.000002232 -0.000001037 44 1 -0.000000057 0.000000815 0.000003319 45 1 0.000000114 -0.000001529 -0.000000980 46 1 -0.000000005 0.000000931 -0.000000006 47 1 0.000000080 -0.000000838 -0.000000567 48 1 -0.000000143 0.000001690 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000084 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 19 37 DE= -4.09D-12 DEPred=-6.76D-11 R= 6.05D-02 Trust test= 6.05D-02 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00186 0.00294 0.00297 0.00415 0.00598 Eigenvalues --- 0.00743 0.01033 0.01264 0.01509 0.01587 Eigenvalues --- 0.01753 0.01826 0.01975 0.02085 0.02102 Eigenvalues --- 0.02151 0.02163 0.02175 0.02193 0.02198 Eigenvalues --- 0.02209 0.02216 0.02231 0.02240 0.02262 Eigenvalues --- 0.02275 0.02288 0.02289 0.02315 0.02486 Eigenvalues --- 0.02518 0.02711 0.02913 0.03397 0.03852 Eigenvalues --- 0.04904 0.05096 0.05111 0.05577 0.05633 Eigenvalues --- 0.05699 0.05814 0.06421 0.06488 0.06698 Eigenvalues --- 0.08152 0.08196 0.08327 0.09354 0.12524 Eigenvalues --- 0.14178 0.15006 0.15304 0.15958 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16013 0.16022 Eigenvalues --- 0.16057 0.16090 0.16119 0.16381 0.17324 Eigenvalues --- 0.17549 0.19116 0.20499 0.21972 0.22066 Eigenvalues --- 0.22750 0.22876 0.23078 0.23922 0.24096 Eigenvalues --- 0.24330 0.24545 0.24830 0.24987 0.25030 Eigenvalues --- 0.25216 0.25521 0.25904 0.26852 0.27569 Eigenvalues --- 0.28751 0.29137 0.29709 0.30829 0.31443 Eigenvalues --- 0.31976 0.32754 0.33387 0.33858 0.34515 Eigenvalues --- 0.34579 0.34660 0.34819 0.34912 0.35114 Eigenvalues --- 0.35475 0.35489 0.35500 0.35612 0.35676 Eigenvalues --- 0.35726 0.35786 0.36013 0.36051 0.36315 Eigenvalues --- 0.36653 0.40330 0.40864 0.42028 0.42539 Eigenvalues --- 0.43042 0.43428 0.44424 0.45946 0.46549 Eigenvalues --- 0.46685 0.46895 0.47489 0.47792 0.47803 Eigenvalues --- 0.48009 0.49710 0.50315 0.50485 0.51928 Eigenvalues --- 0.52814 0.53454 0.54757 0.55916 0.61206 Eigenvalues --- 0.62691 0.65103 1.28147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.13498025D-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: 0.69092 0.30908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 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1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 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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=-2.355917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716836 2.594907 2 9 0 -3.549020 -0.961897 1.776658 3 9 0 -6.994102 -0.947377 -1.385886 4 8 0 -0.814746 0.224941 -1.275961 5 7 0 -2.101919 2.015410 0.698692 6 7 0 1.550931 -1.060909 0.252298 7 7 0 -1.836203 2.723551 -0.423170 8 7 0 -3.642127 3.569121 0.631585 9 7 0 8.616257 1.014715 -1.665568 10 6 0 -1.510496 -0.227550 -0.142375 11 6 0 -0.881034 -1.589874 0.279231 12 6 0 -1.350844 0.812445 0.994258 13 6 0 -2.997670 -0.432032 -0.467443 14 6 0 -0.814491 -2.562916 -0.902275 15 6 0 0.484316 -1.420817 0.894344 16 6 0 -3.942820 -0.785191 0.493549 17 6 0 -3.470367 -0.263531 -1.768786 18 6 0 2.651580 -0.990958 1.079628 19 6 0 -5.287139 -0.963923 0.218971 20 6 0 -4.810629 -0.433413 -2.097508 21 6 0 -3.185581 2.525979 1.302932 22 6 0 2.407054 -1.309651 2.386701 23 6 0 -5.697936 -0.780541 -1.092159 24 6 0 3.945302 -0.575421 0.504095 25 6 0 -2.786472 3.642799 -0.416295 26 6 0 5.143799 -0.717389 1.213505 27 6 0 3.978005 -0.023355 -0.781855 28 6 0 6.346659 -0.308232 0.660796 29 6 0 5.176109 0.387220 -1.344899 30 6 0 6.366449 0.247960 -0.623238 31 6 0 7.610800 0.671947 -1.200525 32 1 0 -1.537705 -2.008196 1.047588 33 1 0 -0.294348 1.072329 1.085279 34 1 0 -1.710239 0.424360 1.946370 35 1 0 -0.148923 -2.172573 -1.672734 36 1 0 -1.807659 -2.710411 -1.333182 37 1 0 -0.435135 -3.531212 -0.567364 38 1 0 -0.997089 1.175226 -1.371421 39 1 0 -2.754321 0.001202 -2.537035 40 1 0 -5.985200 -1.234295 1.000746 41 1 0 -5.166135 -0.300254 -3.111882 42 1 0 -3.593543 2.113608 2.214396 43 1 0 3.090663 -1.315256 3.222515 44 1 0 -2.856911 4.391245 -1.192063 45 1 0 5.146243 -1.162967 2.202297 46 1 0 3.049896 0.079763 -1.331638 47 1 0 7.271359 -0.422618 1.214890 48 1 0 5.194717 0.816592 -2.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743281 4.676589 0.000000 4 O 4.605392 4.266535 6.290537 0.000000 5 N 5.066719 3.481446 6.087448 2.960042 0.000000 6 N 2.560455 5.323812 8.701386 3.096032 4.796490 7 N 5.960367 4.621202 6.403628 2.830843 1.353013 8 N 7.148891 4.674397 5.975339 4.776647 2.188782 9 N 9.351760 12.796479 15.735671 9.472031 11.021362 10 C 3.851073 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123266 6.368282 2.390935 3.829436 12 C 3.658196 2.931283 6.372474 2.405505 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855208 14 C 3.924393 4.149408 6.405578 2.812790 5.018131 15 C 1.746809 4.154140 7.832645 3.017665 4.305176 16 C 5.227569 1.353762 3.587325 3.733146 3.357732 17 C 6.243758 3.614426 3.609843 2.744777 3.626936 18 C 2.535818 6.239722 9.955894 4.363786 5.637296 19 C 6.533478 2.333978 2.342982 4.863180 4.387731 20 C 7.389974 4.108542 2.353320 4.132245 4.599194 21 C 5.931045 3.538613 5.813671 4.191219 1.341681 22 C 1.716823 5.997325 10.136340 5.113714 5.851175 23 C 7.488403 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611415 11.107697 5.144632 6.581729 25 C 7.093354 5.156912 6.301902 4.038376 2.088110 26 C 4.710919 8.714473 12.415248 6.526078 7.761035 27 C 4.967475 8.005183 11.027502 4.824547 6.581342 28 C 6.084588 9.979824 13.511969 7.437811 8.762375 29 C 6.286456 9.364406 12.243237 5.993449 7.732849 30 C 6.762837 10.273256 13.435579 7.210835 8.751265 31 C 8.194578 11.665103 14.695568 8.437733 9.987433 32 H 2.779036 2.381527 6.067899 3.302795 4.077925 33 H 3.339732 3.899867 7.421089 2.562095 2.075130 34 H 3.327047 2.309031 6.395686 3.350386 2.059503 35 H 4.385498 4.992465 6.959875 2.519687 5.193944 36 H 4.792733 3.969980 5.478161 3.099265 5.152522 37 H 3.834297 4.668201 7.096917 3.841211 5.928413 38 H 5.211143 4.581489 6.361589 0.972319 2.492373 39 H 6.448614 4.490774 4.494517 2.324289 3.866858 40 H 6.940288 2.571228 2.606956 5.834926 5.072641 41 H 8.342757 5.191402 2.596015 4.751949 5.410379 42 H 5.805438 3.106819 5.821981 4.844725 2.128836 43 H 2.454236 6.804466 11.093926 6.153106 6.665278 44 H 8.042135 6.160231 6.756833 4.640642 3.128827 45 H 4.446119 8.707996 12.661340 7.039742 8.055977 46 H 4.891283 7.368327 10.096527 3.867769 5.866018 47 H 6.788082 10.848364 14.510093 8.485798 9.698906 48 H 7.106960 9.826720 12.352717 6.131582 7.994554 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967703 2.255851 0.000000 9 N 7.609551 10.663845 12.730667 0.000000 10 C 3.197278 2.982269 4.422396 10.315739 0.000000 11 C 2.488972 4.473405 5.861998 10.038161 1.558814 12 C 3.532740 2.428374 3.602885 10.317882 1.548875 13 C 4.647933 3.362836 4.199097 11.764859 1.535959 14 C 3.030559 5.405568 6.924604 10.115389 2.552607 15 C 1.295926 4.929141 6.480437 8.866422 2.545181 16 C 5.505953 4.193982 4.366865 12.869805 2.575183 17 C 5.471199 3.661124 4.525539 12.154466 2.547077 18 C 1.378694 6.016325 7.784973 6.865581 4.404424 19 C 6.838839 5.091048 4.839918 14.169366 3.864693 20 C 6.810638 4.649413 4.983335 13.511659 3.841329 21 C 6.033584 2.199837 1.321850 12.262923 3.532243 22 C 2.313115 6.493637 7.967149 7.770313 4.786896 23 C 7.377820 5.257298 5.110499 14.437724 4.329266 24 C 2.456036 6.720776 8.646535 5.390157 5.504967 25 C 6.433113 1.322148 1.354853 11.768166 4.084452 26 C 3.735054 7.952308 9.793126 4.831895 6.808671 27 C 2.834904 6.440431 8.542255 4.834452 5.529401 28 C 4.871591 8.793515 10.714970 3.509022 7.898511 29 C 4.217823 7.448526 9.580828 3.511581 6.821633 30 C 5.066450 8.570419 10.619619 2.595381 7.905922 31 C 6.468036 9.698413 11.763444 1.159612 9.226419 32 H 3.327087 4.964037 5.975628 10.936277 2.141834 33 H 2.941023 2.716481 4.200885 9.325737 2.162368 34 H 3.963727 3.304068 3.917956 10.955873 2.197212 35 H 2.798400 5.327321 7.104887 9.326695 2.824711 36 H 4.063832 5.509707 6.830674 11.074524 2.769643 37 H 3.273942 6.411384 7.882703 10.188190 3.500171 38 H 3.758878 2.000150 4.091331 9.619185 1.934405 39 H 5.238669 3.566868 4.853700 11.448874 2.708104 40 H 7.575190 5.908152 5.357152 15.012323 4.726864 41 H 7.550846 5.240326 5.595374 13.920320 4.710303 42 H 6.355548 3.227542 2.150854 12.858495 3.921030 43 H 3.355244 7.340094 8.712091 7.736556 5.803124 44 H 7.158298 2.101010 2.148986 11.969075 4.924220 45 H 4.091355 8.411460 10.104220 5.634152 7.119316 46 H 2.461073 5.629288 7.798272 5.654204 4.722919 47 H 5.835864 9.773909 11.635223 3.488798 8.888262 48 H 4.850072 7.532948 9.720993 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908654 3.081561 0.000000 15 C 1.507025 2.892275 3.867349 2.493818 0.000000 16 C 3.173008 3.085692 1.393390 3.859414 4.490456 17 C 3.557837 3.644792 1.394750 3.618244 4.906229 18 C 3.671335 4.390779 5.883864 4.290995 2.217237 19 C 4.450753 4.387593 2.448620 4.880425 5.828771 20 C 4.735822 4.804300 2.438019 4.683213 6.161379 21 C 4.826918 2.529375 3.452443 6.031737 5.404839 22 C 3.915544 4.534753 6.174739 4.771414 2.436475 23 C 5.073290 5.078184 2.793414 5.202014 6.525058 24 C 4.936922 5.496871 7.012083 5.346367 3.584050 25 C 5.612069 3.472980 4.080621 6.529608 6.168957 26 C 6.158954 6.675991 8.318085 6.586632 4.723078 27 C 5.214418 5.678888 6.994707 5.425117 4.119273 28 C 7.350357 7.785798 9.413009 7.668694 5.971554 29 C 6.575385 6.946479 8.261463 6.692272 5.504192 30 C 7.531142 7.905159 9.390069 7.716528 6.299791 31 C 8.911608 9.227560 10.690922 9.029885 7.717183 32 H 1.093884 2.827327 2.628899 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175635 2.618883 34 H 2.743004 1.089171 2.866596 4.223856 3.054097 35 H 2.164646 4.179448 3.549306 1.090393 2.748821 36 H 2.171201 4.246901 2.712313 1.092620 3.446458 37 H 2.164334 4.705798 4.022622 1.092554 2.726856 38 H 3.222406 2.419336 2.720805 3.771889 3.750692 39 H 3.737925 3.885601 2.128408 3.606949 4.928009 40 H 5.167158 5.066206 3.424111 5.667711 6.473078 41 H 5.614700 5.714450 3.422377 5.379480 7.016630 42 H 4.981801 2.865564 3.745344 6.269501 5.555504 43 H 4.951032 5.405481 7.173819 5.815564 3.496366 44 H 6.468584 4.456012 4.879435 7.253675 7.021179 45 H 6.341018 6.897373 8.601460 6.865026 4.848793 46 H 4.564516 5.031215 6.130402 4.701234 3.713346 47 H 8.288514 8.713004 10.405926 8.628108 6.867541 48 H 7.040400 7.345948 8.495968 7.042675 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623590 6.791233 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491755 4.159076 6.818442 4.215558 4.791844 22 C 6.646803 7.273687 1.367406 8.001200 8.542300 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890918 7.762436 1.475678 9.245009 9.135362 25 C 4.666053 4.190031 7.299444 5.280037 4.851721 26 C 9.115349 9.127097 2.510761 10.481143 10.494480 27 C 8.058941 7.517311 2.482092 9.366388 8.896021 28 C 10.301886 10.113301 3.780892 11.660635 11.493868 29 C 9.375996 8.681284 3.761775 10.665403 10.048622 30 C 10.420924 9.916494 4.270237 11.746663 11.294460 31 C 11.767722 11.135093 5.705980 13.078527 12.502732 32 H 2.754502 3.835492 4.311137 3.979368 4.804540 33 H 4.136650 4.474070 3.596620 5.461206 5.726621 34 H 2.925426 4.168168 4.666886 4.207784 5.167314 35 H 4.583805 3.832187 4.100552 5.607196 4.993658 36 H 3.406219 2.990245 5.353782 4.191202 3.845353 37 H 4.579304 4.618851 4.323572 5.545380 5.575182 38 H 3.999835 2.888775 4.900283 5.050726 4.202144 39 H 3.348938 1.083056 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389151 4.640226 7.065945 4.039949 5.153749 43 H 7.562944 8.310615 2.211318 8.906867 9.566123 44 H 5.551214 4.730314 8.029455 6.047714 5.283386 45 H 9.256004 9.530186 2.741044 10.622084 10.870137 46 H 7.278567 6.543911 2.668203 8.543994 7.914402 47 H 11.243203 11.149543 4.656573 12.609550 12.527831 48 H 9.700021 8.750820 4.629251 10.935670 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867618 0.000000 23 C 4.793898 8.835909 0.000000 24 C 7.817053 2.539588 9.776612 0.000000 25 C 2.088616 7.704302 5.338478 7.997330 0.000000 26 C 8.939016 3.035941 11.084372 1.399933 9.195471 27 C 7.884314 3.763269 9.710482 1.399827 7.702757 28 C 9.965374 4.416115 12.180648 2.421252 10.009238 29 C 9.027909 4.946906 10.939488 2.420815 8.652386 30 C 10.007036 5.211784 12.117223 2.794779 9.764411 31 C 11.236839 6.623737 13.388200 4.230547 10.841782 32 H 4.831091 4.224016 4.836649 5.693118 5.969600 33 H 3.243408 3.829505 6.113356 4.585574 3.882360 34 H 2.647158 4.489186 5.156177 5.921559 4.135071 35 H 6.336581 4.874081 5.750336 4.904299 6.507984 36 H 6.022253 5.793399 4.349338 6.405492 6.493229 37 H 6.910319 4.662603 5.961432 5.391933 7.551029 38 H 3.710281 5.646795 5.099115 5.568623 3.194224 39 H 4.615823 7.252676 3.371002 7.380103 4.214238 40 H 4.697748 8.506261 2.160709 9.964720 6.002159 41 H 5.603639 9.413103 2.143075 9.806594 5.336352 42 H 1.080393 6.910539 4.872153 8.184753 3.148067 43 H 7.604677 1.079786 9.805193 2.944073 8.506701 44 H 3.132450 8.545005 5.901590 8.591556 1.080254 45 H 9.156226 2.749305 11.340014 2.161333 9.637447 46 H 7.197645 4.021165 8.793295 2.144979 6.899005 47 H 10.865062 5.081480 13.177754 3.404590 10.970339 48 H 9.296438 5.885194 11.079636 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807071 6.140807 8.074817 7.519129 8.387941 33 H 5.726516 4.789542 6.796257 6.025034 6.925665 34 H 6.987026 6.324538 8.191642 7.632537 8.477435 35 H 6.201680 4.737545 7.149385 5.917429 7.029260 36 H 7.666846 6.402979 8.731513 7.639926 8.721928 37 H 6.497199 5.641531 7.608462 6.888013 7.781183 38 H 6.926352 5.151286 7.762808 6.223345 7.459310 39 H 8.772869 6.957405 9.651410 8.028818 9.322659 40 H 11.143028 10.193601 12.371253 11.519816 12.545822 41 H 11.188285 9.440392 12.115180 10.514602 11.810774 42 H 9.238911 8.418578 10.348265 9.620591 10.523034 43 H 2.934098 4.300158 4.263567 5.301771 5.288122 44 H 9.792664 8.146965 10.498756 8.976914 10.127228 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238724 3.322197 0.000000 34 H 9.841037 2.599020 1.779351 0.000000 35 H 8.278138 3.058740 4.261123 4.720136 0.000000 36 H 10.008262 2.496808 4.737951 4.537812 1.776506 37 H 9.099698 2.478569 4.893223 4.857087 1.774729 38 H 8.624283 4.034606 2.557304 3.475646 3.466689 39 H 10.472435 4.285716 4.507764 4.622779 3.501488 40 H 13.904336 4.514568 6.141128 4.681947 6.487680 41 H 12.955637 5.777869 6.575291 6.168808 5.545191 42 H 11.801583 4.751545 3.639210 2.544057 6.733983 43 H 6.629018 5.160646 4.661184 5.263409 5.932400 44 H 11.108835 6.907184 4.771605 5.186597 7.116737 45 H 4.584773 6.835417 5.987012 7.042476 6.638821 46 H 4.601056 5.573722 4.243895 5.789903 3.927060 47 H 2.673484 8.952188 7.713080 9.051053 8.152380 48 H 2.675298 8.048727 6.475269 8.136762 6.159147 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969466 4.807584 0.000000 39 H 3.114205 4.662208 2.413474 0.000000 40 H 5.007792 6.207900 6.026128 4.947820 0.000000 41 H 4.500221 6.268654 4.752599 2.497633 4.296163 42 H 6.248667 7.041144 4.525507 5.267129 4.289688 43 H 6.833330 5.630710 6.634491 8.310795 9.344201 44 H 7.180136 8.307862 3.719392 4.592597 6.800096 45 H 7.953047 6.665687 7.481921 9.286306 11.196331 46 H 5.601867 5.076288 4.192817 5.928583 9.423361 47 H 9.703363 8.498814 8.809617 10.713115 13.283111 48 H 7.904878 7.330864 6.277389 7.993174 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055495 0.000000 43 H 10.456076 7.579711 0.000000 44 H 5.570313 4.163439 9.350202 0.000000 45 H 11.633139 9.333807 2.299880 10.316076 0.000000 46 H 8.415275 7.800395 4.763198 7.314282 4.292755 47 H 13.169176 11.201676 4.722878 11.469462 2.457480 48 H 10.449407 9.982988 6.317875 8.883978 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403392746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981683267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2509 2033. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2412 764. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000163 -0.000001868 -0.000001189 2 9 0.000000096 -0.000001270 -0.000000413 3 9 -0.000000088 0.000000950 -0.000000241 4 8 -0.000000006 0.000000916 0.000000309 5 7 0.000000014 -0.000000472 0.000001584 6 7 0.000000024 -0.000000145 -0.000000748 7 7 0.000000090 0.000000462 0.000001921 8 7 0.000000096 -0.000000650 0.000002792 9 7 -0.000000178 0.000001167 0.000000394 10 6 -0.000000052 0.000000017 -0.000000103 11 6 -0.000000019 -0.000000148 -0.000001064 12 6 0.000000120 -0.000000845 0.000000721 13 6 -0.000000031 0.000000349 -0.000000108 14 6 -0.000000049 0.000000636 -0.000001696 15 6 0.000000071 -0.000000652 -0.000000944 16 6 0.000000070 -0.000000368 -0.000000231 17 6 -0.000000061 0.000001213 0.000000087 18 6 0.000000054 -0.000000815 -0.000000749 19 6 -0.000000032 -0.000000166 -0.000000356 20 6 -0.000000112 0.000001429 0.000000009 21 6 -0.000000159 -0.000000765 0.000002104 22 6 0.000000120 -0.000001707 -0.000000989 23 6 -0.000000024 0.000000749 -0.000000235 24 6 0.000000063 -0.000000379 -0.000000540 25 6 -0.000000048 0.000000132 0.000002832 26 6 0.000000017 -0.000000867 -0.000000749 27 6 -0.000000052 0.000000545 -0.000000095 28 6 0.000000005 -0.000000483 -0.000000449 29 6 -0.000000114 0.000000950 0.000000058 30 6 -0.000000124 0.000000405 0.000000002 31 6 0.000000202 0.000000928 0.000000036 32 1 0.000000052 -0.000000789 -0.000001242 33 1 0.000000115 -0.000000777 0.000000833 34 1 0.000000067 -0.000001394 0.000000493 35 1 -0.000000080 0.000001165 -0.000001451 36 1 -0.000000062 0.000000916 -0.000001754 37 1 -0.000000009 0.000000387 -0.000002416 38 1 -0.000000100 0.000000952 0.000000959 39 1 -0.000000145 0.000001753 0.000000201 40 1 0.000000054 -0.000000728 -0.000000490 41 1 -0.000000147 0.000002162 0.000000132 42 1 0.000000111 -0.000001602 0.000001745 43 1 0.000000154 -0.000002278 -0.000001021 44 1 -0.000000074 0.000000793 0.000003330 45 1 0.000000120 -0.000001580 -0.000001004 46 1 -0.000000083 0.000000953 -0.000000038 47 1 0.000000086 -0.000000869 -0.000000606 48 1 -0.000000112 0.000001690 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000053 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 38 DE= -5.91D-12 DEPred=-2.36D-11 R= 2.51D-01 Trust test= 2.51D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00116 0.00291 0.00333 0.00399 0.00597 Eigenvalues --- 0.00753 0.01034 0.01277 0.01510 0.01601 Eigenvalues --- 0.01781 0.01829 0.01960 0.02089 0.02102 Eigenvalues --- 0.02151 0.02163 0.02188 0.02194 0.02200 Eigenvalues --- 0.02211 0.02217 0.02228 0.02241 0.02264 Eigenvalues --- 0.02275 0.02288 0.02293 0.02322 0.02498 Eigenvalues --- 0.02521 0.02730 0.02923 0.03388 0.03862 Eigenvalues --- 0.04873 0.05070 0.05122 0.05574 0.05633 Eigenvalues --- 0.05700 0.05881 0.06431 0.06563 0.06754 Eigenvalues --- 0.08162 0.08184 0.08356 0.09367 0.12554 Eigenvalues --- 0.14362 0.15078 0.15278 0.15957 0.15998 Eigenvalues --- 0.15999 0.16002 0.16004 0.16011 0.16023 Eigenvalues --- 0.16054 0.16084 0.16114 0.16368 0.17322 Eigenvalues --- 0.17527 0.19202 0.20887 0.21958 0.22191 Eigenvalues --- 0.22735 0.22949 0.23136 0.23958 0.24106 Eigenvalues --- 0.24297 0.24546 0.24814 0.24978 0.25014 Eigenvalues --- 0.25221 0.25532 0.25907 0.26901 0.27605 Eigenvalues --- 0.28608 0.29398 0.29728 0.31001 0.31460 Eigenvalues --- 0.31972 0.32686 0.33490 0.33946 0.34515 Eigenvalues --- 0.34581 0.34676 0.34828 0.34923 0.35106 Eigenvalues --- 0.35477 0.35493 0.35520 0.35615 0.35675 Eigenvalues --- 0.35747 0.35794 0.36023 0.36073 0.36316 Eigenvalues --- 0.36665 0.40518 0.40937 0.42017 0.42567 Eigenvalues --- 0.43121 0.43515 0.44463 0.45925 0.46562 Eigenvalues --- 0.46678 0.46917 0.47504 0.47785 0.47823 Eigenvalues --- 0.48039 0.49754 0.50286 0.50503 0.51979 Eigenvalues --- 0.52847 0.53480 0.54779 0.56017 0.61398 Eigenvalues --- 0.62652 0.65139 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.49110152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 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 0.000019 0.000004 NO Predicted change in Energy=-1.140233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716855 2.594902 2 9 0 -3.549016 -0.961865 1.776666 3 9 0 -6.994106 -0.947366 -1.385869 4 8 0 -0.814746 0.224930 -1.275972 5 7 0 -2.101907 2.015410 0.698681 6 7 0 1.550929 -1.060913 0.252296 7 7 0 -1.836204 2.723543 -0.423189 8 7 0 -3.642118 3.569119 0.631580 9 7 0 8.616252 1.014747 -1.665548 10 6 0 -1.510493 -0.227554 -0.142382 11 6 0 -0.881036 -1.589879 0.279228 12 6 0 -1.350830 0.812446 0.994246 13 6 0 -2.997670 -0.432031 -0.467442 14 6 0 -0.814497 -2.562924 -0.902276 15 6 0 0.484314 -1.420826 0.894340 16 6 0 -3.942819 -0.785173 0.493556 17 6 0 -3.470368 -0.263545 -1.768787 18 6 0 2.651578 -0.990967 1.079626 19 6 0 -5.287140 -0.963901 0.218984 20 6 0 -4.810633 -0.433425 -2.097503 21 6 0 -3.185563 2.525982 1.302929 22 6 0 2.407054 -1.309670 2.386698 23 6 0 -5.697939 -0.780534 -1.092147 24 6 0 3.945299 -0.575424 0.504097 25 6 0 -2.786474 3.642790 -0.416310 26 6 0 5.143799 -0.717408 1.213500 27 6 0 3.978000 -0.023333 -0.781843 28 6 0 6.346657 -0.308242 0.660796 29 6 0 5.176103 0.387250 -1.344883 30 6 0 6.366445 0.247974 -0.623227 31 6 0 7.610795 0.671970 -1.200509 32 1 0 -1.537708 -2.008197 1.047586 33 1 0 -0.294334 1.072328 1.085256 34 1 0 -1.710218 0.424366 1.946363 35 1 0 -0.148928 -2.172583 -1.672737 36 1 0 -1.807665 -2.710418 -1.333182 37 1 0 -0.435141 -3.531220 -0.567363 38 1 0 -0.997094 1.175214 -1.371439 39 1 0 -2.754324 0.001174 -2.537041 40 1 0 -5.985200 -1.234258 1.000765 41 1 0 -5.166140 -0.300278 -3.111879 42 1 0 -3.593515 2.113616 2.214400 43 1 0 3.090663 -1.315278 3.222511 44 1 0 -2.856923 4.391230 -1.192083 45 1 0 5.146244 -1.163006 2.202283 46 1 0 3.049889 0.079797 -1.331622 47 1 0 7.271359 -0.422641 1.214885 48 1 0 5.194709 0.816642 -2.340168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066729 3.481428 6.087447 2.960044 0.000000 6 N 2.560455 5.323810 8.701385 3.096032 4.796481 7 N 5.960384 4.621182 6.403615 2.830845 1.353013 8 N 7.148898 4.674367 5.975330 4.776650 2.188781 9 N 9.351760 12.796467 15.735673 9.472028 11.021335 10 C 3.851078 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123274 6.368280 2.390935 3.829436 12 C 3.658205 2.931276 6.372476 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855206 14 C 3.924388 4.149424 6.405581 2.812788 5.018131 15 C 1.746808 4.154142 7.832643 3.017669 4.305176 16 C 5.227569 1.353762 3.587325 3.733146 3.357722 17 C 6.243757 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239718 9.955893 4.363789 5.637291 19 C 6.533476 2.333978 2.342982 4.863180 4.387723 20 C 7.389971 4.108542 2.353320 4.132245 4.599200 21 C 5.931048 3.538587 5.813672 4.191222 1.341681 22 C 1.716823 5.997322 10.136337 5.113721 5.851178 23 C 7.488399 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611408 11.107696 5.144633 6.581717 25 C 7.093367 5.156885 6.301885 4.038378 2.088110 26 C 4.710919 8.714468 12.415246 6.526081 7.761030 27 C 4.967475 8.005172 11.027502 4.824543 6.581314 28 C 6.084588 9.979817 13.511969 7.437812 8.762365 29 C 6.286456 9.364394 12.243238 5.993444 7.732819 30 C 6.762836 10.273245 13.435580 7.210833 8.751244 31 C 8.194577 11.665092 14.695569 8.437730 9.987409 32 H 2.779035 2.381539 6.067895 3.302794 4.077925 33 H 3.339751 3.899865 7.421090 2.562091 2.075130 34 H 3.327047 2.309028 6.395693 3.350386 2.059503 35 H 4.385496 4.992476 6.959879 2.519684 5.193943 36 H 4.792728 3.969999 5.478165 3.099262 5.152523 37 H 3.834288 4.668219 7.096920 3.841209 5.928413 38 H 5.211158 4.581482 6.361581 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866872 40 H 6.940287 2.571228 2.606956 5.834925 5.072629 41 H 8.342753 5.191402 2.596015 4.751949 5.410388 42 H 5.805435 3.106795 5.821991 4.844728 2.128836 43 H 2.454236 6.804462 11.093922 6.153114 6.665282 44 H 8.042150 6.160202 6.756808 4.640644 3.128827 45 H 4.446119 8.707994 12.661337 7.039747 8.055982 46 H 4.891282 7.368315 10.096527 3.867760 5.865981 47 H 6.788082 10.848359 14.510092 8.485801 9.698901 48 H 7.106959 9.826706 12.352718 6.131574 7.994515 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609552 10.663830 12.730642 0.000000 10 C 3.197274 2.982267 4.422394 10.315731 0.000000 11 C 2.488973 4.473404 5.861995 10.038163 1.558813 12 C 3.532728 2.428374 3.602884 10.317856 1.548875 13 C 4.647931 3.362827 4.199091 11.764854 1.535959 14 C 3.030563 5.405566 6.924602 10.115401 2.552607 15 C 1.295926 4.929146 6.480435 8.866422 2.545181 16 C 5.505952 4.193965 4.366844 12.869798 2.575183 17 C 5.471197 3.661123 4.525546 12.154467 2.547077 18 C 1.378694 6.016330 7.784969 6.865581 4.404423 19 C 6.838838 5.091030 4.839897 14.169361 3.864693 20 C 6.810636 4.649409 4.983340 13.511662 3.841329 21 C 6.033573 2.199837 1.321850 12.262892 3.532243 22 C 2.313115 6.493651 7.967151 7.770312 4.786898 23 C 7.377819 5.257286 5.110490 14.437724 4.329266 24 C 2.456036 6.720776 8.646525 5.390157 5.504963 25 C 6.433111 1.322148 1.354853 11.768150 4.084450 26 C 3.735053 7.952316 9.793125 4.831895 6.808669 27 C 2.834906 6.440414 8.542229 4.834452 5.529392 28 C 4.871591 8.793518 10.714963 3.509022 7.898507 29 C 4.217824 7.448505 9.580799 3.511581 6.821624 30 C 5.066451 8.570409 10.619599 2.595381 7.905915 31 C 6.468037 9.698400 11.763421 1.159612 9.226412 32 H 3.327088 4.964035 5.975622 10.936279 2.141834 33 H 2.941009 2.716483 4.200887 9.325705 2.162367 34 H 3.963710 3.304068 3.917954 10.955840 2.197213 35 H 2.798406 5.327319 7.104886 9.326709 2.824710 36 H 4.063836 5.509703 6.830672 11.074537 2.769644 37 H 3.273947 6.411382 7.882701 10.188206 3.500171 38 H 3.758882 2.000152 4.091335 9.619182 1.934404 39 H 5.238666 3.566876 4.853717 11.448878 2.708103 40 H 7.575189 5.908130 5.357122 15.012316 4.726863 41 H 7.550844 5.240326 5.595387 13.920326 4.710303 42 H 6.355532 3.227543 2.150854 12.858457 3.921030 43 H 3.355244 7.340110 8.712095 7.736554 5.803127 44 H 7.158299 2.101010 2.148986 11.969066 4.924217 45 H 4.091353 8.411478 10.104229 5.634153 7.119317 46 H 2.461077 5.629258 7.798237 5.654204 4.722907 47 H 5.835863 9.773918 11.635222 3.488798 8.888260 48 H 4.850074 7.532916 9.720954 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493818 0.000000 16 C 3.173012 3.085690 1.393390 3.859423 4.490456 17 C 3.557831 3.644797 1.394750 3.618237 4.906226 18 C 3.671335 4.390770 5.883862 4.290998 2.217237 19 C 4.450756 4.387593 2.448620 4.880434 5.828771 20 C 4.735817 4.804304 2.438019 4.683208 6.161376 21 C 4.826916 2.529375 3.452442 6.031737 5.404834 22 C 3.915544 4.534753 6.174739 4.771413 2.436475 23 C 5.073289 5.078186 2.793414 5.202016 6.525056 24 C 4.936922 5.496855 7.012080 5.346373 3.584050 25 C 5.612067 3.472980 4.080611 6.529605 6.168960 26 C 6.158954 6.675982 8.318084 6.586632 4.723077 27 C 5.214420 5.678860 6.994702 5.425131 4.119274 28 C 7.350357 7.785785 9.413007 7.668697 5.971553 29 C 6.575387 6.946450 8.261457 6.692287 5.504193 30 C 7.531143 7.905137 9.390065 7.716537 6.299791 31 C 8.911609 9.227535 10.690918 9.029896 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175633 2.618885 34 H 2.743003 1.089171 2.866601 4.223856 3.054088 35 H 2.164646 4.179446 3.549308 1.090393 2.748822 36 H 2.171201 4.246903 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726855 38 H 3.222407 2.419338 2.720799 3.771887 3.750699 39 H 3.737917 3.885607 2.128408 3.606935 4.928005 40 H 5.167163 5.066204 3.424111 5.667724 6.473079 41 H 5.614694 5.714455 3.422377 5.379471 7.016627 42 H 4.981798 2.865564 3.745348 6.269501 5.555495 43 H 4.951032 5.405482 7.173819 5.815562 3.496365 44 H 6.468582 4.456012 4.879422 7.253672 7.021184 45 H 6.341015 6.897372 8.601459 6.865019 4.848791 46 H 4.564519 5.031180 6.130395 4.701254 3.713348 47 H 8.288513 8.712994 10.405925 8.628108 6.867540 48 H 7.040403 7.345912 8.495962 7.042696 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491742 4.159088 6.818432 4.215547 4.791855 22 C 6.646801 7.273686 1.367406 8.001197 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762435 1.475678 9.245006 9.135362 25 C 4.666031 4.190031 7.299448 5.280012 4.851717 26 C 9.115346 9.127097 2.510761 10.481140 10.494479 27 C 8.058934 7.517310 2.482092 9.366383 8.896022 28 C 10.301881 10.113301 3.780892 11.660631 11.493868 29 C 9.375989 8.681284 3.761775 10.665399 10.048623 30 C 10.420918 9.916494 4.270237 11.746659 11.294462 31 C 11.767715 11.135094 5.705980 13.078523 12.502734 32 H 2.754504 3.835484 4.311137 3.979368 4.804532 33 H 4.136649 4.474071 3.596611 5.461206 5.726623 34 H 2.925429 4.168175 4.666869 4.207789 5.167323 35 H 4.583813 3.832182 4.100555 5.607204 4.993655 36 H 3.406233 2.990237 5.353784 4.191215 3.845347 37 H 4.579315 4.618844 4.323574 5.545390 5.575176 38 H 3.999828 2.888771 4.900293 5.050718 4.202138 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398483 1.083084 42 H 3.389144 4.640241 7.065928 4.039946 5.153766 43 H 7.562941 8.310615 2.211318 8.906863 9.566122 44 H 5.551189 4.730310 8.029464 6.047685 5.283376 45 H 9.256003 9.530186 2.741043 10.622082 10.870136 46 H 7.278559 6.543910 2.668203 8.543989 7.914403 47 H 11.243200 11.149543 4.656573 12.609547 12.527831 48 H 9.700012 8.750820 4.629251 10.935665 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867616 0.000000 23 C 4.793899 8.835907 0.000000 24 C 7.817036 2.539587 9.776610 0.000000 25 C 2.088616 7.704313 5.338462 7.997328 0.000000 26 C 8.939007 3.035941 11.084370 1.399933 9.195479 27 C 7.884283 3.763268 9.710481 1.399827 7.702739 28 C 9.965360 4.416115 12.180647 2.421252 10.009241 29 C 9.027876 4.946904 10.939487 2.420815 8.652365 30 C 10.007011 5.211783 12.117222 2.794779 9.764401 31 C 11.236811 6.623736 13.388200 4.230547 10.841769 32 H 4.831087 4.224016 4.836644 5.693118 5.969595 33 H 3.243409 3.829511 6.113357 4.585556 3.882363 34 H 2.647157 4.489176 5.156185 5.921537 4.135070 35 H 6.336581 4.874081 5.750340 4.904306 6.507982 36 H 6.022255 5.793397 4.349342 6.405497 6.493225 37 H 6.910318 4.662599 5.961435 5.391940 7.551026 38 H 3.710285 5.646810 5.099107 5.568628 3.194227 39 H 4.615841 7.252677 3.371002 7.380104 4.214250 40 H 4.697730 8.506258 2.160709 9.964716 6.002128 41 H 5.603655 9.413101 2.143075 9.806595 5.336355 42 H 1.080393 6.910528 4.872162 8.184730 3.148067 43 H 7.604675 1.079786 9.805190 2.944072 8.506715 44 H 3.132449 8.545021 5.901568 8.591561 1.080254 45 H 9.156227 2.749306 11.340012 2.161332 9.637465 46 H 7.197607 4.021163 8.793294 2.144979 6.898975 47 H 10.865052 5.081480 13.177753 3.404590 10.970348 48 H 9.296396 5.885192 11.079635 3.404221 8.682605 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140809 8.074817 7.519131 8.387942 33 H 5.726507 4.789506 6.796242 6.024996 6.925637 34 H 6.987009 6.324506 8.191620 7.632502 8.477405 35 H 6.201682 4.737563 7.149390 5.917448 7.029271 36 H 7.666846 6.402993 8.731516 7.639941 8.721938 37 H 6.497198 5.641550 7.608466 6.888033 7.781196 38 H 6.926362 5.151281 7.762816 6.223339 7.459310 39 H 8.772870 6.957406 9.651412 8.028820 9.322661 40 H 11.143025 10.193595 12.371249 11.519810 12.545816 41 H 11.188286 9.440395 12.115182 10.514607 11.810778 42 H 9.238894 8.418543 10.348242 9.620552 10.523001 43 H 2.934099 4.300156 4.263567 5.301768 5.288120 44 H 9.792679 8.146953 10.498766 8.976898 10.127225 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238693 3.322203 0.000000 34 H 9.841006 2.599023 1.779351 0.000000 35 H 8.278151 3.058740 4.261117 4.720133 0.000000 36 H 10.008274 2.496807 4.737951 4.537816 1.776506 37 H 9.099713 2.478570 4.893223 4.857087 1.774729 38 H 8.624281 4.034606 2.557305 3.475648 3.466686 39 H 10.472438 4.285706 4.507767 4.622787 3.501475 40 H 13.904330 4.514571 6.141127 4.681950 6.487691 41 H 12.955642 5.777858 6.575294 6.168817 5.545185 42 H 11.801547 4.751541 3.639209 2.544055 6.733983 43 H 6.629016 5.160645 4.661193 5.263400 5.932400 44 H 11.108829 6.907178 4.771609 5.186597 7.116735 45 H 4.584773 6.835415 5.987016 7.042466 6.638816 46 H 4.601056 5.573724 4.243848 5.789865 3.927087 47 H 2.673484 8.952187 7.713070 9.051034 8.152381 48 H 2.675298 8.048729 6.475222 8.136723 6.159172 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807582 0.000000 39 H 3.114188 4.662193 2.413473 0.000000 40 H 5.007809 6.207915 6.026119 4.947820 0.000000 41 H 4.500210 6.268644 4.752594 2.497633 4.296163 42 H 6.248672 7.041144 4.525511 5.267148 4.289677 43 H 6.833328 5.630705 6.634507 8.310797 9.344197 44 H 7.180129 8.307858 3.719394 4.592607 6.800060 45 H 7.953041 6.665676 7.481936 9.286306 11.196329 46 H 5.601887 5.076315 4.192803 5.928584 9.423355 47 H 9.703363 8.498813 8.809627 10.713117 13.283107 48 H 7.904899 7.330891 6.277375 7.993177 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055517 0.000000 43 H 10.456075 7.579699 0.000000 44 H 5.570309 4.163438 9.350222 0.000000 45 H 11.633137 9.333799 2.299884 10.316101 0.000000 46 H 8.415278 7.800353 4.763194 7.314257 4.292755 47 H 13.169178 11.201657 4.722879 11.469479 2.457480 48 H 10.449414 9.982942 6.317871 8.883950 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410081555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988371738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1296 818. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000104 -0.000001884 -0.000001171 2 9 0.000000136 -0.000001292 -0.000000463 3 9 -0.000000041 0.000000952 -0.000000240 4 8 -0.000000147 0.000000932 0.000000224 5 7 -0.000000021 -0.000000635 0.000001589 6 7 -0.000000056 -0.000000210 -0.000000725 7 7 0.000000002 0.000000206 0.000002226 8 7 0.000000017 -0.000000378 0.000002783 9 7 -0.000000070 0.000001187 0.000000341 10 6 0.000000069 0.000000135 0.000000084 11 6 0.000000047 -0.000000211 -0.000000919 12 6 -0.000000016 -0.000000657 0.000000668 13 6 -0.000000008 0.000000275 -0.000000036 14 6 -0.000000025 0.000000578 -0.000001748 15 6 0.000000120 -0.000000577 -0.000001025 16 6 -0.000000007 -0.000000363 -0.000000284 17 6 -0.000000134 0.000001222 -0.000000010 18 6 0.000000032 -0.000000786 -0.000000837 19 6 0.000000019 -0.000000191 -0.000000376 20 6 -0.000000114 0.000001464 0.000000014 21 6 0.000000245 -0.000001049 0.000001992 22 6 0.000000122 -0.000001667 -0.000000929 23 6 -0.000000067 0.000000728 -0.000000154 24 6 0.000000040 -0.000000354 -0.000000526 25 6 -0.000000112 0.000000316 0.000002712 26 6 0.000000101 -0.000000838 -0.000000675 27 6 -0.000000039 0.000000533 -0.000000202 28 6 0.000000016 -0.000000467 -0.000000436 29 6 -0.000000050 0.000000935 0.000000092 30 6 0.000000010 0.000000467 -0.000000131 31 6 -0.000000142 0.000000835 0.000000193 32 1 0.000000033 -0.000000748 -0.000001264 33 1 0.000000007 -0.000000787 0.000000839 34 1 0.000000119 -0.000001414 0.000000426 35 1 -0.000000083 0.000001161 -0.000001451 36 1 -0.000000068 0.000000922 -0.000001764 37 1 -0.000000031 0.000000380 -0.000002397 38 1 -0.000000016 0.000000947 0.000000956 39 1 -0.000000099 0.000001789 0.000000224 40 1 0.000000067 -0.000000748 -0.000000503 41 1 -0.000000162 0.000002178 0.000000115 42 1 0.000000092 -0.000001585 0.000001745 43 1 0.000000181 -0.000002294 -0.000001003 44 1 -0.000000065 0.000000839 0.000003308 45 1 0.000000118 -0.000001544 -0.000001021 46 1 -0.000000066 0.000000912 -0.000000028 47 1 0.000000063 -0.000000845 -0.000000593 48 1 -0.000000122 0.000001629 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000039 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 19 39 DE= -1.77D-11 DEPred=-1.14D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00160 0.00293 0.00326 0.00461 0.00605 Eigenvalues --- 0.00757 0.01033 0.01268 0.01510 0.01583 Eigenvalues --- 0.01760 0.01828 0.01951 0.02085 0.02102 Eigenvalues --- 0.02151 0.02163 0.02178 0.02191 0.02200 Eigenvalues --- 0.02211 0.02216 0.02228 0.02240 0.02265 Eigenvalues --- 0.02275 0.02288 0.02291 0.02323 0.02492 Eigenvalues --- 0.02518 0.02721 0.02918 0.03395 0.03864 Eigenvalues --- 0.04881 0.05097 0.05107 0.05579 0.05632 Eigenvalues --- 0.05700 0.05842 0.06413 0.06498 0.06706 Eigenvalues --- 0.08150 0.08184 0.08354 0.09349 0.12558 Eigenvalues --- 0.14283 0.15047 0.15267 0.15959 0.15998 Eigenvalues --- 0.15999 0.16002 0.16003 0.16010 0.16022 Eigenvalues --- 0.16057 0.16085 0.16120 0.16384 0.17319 Eigenvalues --- 0.17571 0.19168 0.20598 0.21947 0.22085 Eigenvalues --- 0.22713 0.22892 0.23142 0.23968 0.24118 Eigenvalues --- 0.24304 0.24528 0.24810 0.24980 0.24998 Eigenvalues --- 0.25242 0.25532 0.25907 0.26887 0.27619 Eigenvalues --- 0.28588 0.29324 0.29731 0.31104 0.31430 Eigenvalues --- 0.31892 0.32680 0.33339 0.33973 0.34516 Eigenvalues --- 0.34576 0.34688 0.34828 0.34911 0.35115 Eigenvalues --- 0.35478 0.35491 0.35512 0.35615 0.35676 Eigenvalues --- 0.35734 0.35800 0.36022 0.36079 0.36280 Eigenvalues --- 0.36694 0.40300 0.40950 0.41995 0.42541 Eigenvalues --- 0.43080 0.43498 0.44442 0.45902 0.46512 Eigenvalues --- 0.46710 0.46893 0.47466 0.47789 0.47823 Eigenvalues --- 0.48015 0.49605 0.50265 0.50478 0.51927 Eigenvalues --- 0.52876 0.53448 0.54768 0.56061 0.61359 Eigenvalues --- 0.62524 0.65095 1.28222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.92729052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59540523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12275 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12238 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 0.00000 0.00000 0.00001 0.00001 -2.83084 D6 -0.74550 -0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 0.00000 0.00000 0.00001 0.00001 1.36992 D8 3.03580 0.00000 0.00000 0.00000 0.00000 3.03581 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 -0.00000 0.00000 -0.00000 -0.00000 -1.03238 D11 1.05128 -0.00000 0.00000 -0.00000 -0.00000 1.05128 D12 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D13 1.96473 0.00000 0.00000 0.00000 0.00000 1.96474 D14 -2.23479 0.00000 0.00000 0.00001 0.00001 -2.23479 D15 -0.16918 0.00000 0.00000 0.00001 0.00001 -0.16917 D16 -0.01773 -0.00000 0.00000 0.00000 0.00000 -0.01773 D17 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D18 -3.02688 -0.00000 0.00000 -0.00000 -0.00000 -3.02688 D19 0.11944 -0.00000 0.00000 -0.00001 -0.00001 0.11943 D20 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D21 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D22 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D23 -3.12669 0.00000 0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D25 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D26 0.01536 0.00000 0.00000 -0.00000 -0.00000 0.01536 D27 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D28 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D30 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90578 D31 1.26151 0.00000 0.00000 -0.00000 -0.00000 1.26151 D32 -2.97533 -0.00000 0.00000 -0.00000 -0.00000 -2.97533 D33 -2.97622 -0.00000 0.00000 -0.00000 -0.00000 -2.97622 D34 -0.80893 0.00000 0.00000 -0.00000 -0.00000 -0.80893 D35 1.23742 -0.00000 0.00000 -0.00000 -0.00000 1.23742 D36 1.19003 -0.00000 0.00000 0.00000 0.00000 1.19003 D37 -2.92587 0.00000 0.00000 0.00000 0.00000 -2.92587 D38 -0.87952 -0.00000 0.00000 -0.00000 -0.00000 -0.87952 D39 1.23619 -0.00000 0.00000 -0.00000 -0.00000 1.23619 D40 -0.84766 -0.00000 0.00000 -0.00000 -0.00000 -0.84766 D41 -2.95396 0.00000 0.00000 -0.00000 -0.00000 -2.95396 D42 -2.99277 0.00000 0.00000 -0.00000 -0.00000 -2.99277 D43 1.20657 0.00000 0.00000 -0.00000 -0.00000 1.20657 D44 -0.89974 0.00000 0.00000 -0.00000 -0.00000 -0.89974 D45 -0.88383 -0.00000 0.00000 -0.00000 -0.00000 -0.88384 D46 -2.96768 -0.00000 0.00000 -0.00000 -0.00000 -2.96768 D47 1.20920 0.00000 0.00000 -0.00000 -0.00000 1.20920 D48 -3.05982 -0.00000 0.00000 -0.00001 -0.00001 -3.05982 D49 0.07817 -0.00000 0.00000 -0.00001 -0.00001 0.07817 D50 1.16153 -0.00000 0.00000 -0.00001 -0.00001 1.16152 D51 -1.98367 -0.00000 0.00000 -0.00001 -0.00001 -1.98368 D52 -0.95684 0.00000 0.00000 -0.00001 -0.00001 -0.95685 D53 2.18115 0.00000 0.00000 -0.00001 -0.00001 2.18114 D54 1.11782 -0.00000 0.00000 0.00000 0.00000 1.11782 D55 -0.98361 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07332 -0.00000 0.00000 0.00000 0.00000 -3.07331 D57 -1.06847 0.00000 0.00000 0.00000 0.00000 -1.06846 D58 3.11329 0.00000 0.00000 0.00000 0.00000 3.11329 D59 1.02359 0.00000 0.00000 0.00000 0.00000 1.02359 D60 -3.12315 -0.00000 0.00000 0.00000 0.00000 -3.12315 D61 1.05861 -0.00000 0.00000 0.00000 0.00000 1.05861 D62 -1.03110 -0.00000 0.00000 0.00000 0.00000 -1.03110 D63 1.92894 -0.00000 0.00000 -0.00001 -0.00001 1.92893 D64 -1.21813 -0.00000 0.00000 -0.00000 -0.00000 -1.21814 D65 -2.17667 -0.00000 0.00000 -0.00001 -0.00001 -2.17668 D66 0.95944 0.00000 0.00000 -0.00000 -0.00000 0.95943 D67 -0.10595 -0.00000 0.00000 -0.00001 -0.00001 -0.10596 D68 3.03016 0.00000 0.00000 -0.00000 -0.00000 3.03015 D69 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D70 3.13337 0.00000 0.00000 -0.00000 -0.00000 3.13337 D71 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D72 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D73 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D74 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13088 -0.00000 0.00000 -0.00000 -0.00000 -3.13088 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D81 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12286 -0.00000 0.00000 -0.00001 -0.00001 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93234 -0.00000 0.00000 -0.00006 -0.00006 -2.93240 D90 0.21107 -0.00000 0.00000 -0.00006 -0.00006 0.21101 D91 0.22478 -0.00000 0.00000 -0.00007 -0.00007 0.22471 D92 -2.91500 -0.00000 0.00000 -0.00007 -0.00007 -2.91506 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00001 -0.00001 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 0.00000 -0.00001 -0.00001 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00815 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 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 0.000040 0.000004 NO Predicted change in Energy=-1.786337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716861 2.594896 2 9 0 -3.549014 -0.961896 1.776657 3 9 0 -6.994107 -0.947357 -1.385876 4 8 0 -0.814747 0.224940 -1.275967 5 7 0 -2.101910 2.015405 0.698696 6 7 0 1.550929 -1.060914 0.252293 7 7 0 -1.836201 2.723547 -0.423167 8 7 0 -3.642115 3.569120 0.631604 9 7 0 8.616252 1.014733 -1.665560 10 6 0 -1.510494 -0.227553 -0.142381 11 6 0 -0.881036 -1.589880 0.279220 12 6 0 -1.350835 0.812438 0.994254 13 6 0 -2.997670 -0.432029 -0.467444 14 6 0 -0.814494 -2.562917 -0.902291 15 6 0 0.484314 -1.420828 0.894334 16 6 0 -3.942819 -0.785186 0.493550 17 6 0 -3.470370 -0.263524 -1.768786 18 6 0 2.651577 -0.990967 1.079625 19 6 0 -5.287139 -0.963913 0.218976 20 6 0 -4.810634 -0.433401 -2.097504 21 6 0 -3.185566 2.525975 1.302946 22 6 0 2.407050 -1.309672 2.386695 23 6 0 -5.697939 -0.780527 -1.092152 24 6 0 3.945299 -0.575425 0.504095 25 6 0 -2.786468 3.642797 -0.416283 26 6 0 5.143790 -0.717338 1.213528 27 6 0 3.978010 -0.023406 -0.781875 28 6 0 6.346648 -0.308176 0.660822 29 6 0 5.176112 0.387173 -1.344918 30 6 0 6.366446 0.247967 -0.623234 31 6 0 7.610795 0.671959 -1.200519 32 1 0 -1.537708 -2.008204 1.047574 33 1 0 -0.294339 1.072320 1.085271 34 1 0 -1.710227 0.424350 1.946367 35 1 0 -0.148923 -2.172572 -1.672747 36 1 0 -1.807662 -2.710407 -1.333200 37 1 0 -0.435140 -3.531215 -0.567383 38 1 0 -0.997089 1.175226 -1.371424 39 1 0 -2.754326 0.001207 -2.537037 40 1 0 -5.985198 -1.234283 1.000753 41 1 0 -5.166143 -0.300239 -3.111877 42 1 0 -3.593521 2.113604 2.214413 43 1 0 3.090658 -1.315285 3.222510 44 1 0 -2.856912 4.391244 -1.192049 45 1 0 5.146230 -1.162874 2.202339 46 1 0 3.049906 0.079672 -1.331676 47 1 0 7.271343 -0.422518 1.214934 48 1 0 5.194726 0.816508 -2.340228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066721 3.481441 6.087445 2.960042 0.000000 6 N 2.560455 5.323806 8.701387 3.096034 4.796483 7 N 5.960373 4.621195 6.403619 2.830843 1.353013 8 N 7.148891 4.674390 5.975336 4.776649 2.188781 9 N 9.351762 12.796469 15.735670 9.472027 11.021345 10 C 3.851075 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123266 6.368282 2.390936 3.829435 12 C 3.658198 2.931281 6.372473 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149413 6.405584 2.812789 5.018130 15 C 1.746808 4.154136 7.832644 3.017669 4.305174 16 C 5.227565 1.353762 3.587325 3.733146 3.357728 17 C 6.243758 3.614426 3.609843 2.744777 3.626937 18 C 2.535818 6.239714 9.955894 4.363789 5.637288 19 C 6.533473 2.333978 2.342982 4.863180 4.387727 20 C 7.389972 4.108542 2.353320 4.132245 4.599193 21 C 5.931042 3.538608 5.813673 4.191221 1.341681 22 C 1.716823 5.997316 10.136337 5.113718 5.851171 23 C 7.488399 3.588989 1.339461 4.989020 4.894466 24 C 3.983695 7.611406 11.107697 5.144633 6.581718 25 C 7.093358 5.156904 6.301892 4.038376 2.088110 26 C 4.710919 8.714457 12.415246 6.526074 7.760999 27 C 4.967478 8.005182 11.027504 4.824554 6.581358 28 C 6.084589 9.979808 13.511968 7.437805 8.762340 29 C 6.286459 9.364403 12.243238 5.993453 7.732859 30 C 6.762839 10.273246 13.435579 7.210834 8.751251 31 C 8.194580 11.665093 14.695567 8.437730 9.987418 32 H 2.779035 2.381527 6.067896 3.302795 4.077924 33 H 3.339740 3.899867 7.421088 2.562094 2.075130 34 H 3.327043 2.309030 6.395687 3.350386 2.059503 35 H 4.385497 4.992468 6.959884 2.519687 5.193944 36 H 4.792731 3.969988 5.478169 3.099262 5.152522 37 H 3.834294 4.668205 7.096922 3.841211 5.928412 38 H 5.211150 4.581487 6.361587 0.972319 2.492374 39 H 6.448615 4.490774 4.494517 2.324289 3.866860 40 H 6.940282 2.571228 2.606956 5.834925 5.072636 41 H 8.342755 5.191402 2.596015 4.751949 5.410379 42 H 5.805432 3.106817 5.821988 4.844728 2.128836 43 H 2.454234 6.804456 11.093920 6.153112 6.665275 44 H 8.042140 6.160222 6.756819 4.640642 3.128827 45 H 4.446119 8.707977 12.661339 7.039737 8.055925 46 H 4.891286 7.368334 10.096530 3.867784 5.866062 47 H 6.788082 10.848345 14.510090 8.485791 9.698858 48 H 7.106962 9.826722 12.352719 6.131588 7.994581 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609550 10.663834 12.730649 0.000000 10 C 3.197275 2.982267 4.422396 10.315732 0.000000 11 C 2.488973 4.473403 5.861998 10.038160 1.558814 12 C 3.532731 2.428374 3.602884 10.317866 1.548875 13 C 4.647932 3.362831 4.199096 11.764854 1.535959 14 C 3.030562 5.405566 6.924605 10.115391 2.552607 15 C 1.295926 4.929142 6.480434 8.866422 2.545181 16 C 5.505951 4.193974 4.366860 12.869799 2.575183 17 C 5.471201 3.661119 4.525542 12.154466 2.547077 18 C 1.378694 6.016323 7.784965 6.865582 4.404422 19 C 6.838837 5.091039 4.839913 14.169361 3.864693 20 C 6.810639 4.649407 4.983337 13.511660 3.841329 21 C 6.033575 2.199837 1.321850 12.262902 3.532245 22 C 2.313114 6.493640 7.967143 7.770316 4.786895 23 C 7.377821 5.257290 5.110497 14.437722 4.329266 24 C 2.456036 6.720772 8.646523 5.390158 5.504964 25 C 6.433110 1.322148 1.354853 11.768154 4.084451 26 C 3.735059 7.952278 9.793083 4.831895 6.808662 27 C 2.834898 6.440455 8.542275 4.834452 5.529403 28 C 4.871595 8.793486 10.714927 3.509022 7.898501 29 C 4.217818 7.448544 9.580844 3.511581 6.821634 30 C 5.066450 8.570410 10.619603 2.595381 7.905917 31 C 6.468036 9.698403 11.763427 1.159612 9.226413 32 H 3.327087 4.964035 5.975626 10.936277 2.141834 33 H 2.941012 2.716482 4.200885 9.325718 2.162367 34 H 3.963715 3.304068 3.917955 10.955854 2.197212 35 H 2.798403 5.327320 7.104889 9.326696 2.824711 36 H 4.063834 5.509703 6.830676 11.074525 2.769643 37 H 3.273947 6.411382 7.882704 10.188196 3.500171 38 H 3.758879 2.000149 4.091334 9.619179 1.934404 39 H 5.238672 3.566866 4.853705 11.448876 2.708104 40 H 7.575187 5.908142 5.357144 15.012316 4.726863 41 H 7.550849 5.240320 5.595378 13.920323 4.710303 42 H 6.355537 3.227542 2.150854 12.858471 3.921032 43 H 3.355244 7.340099 8.712086 7.736563 5.803124 44 H 7.158297 2.101010 2.148986 11.969065 4.924219 45 H 4.091364 8.411414 10.104157 5.634151 7.119306 46 H 2.461062 5.629343 7.798325 5.654204 4.722929 47 H 5.835868 9.773866 11.635163 3.488798 8.888249 48 H 4.850065 7.532985 9.721030 3.493037 7.133062 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173008 3.085691 1.393390 3.859419 4.490453 17 C 3.557836 3.644793 1.394750 3.618245 4.906230 18 C 3.671335 4.390770 5.883862 4.290998 2.217238 19 C 4.450754 4.387593 2.448620 4.880431 5.828769 20 C 4.735821 4.804300 2.438019 4.683216 6.161379 21 C 4.826918 2.529375 3.452445 6.031739 5.404835 22 C 3.915543 4.534749 6.174737 4.771415 2.436475 23 C 5.073290 5.078183 2.793414 5.202019 6.525057 24 C 4.936922 5.496859 7.012081 5.346371 3.584050 25 C 5.612068 3.472980 4.080616 6.529607 6.168957 26 C 6.158960 6.675960 8.318079 6.586653 4.723081 27 C 5.214411 5.678896 6.994709 5.425100 4.119269 28 C 7.350361 7.785769 9.413002 7.668712 5.971557 29 C 6.575379 6.946483 8.261463 6.692258 5.504189 30 C 7.531142 7.905145 9.390066 7.716530 6.299791 31 C 8.911607 9.227545 10.690918 9.029887 7.717182 32 H 1.093884 2.827328 2.628897 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175633 2.618882 34 H 2.743002 1.089171 2.866598 4.223855 3.054090 35 H 2.164646 4.179447 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419336 2.720804 3.771888 3.750695 39 H 3.737924 3.885602 2.128408 3.606948 4.928010 40 H 5.167159 5.066205 3.424111 5.667718 6.473076 41 H 5.614700 5.714450 3.422377 5.379482 7.016631 42 H 4.981801 2.865564 3.745349 6.269504 5.555498 43 H 4.951031 5.405478 7.173817 5.815563 3.496365 44 H 6.468583 4.456012 4.879429 7.253674 7.021180 45 H 6.341029 6.897331 8.601453 6.865062 4.848802 46 H 4.564504 5.031245 6.130409 4.701195 3.713339 47 H 8.288521 8.712966 10.405918 8.628134 6.867545 48 H 7.040390 7.345962 8.495971 7.042649 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791234 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491754 4.159082 6.818430 4.215557 4.791849 22 C 6.646798 7.273687 1.367406 8.001194 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890913 7.762437 1.475678 9.245006 9.135364 25 C 4.666045 4.190028 7.299441 5.280027 4.851716 26 C 9.115340 9.127097 2.510762 10.481136 10.494480 27 C 8.058942 7.517314 2.482092 9.366389 8.896024 28 C 10.301876 10.113300 3.780893 11.660627 11.493868 29 C 9.375996 8.681286 3.761776 10.665403 10.048624 30 C 10.420919 9.916494 4.270238 11.746659 11.294461 31 C 11.767716 11.135093 5.705981 13.078522 12.502733 32 H 2.754500 3.835489 4.311138 3.979366 4.804536 33 H 4.136649 4.474069 3.596610 5.461205 5.726620 34 H 2.925427 4.168169 4.666872 4.207785 5.167316 35 H 4.583811 3.832192 4.100554 5.607204 4.993664 36 H 3.406227 2.990246 5.353785 4.191211 3.845356 37 H 4.579308 4.618852 4.323577 5.545385 5.575184 38 H 3.999833 2.888775 4.900285 5.050724 4.202143 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389154 4.640234 7.065929 4.039953 5.153758 43 H 7.562937 8.310615 2.211319 8.906860 9.566122 44 H 5.551204 4.730309 8.029455 6.047702 5.283377 45 H 9.255993 9.530187 2.741046 10.622076 10.870139 46 H 7.278573 6.543917 2.668203 8.543999 7.914407 47 H 11.243191 11.149541 4.656574 12.609540 12.527831 48 H 9.700023 8.750824 4.629251 10.935672 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867609 0.000000 23 C 4.793900 8.835906 0.000000 24 C 7.817038 2.539589 9.776611 0.000000 25 C 2.088616 7.704302 5.338469 7.997323 0.000000 26 C 8.938973 3.035939 11.084369 1.399933 9.195436 27 C 7.884328 3.763274 9.710484 1.399827 7.702783 28 C 9.965332 4.416115 12.180645 2.421252 10.009204 29 C 9.027919 4.946911 10.939489 2.420815 8.652407 30 C 10.007018 5.211787 12.117222 2.794780 9.764401 31 C 11.236820 6.623740 13.388199 4.230548 10.841771 32 H 4.831090 4.224016 4.836646 5.693118 5.969597 33 H 3.243407 3.829503 6.113355 4.585560 3.882361 34 H 2.647158 4.489175 5.156179 5.921543 4.135070 35 H 6.336584 4.874082 5.750344 4.904302 6.507984 36 H 6.022258 5.793399 4.349345 6.405495 6.493227 37 H 6.910320 4.662604 5.961436 5.391940 7.551028 38 H 3.710284 5.646799 5.099113 5.568622 3.194226 39 H 4.615830 7.252679 3.371002 7.380106 4.214238 40 H 4.697745 8.506254 2.160709 9.964715 6.002147 41 H 5.603645 9.413103 2.143075 9.806598 5.336348 42 H 1.080393 6.910525 4.872160 8.184734 3.148067 43 H 7.604669 1.079786 9.805188 2.944076 8.506703 44 H 3.132449 8.545008 5.901578 8.591553 1.080254 45 H 9.156164 2.749299 11.340012 2.161333 9.637393 46 H 7.197690 4.021172 8.793299 2.144979 6.899063 47 H 10.865003 5.081477 13.177750 3.404591 10.970288 48 H 9.296466 5.885200 11.079638 3.404221 8.682681 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140802 8.074822 7.519125 8.387941 33 H 5.726480 4.789553 6.796222 6.025038 6.925648 34 H 6.986991 6.324542 8.191609 7.632536 8.477417 35 H 6.201702 4.737525 7.149403 5.917413 7.029262 36 H 7.666866 6.402963 8.731530 7.639911 8.721930 37 H 6.497231 5.641509 7.608490 6.887996 7.781189 38 H 6.926339 5.151300 7.762795 6.223355 7.459306 39 H 8.772872 6.957409 9.651412 8.028821 9.322661 40 H 11.143019 10.193601 12.371243 11.519815 12.545816 41 H 11.188289 9.440396 12.115184 10.514605 11.810778 42 H 9.238864 8.418588 10.348219 9.620596 10.523012 43 H 2.934093 4.300168 4.263566 5.301781 5.288128 44 H 9.792632 8.146995 10.498724 8.976939 10.127222 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238706 3.322200 0.000000 34 H 9.841019 2.599021 1.779351 0.000000 35 H 8.278139 3.058740 4.261119 4.720134 0.000000 36 H 10.008264 2.496808 4.737950 4.537814 1.776506 37 H 9.099704 2.478570 4.893222 4.857086 1.774729 38 H 8.624277 4.034606 2.557303 3.475646 3.466689 39 H 10.472437 4.285712 4.507764 4.622781 3.501490 40 H 13.904330 4.514567 6.141127 4.681947 6.487688 41 H 12.955640 5.777865 6.575291 6.168810 5.545198 42 H 11.801559 4.751545 3.639208 2.544057 6.733986 43 H 6.629025 5.160644 4.661185 5.263399 5.932400 44 H 11.108827 6.907180 4.771606 5.186597 7.116737 45 H 4.584772 6.835429 5.986963 7.042429 6.638858 46 H 4.601056 5.573712 4.243932 5.789925 3.927014 47 H 2.673484 8.952194 7.713034 9.051010 8.152407 48 H 2.675298 8.048719 6.475285 8.136772 6.159117 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807584 0.000000 39 H 3.114201 4.662207 2.413474 0.000000 40 H 5.007803 6.207906 6.026126 4.947820 0.000000 41 H 4.500222 6.268656 4.752598 2.497633 4.296163 42 H 6.248674 7.041146 4.525509 5.267138 4.289689 43 H 6.833329 5.630709 6.634497 8.310798 9.344192 44 H 7.180132 8.307860 3.719393 4.592596 6.800082 45 H 7.953081 6.665740 7.481902 9.286310 11.196321 46 H 5.601831 5.076238 4.192850 5.928589 9.423365 47 H 9.703388 8.498854 8.809597 10.713116 13.283099 48 H 7.904851 7.330830 6.277407 7.993177 11.847304 41 42 43 44 45 41 H 0.000000 42 H 6.055505 0.000000 43 H 10.456076 7.579696 0.000000 44 H 5.570305 4.163438 9.350208 0.000000 45 H 11.633145 9.333740 2.299860 10.316025 0.000000 46 H 8.415279 7.800433 4.763211 7.314345 4.292756 47 H 13.169180 11.201614 4.722873 11.469412 2.457478 48 H 10.449410 9.983011 6.317887 8.884027 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408020918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986311413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1646 1487. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000131 -0.000001793 -0.000001237 2 9 0.000000045 -0.000001273 -0.000000409 3 9 -0.000000140 0.000000937 -0.000000258 4 8 0.000000049 0.000000807 0.000000294 5 7 0.000000028 -0.000000277 0.000001700 6 7 0.000000078 -0.000000202 -0.000000767 7 7 -0.000000182 0.000000229 0.000002016 8 7 0.000000015 -0.000000507 0.000002764 9 7 -0.000000107 0.000001178 0.000000357 10 6 -0.000000081 0.000000012 -0.000000047 11 6 0.000000036 -0.000000272 -0.000001085 12 6 0.000000072 -0.000000725 0.000000730 13 6 -0.000000044 0.000000310 -0.000000176 14 6 -0.000000070 0.000000676 -0.000001652 15 6 -0.000000031 -0.000000711 -0.000000885 16 6 0.000000070 -0.000000390 -0.000000286 17 6 -0.000000013 0.000001228 0.000000148 18 6 0.000000064 -0.000000761 -0.000000749 19 6 -0.000000018 -0.000000179 -0.000000318 20 6 -0.000000132 0.000001440 -0.000000002 21 6 0.000000036 -0.000001061 0.000002005 22 6 0.000000143 -0.000001682 -0.000000993 23 6 0.000000033 0.000000762 -0.000000211 24 6 0.000000049 -0.000000366 -0.000000546 25 6 0.000000122 0.000000343 0.000002799 26 6 0.000000038 -0.000000861 -0.000000714 27 6 -0.000000032 0.000000563 -0.000000099 28 6 0.000000060 -0.000000430 -0.000000553 29 6 -0.000000070 0.000000957 0.000000075 30 6 -0.000000079 0.000000396 -0.000000019 31 6 -0.000000011 0.000000874 0.000000142 32 1 0.000000112 -0.000000786 -0.000001301 33 1 0.000000081 -0.000000790 0.000000854 34 1 0.000000089 -0.000001369 0.000000470 35 1 -0.000000077 0.000001163 -0.000001468 36 1 -0.000000057 0.000000929 -0.000001753 37 1 -0.000000012 0.000000384 -0.000002416 38 1 -0.000000126 0.000000956 0.000000945 39 1 -0.000000160 0.000001749 0.000000207 40 1 0.000000047 -0.000000731 -0.000000490 41 1 -0.000000149 0.000002161 0.000000126 42 1 0.000000121 -0.000001567 0.000001765 43 1 0.000000181 -0.000002277 -0.000001031 44 1 -0.000000089 0.000000822 0.000003319 45 1 0.000000107 -0.000001613 -0.000001008 46 1 -0.000000065 0.000000954 -0.000000034 47 1 0.000000061 -0.000000876 -0.000000607 48 1 -0.000000121 0.000001671 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000000918 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 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 40 DE= 1.36D-11 DEPred=-1.79D-11 R=-7.64D-01 Trust test=-7.64D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00148 0.00297 0.00353 0.00407 0.00600 Eigenvalues --- 0.00756 0.01038 0.01260 0.01510 0.01593 Eigenvalues --- 0.01777 0.01829 0.01954 0.02087 0.02102 Eigenvalues --- 0.02151 0.02162 0.02183 0.02190 0.02200 Eigenvalues --- 0.02211 0.02216 0.02228 0.02241 0.02265 Eigenvalues --- 0.02275 0.02288 0.02292 0.02324 0.02495 Eigenvalues --- 0.02518 0.02705 0.02913 0.03411 0.03863 Eigenvalues --- 0.04899 0.05092 0.05120 0.05573 0.05633 Eigenvalues --- 0.05699 0.05858 0.06420 0.06541 0.06714 Eigenvalues --- 0.08156 0.08192 0.08351 0.09370 0.12535 Eigenvalues --- 0.14376 0.15067 0.15253 0.15956 0.15998 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16022 Eigenvalues --- 0.16056 0.16081 0.16114 0.16372 0.17301 Eigenvalues --- 0.17585 0.19133 0.20757 0.21972 0.22153 Eigenvalues --- 0.22752 0.22936 0.23125 0.23945 0.24118 Eigenvalues --- 0.24296 0.24541 0.24798 0.24968 0.24989 Eigenvalues --- 0.25235 0.25502 0.25906 0.26916 0.27555 Eigenvalues --- 0.28681 0.29343 0.29742 0.31098 0.31438 Eigenvalues --- 0.31869 0.32692 0.33397 0.33970 0.34516 Eigenvalues --- 0.34578 0.34688 0.34831 0.34927 0.35109 Eigenvalues --- 0.35478 0.35493 0.35515 0.35614 0.35672 Eigenvalues --- 0.35729 0.35809 0.36016 0.36096 0.36293 Eigenvalues --- 0.36747 0.40360 0.40983 0.41980 0.42551 Eigenvalues --- 0.43098 0.43489 0.44492 0.45933 0.46572 Eigenvalues --- 0.46670 0.46929 0.47442 0.47790 0.47837 Eigenvalues --- 0.48006 0.49693 0.50249 0.50530 0.51927 Eigenvalues --- 0.52843 0.53464 0.54789 0.56066 0.61422 Eigenvalues --- 0.62668 0.65140 1.28202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.44581565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46944 0.53056 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 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 -0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 0.00000 -0.00000 1.89856 A35 1.89322 0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.705051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716856 2.594899 2 9 0 -3.549015 -0.961882 1.776661 3 9 0 -6.994107 -0.947362 -1.385872 4 8 0 -0.814747 0.224933 -1.275971 5 7 0 -2.101908 2.015407 0.698688 6 7 0 1.550929 -1.060915 0.252294 7 7 0 -1.836202 2.723543 -0.423180 8 7 0 -3.642111 3.569124 0.631594 9 7 0 8.616251 1.014743 -1.665552 10 6 0 -1.510494 -0.227555 -0.142382 11 6 0 -0.881037 -1.589881 0.279223 12 6 0 -1.350833 0.812441 0.994249 13 6 0 -2.997671 -0.432031 -0.467444 14 6 0 -0.814496 -2.562922 -0.902284 15 6 0 0.484314 -1.420828 0.894337 16 6 0 -3.942819 -0.785181 0.493553 17 6 0 -3.470370 -0.263536 -1.768787 18 6 0 2.651577 -0.990967 1.079625 19 6 0 -5.287140 -0.963907 0.218980 20 6 0 -4.810634 -0.433414 -2.097504 21 6 0 -3.185560 2.525982 1.302939 22 6 0 2.407051 -1.309669 2.386696 23 6 0 -5.697940 -0.780531 -1.092150 24 6 0 3.945299 -0.575424 0.504096 25 6 0 -2.786468 3.642795 -0.416296 26 6 0 5.143794 -0.717374 1.213513 27 6 0 3.978004 -0.023368 -0.781859 28 6 0 6.346652 -0.308210 0.660809 29 6 0 5.176107 0.387214 -1.344899 30 6 0 6.366445 0.247972 -0.623230 31 6 0 7.610794 0.671967 -1.200513 32 1 0 -1.537708 -2.008202 1.047580 33 1 0 -0.294336 1.072322 1.085263 34 1 0 -1.710223 0.424357 1.946364 35 1 0 -0.148926 -2.172580 -1.672742 36 1 0 -1.807664 -2.710414 -1.333191 37 1 0 -0.435142 -3.531219 -0.567373 38 1 0 -0.997092 1.175218 -1.371433 39 1 0 -2.754325 0.001189 -2.537039 40 1 0 -5.985200 -1.234271 1.000759 41 1 0 -5.166142 -0.300259 -3.111878 42 1 0 -3.593513 2.113615 2.214409 43 1 0 3.090659 -1.315278 3.222511 44 1 0 -2.856914 4.391238 -1.192066 45 1 0 5.146237 -1.162943 2.202309 46 1 0 3.049897 0.079737 -1.331648 47 1 0 7.271351 -0.422581 1.214909 48 1 0 5.194717 0.816579 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066723 3.481436 6.087447 2.960043 0.000000 6 N 2.560455 5.323808 8.701386 3.096033 4.796482 7 N 5.960376 4.621189 6.403617 2.830843 1.353013 8 N 7.148892 4.674383 5.975341 4.776652 2.188781 9 N 9.351761 12.796468 15.735672 9.472027 11.021337 10 C 3.851075 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368282 2.390935 3.829436 12 C 3.658199 2.931279 6.372475 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924390 4.149418 6.405583 2.812788 5.018131 15 C 1.746808 4.154139 7.832644 3.017668 4.305175 16 C 5.227566 1.353762 3.587325 3.733146 3.357727 17 C 6.243757 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239716 9.955893 4.363788 5.637288 19 C 6.533474 2.333978 2.342982 4.863180 4.387726 20 C 7.389971 4.108542 2.353320 4.132245 4.599197 21 C 5.931042 3.538602 5.813678 4.191223 1.341681 22 C 1.716823 5.997318 10.136337 5.113718 5.851172 23 C 7.488399 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611407 11.107697 5.144633 6.581715 25 C 7.093360 5.156897 6.301892 4.038379 2.088110 26 C 4.710919 8.714462 12.415247 6.526077 7.761013 27 C 4.967476 8.005177 11.027503 4.824548 6.581333 28 C 6.084588 9.979812 13.511968 7.437809 8.762351 29 C 6.286457 9.364398 12.243238 5.993448 7.732836 30 C 6.762838 10.273246 13.435580 7.210833 8.751245 31 C 8.194578 11.665092 14.695569 8.437730 9.987411 32 H 2.779035 2.381533 6.067896 3.302794 4.077925 33 H 3.339742 3.899866 7.421089 2.562093 2.075130 34 H 3.327043 2.309029 6.395690 3.350386 2.059503 35 H 4.385497 4.992473 6.959883 2.519685 5.193944 36 H 4.792730 3.969994 5.478168 3.099261 5.152523 37 H 3.834293 4.668212 7.096921 3.841210 5.928413 38 H 5.211153 4.581485 6.361584 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324289 3.866866 40 H 6.940284 2.571228 2.606956 5.834925 5.072633 41 H 8.342754 5.191402 2.596015 4.751949 5.410384 42 H 5.805431 3.106813 5.821997 4.844730 2.128836 43 H 2.454235 6.804458 11.093921 6.153112 6.665275 44 H 8.042143 6.160214 6.756818 4.640645 3.128827 45 H 4.446119 8.707985 12.661338 7.039741 8.055953 46 H 4.891283 7.368324 10.096529 3.867772 5.866018 47 H 6.788082 10.848352 14.510091 8.485796 9.698878 48 H 7.106960 9.826714 12.352719 6.131581 7.994544 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609551 10.663829 12.730639 0.000000 10 C 3.197275 2.982267 4.422398 10.315732 0.000000 11 C 2.488973 4.473404 5.861999 10.038162 1.558814 12 C 3.532730 2.428374 3.602885 10.317860 1.548875 13 C 4.647932 3.362829 4.199099 11.764854 1.535959 14 C 3.030562 5.405566 6.924607 10.115397 2.552607 15 C 1.295926 4.929143 6.480435 8.866422 2.545181 16 C 5.505952 4.193969 4.366858 12.869798 2.575183 17 C 5.471199 3.661121 4.525550 12.154467 2.547077 18 C 1.378694 6.016325 7.784964 6.865582 4.404422 19 C 6.838838 5.091035 4.839912 14.169361 3.864693 20 C 6.810638 4.649407 4.983346 13.511661 3.841329 21 C 6.033573 2.199837 1.321850 12.262892 3.532246 22 C 2.313115 6.493643 7.967143 7.770314 4.786895 23 C 7.377820 5.257288 5.110501 14.437723 4.329266 24 C 2.456036 6.720772 8.646521 5.390158 5.504963 25 C 6.433110 1.322148 1.354853 11.768147 4.084452 26 C 3.735056 7.952296 9.793100 4.831895 6.808665 27 C 2.834902 6.440432 8.542248 4.834452 5.529397 28 C 4.871593 8.793501 10.714941 3.509022 7.898504 29 C 4.217822 7.448521 9.580816 3.511581 6.821629 30 C 5.066451 8.570407 10.619596 2.595381 7.905916 31 C 6.468037 9.698399 11.763418 1.159612 9.226412 32 H 3.327087 4.964035 5.975627 10.936278 2.141834 33 H 2.941010 2.716483 4.200885 9.325710 2.162367 34 H 3.963713 3.304068 3.917954 10.955846 2.197212 35 H 2.798404 5.327319 7.104891 9.326704 2.824711 36 H 4.063835 5.509702 6.830679 11.074532 2.769643 37 H 3.273948 6.411382 7.882706 10.188203 3.500171 38 H 3.758881 2.000150 4.091336 9.619180 1.934404 39 H 5.238669 3.566870 4.853716 11.448877 2.708103 40 H 7.575189 5.908136 5.357140 15.012316 4.726863 41 H 7.550847 5.240322 5.595389 13.920325 4.710303 42 H 6.355534 3.227542 2.150854 12.858458 3.921034 43 H 3.355244 7.340102 8.712085 7.736557 5.803124 44 H 7.158298 2.101011 2.148986 11.969061 4.924219 45 H 4.091358 8.411446 10.104190 5.634152 7.119311 46 H 2.461070 5.629297 7.798276 5.654204 4.722917 47 H 5.835865 9.773891 11.635188 3.488798 8.888254 48 H 4.850070 7.532947 9.720986 3.493037 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859421 4.490455 17 C 3.557834 3.644795 1.394750 3.618241 4.906228 18 C 3.671335 4.390769 5.883862 4.290998 2.217237 19 C 4.450755 4.387593 2.448620 4.880433 5.828770 20 C 4.735820 4.804302 2.438019 4.683213 6.161378 21 C 4.826919 2.529375 3.452448 6.031741 5.404834 22 C 3.915544 4.534749 6.174737 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202018 6.525057 24 C 4.936922 5.496856 7.012081 5.346372 3.584050 25 C 5.612069 3.472980 4.080617 6.529608 6.168958 26 C 6.158957 6.675971 8.318081 6.586643 4.723079 27 C 5.214416 5.678876 6.994705 5.425117 4.119272 28 C 7.350359 7.785776 9.413005 7.668705 5.971555 29 C 6.575383 6.946465 8.261460 6.692274 5.504191 30 C 7.531143 7.905140 9.390066 7.716535 6.299791 31 C 8.911609 9.227539 10.690918 9.029893 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618882 34 H 2.743003 1.089171 2.866599 4.223856 3.054089 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720802 3.771887 3.750697 39 H 3.737921 3.885604 2.128408 3.606942 4.928008 40 H 5.167161 5.066204 3.424111 5.667721 6.473077 41 H 5.614697 5.714453 3.422377 5.379477 7.016629 42 H 4.981802 2.865564 3.745354 6.269506 5.555497 43 H 4.951032 5.405477 7.173817 5.815564 3.496365 44 H 6.468583 4.456012 4.879428 7.253674 7.021182 45 H 6.341022 6.897352 8.601456 6.865040 4.848796 46 H 4.564512 5.031210 6.130402 4.701227 3.713344 47 H 8.288517 8.712980 10.405921 8.628121 6.867542 48 H 7.040397 7.345935 8.495966 7.042674 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791233 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491754 4.159089 6.818428 4.215558 4.791858 22 C 6.646799 7.273686 1.367406 8.001195 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762436 1.475678 9.245006 9.135363 25 C 4.666041 4.190033 7.299442 5.280023 4.851720 26 C 9.115343 9.127097 2.510762 10.481138 10.494480 27 C 8.058938 7.517312 2.482092 9.366386 8.896023 28 C 10.301879 10.113301 3.780892 11.660629 11.493868 29 C 9.375992 8.681285 3.761776 10.665401 10.048624 30 C 10.420918 9.916495 4.270238 11.746659 11.294462 31 C 11.767715 11.135093 5.705981 13.078523 12.502734 32 H 2.754503 3.835487 4.311137 3.979367 4.804535 33 H 4.136649 4.474071 3.596609 5.461206 5.726622 34 H 2.925428 4.168172 4.666870 4.207787 5.167319 35 H 4.583813 3.832188 4.100555 5.607205 4.993661 36 H 3.406230 2.990241 5.353785 4.191214 3.845352 37 H 4.579311 4.618848 4.323577 5.545388 5.575180 38 H 3.999831 2.888773 4.900288 5.050721 4.202140 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389156 4.640244 7.065926 4.039958 5.153769 43 H 7.562938 8.310614 2.211318 8.906861 9.566121 44 H 5.551200 4.730313 8.029457 6.047697 5.283381 45 H 9.255998 9.530186 2.741044 10.622079 10.870137 46 H 7.278566 6.543914 2.668203 8.543994 7.914405 47 H 11.243195 11.149542 4.656573 12.609544 12.527831 48 H 9.700018 8.750822 4.629251 10.935668 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793905 8.835906 0.000000 24 C 7.817034 2.539588 9.776611 0.000000 25 C 2.088616 7.704304 5.338470 7.997323 0.000000 26 C 8.938987 3.035940 11.084370 1.399933 9.195455 27 C 7.884302 3.763271 9.710482 1.399827 7.702757 28 C 9.965342 4.416115 12.180646 2.421252 10.009219 29 C 9.027893 4.946907 10.939488 2.420815 8.652381 30 C 10.007010 5.211785 12.117222 2.794780 9.764397 31 C 11.236810 6.623737 13.388200 4.230548 10.841765 32 H 4.831091 4.224016 4.836646 5.693118 5.969598 33 H 3.243406 3.829504 6.113356 4.585556 3.882362 34 H 2.647157 4.489174 5.156181 5.921539 4.135070 35 H 6.336585 4.874082 5.750343 4.904305 6.507985 36 H 6.022260 5.793399 4.349344 6.405497 6.493228 37 H 6.910322 4.662604 5.961436 5.391941 7.551029 38 H 3.710286 5.646803 5.099110 5.568624 3.194228 39 H 4.615840 7.252677 3.371002 7.380105 4.214247 40 H 4.697743 8.506255 2.160709 9.964715 6.002141 41 H 5.603655 9.413102 2.143075 9.806597 5.336355 42 H 1.080393 6.910522 4.872169 8.184728 3.148067 43 H 7.604667 1.079786 9.805188 2.944074 8.506704 44 H 3.132450 8.545011 5.901577 8.591554 1.080254 45 H 9.156193 2.749303 11.340011 2.161333 9.637428 46 H 7.197644 4.021167 8.793297 2.144979 6.899014 47 H 10.865024 5.081478 13.177752 3.404590 10.970315 48 H 9.296426 5.885196 11.079637 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074819 7.519128 8.387942 33 H 5.726493 4.789527 6.796231 6.025015 6.925641 34 H 6.987000 6.324522 8.191614 7.632518 8.477410 35 H 6.201691 4.737545 7.149396 5.917432 7.029267 36 H 7.666856 6.402979 8.731523 7.639928 8.721935 37 H 6.497215 5.641532 7.608479 6.888017 7.781195 38 H 6.926350 5.151289 7.762805 6.223346 7.459307 39 H 8.772871 6.957408 9.651412 8.028821 9.322661 40 H 11.143022 10.193598 12.371246 11.519813 12.545816 41 H 11.188287 9.440396 12.115183 10.514607 11.810779 42 H 9.238875 8.418562 10.348226 9.620570 10.523002 43 H 2.934096 4.300161 4.263566 5.301774 5.288123 44 H 9.792653 8.146970 10.498742 8.976914 10.127219 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238698 3.322201 0.000000 34 H 9.841011 2.599022 1.779351 0.000000 35 H 8.278146 3.058740 4.261118 4.720134 0.000000 36 H 10.008270 2.496808 4.737950 4.537815 1.776506 37 H 9.099711 2.478570 4.893222 4.857087 1.774729 38 H 8.624278 4.034606 2.557305 3.475647 3.466687 39 H 10.472438 4.285709 4.507765 4.622783 3.501484 40 H 13.904330 4.514570 6.141127 4.681948 6.487690 41 H 12.955642 5.777862 6.575292 6.168813 5.545192 42 H 11.801548 4.751547 3.639207 2.544056 6.733988 43 H 6.629020 5.160645 4.661186 5.263397 5.932401 44 H 11.108823 6.907181 4.771607 5.186597 7.116738 45 H 4.584772 6.835421 5.986989 7.042448 6.638835 46 H 4.601056 5.573719 4.243887 5.789894 3.927053 47 H 2.673484 8.952190 7.713051 9.051022 8.152394 48 H 2.675298 8.048725 6.475251 8.136746 6.159146 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807582 0.000000 39 H 3.114194 4.662200 2.413473 0.000000 40 H 5.007806 6.207910 6.026122 4.947820 0.000000 41 H 4.500216 6.268650 4.752596 2.497633 4.296163 42 H 6.248678 7.041148 4.525512 5.267148 4.289692 43 H 6.833330 5.630709 6.634500 8.310797 9.344194 44 H 7.180132 8.307861 3.719395 4.592604 6.800074 45 H 7.953060 6.665708 7.481919 9.286308 11.196325 46 H 5.601861 5.076280 4.192824 5.928586 9.423360 47 H 9.703376 8.498834 8.809612 10.713117 13.283103 48 H 7.904877 7.330864 6.277390 7.993177 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055517 0.000000 43 H 10.456075 7.579692 0.000000 44 H 5.570311 4.163438 9.350210 0.000000 45 H 11.633141 9.333766 2.299873 10.316062 0.000000 46 H 8.415279 7.800389 4.763202 7.314297 4.292755 47 H 13.169179 11.201631 4.722876 11.469443 2.457480 48 H 10.449413 9.982971 6.317878 8.883983 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408241414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986531882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3087 1656. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000177 -0.000001862 -0.000001176 2 9 0.000000105 -0.000001287 -0.000000449 3 9 -0.000000039 0.000000952 -0.000000241 4 8 -0.000000045 0.000000879 0.000000271 5 7 0.000000034 -0.000000592 0.000001642 6 7 -0.000000107 -0.000000191 -0.000000806 7 7 0.000000076 0.000000365 0.000001978 8 7 0.000000103 -0.000000552 0.000002785 9 7 -0.000000030 0.000001199 0.000000319 10 6 0.000000005 0.000000112 -0.000000033 11 6 0.000000039 -0.000000250 -0.000001020 12 6 0.000000062 -0.000000797 0.000000689 13 6 0.000000018 0.000000321 -0.000000028 14 6 -0.000000029 0.000000631 -0.000001693 15 6 0.000000134 -0.000000611 -0.000000989 16 6 -0.000000032 -0.000000387 -0.000000233 17 6 -0.000000111 0.000001237 -0.000000000 18 6 -0.000000024 -0.000000785 -0.000000776 19 6 0.000000026 -0.000000186 -0.000000367 20 6 -0.000000137 0.000001451 0.000000012 21 6 -0.000000098 -0.000000799 0.000002011 22 6 0.000000096 -0.000001725 -0.000000853 23 6 -0.000000068 0.000000729 -0.000000171 24 6 0.000000102 -0.000000361 -0.000000501 25 6 -0.000000120 0.000000250 0.000002849 26 6 0.000000201 -0.000000822 -0.000000648 27 6 -0.000000034 0.000000561 -0.000000269 28 6 0.000000017 -0.000000322 -0.000000687 29 6 0.000000229 0.000000900 0.000000159 30 6 0.000000124 0.000000486 -0.000000149 31 6 -0.000000488 0.000000712 0.000000356 32 1 0.000000042 -0.000000768 -0.000001258 33 1 0.000000076 -0.000000774 0.000000839 34 1 0.000000087 -0.000001397 0.000000467 35 1 -0.000000084 0.000001163 -0.000001453 36 1 -0.000000066 0.000000921 -0.000001756 37 1 -0.000000021 0.000000388 -0.000002405 38 1 -0.000000085 0.000000960 0.000000959 39 1 -0.000000116 0.000001784 0.000000202 40 1 0.000000066 -0.000000742 -0.000000509 41 1 -0.000000152 0.000002179 0.000000122 42 1 0.000000124 -0.000001604 0.000001738 43 1 0.000000173 -0.000002292 -0.000001028 44 1 -0.000000056 0.000000804 0.000003328 45 1 0.000000086 -0.000001509 -0.000000990 46 1 -0.000000107 0.000000869 -0.000000059 47 1 -0.000000005 -0.000000803 -0.000000577 48 1 -0.000000149 0.000001567 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000082 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 19 41 DE= -1.46D-11 DEPred=-1.71D-11 R= 8.53D-01 Trust test= 8.53D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00051 0.00302 0.00310 0.00511 0.00625 Eigenvalues --- 0.00750 0.01063 0.01246 0.01513 0.01575 Eigenvalues --- 0.01827 0.01891 0.01979 0.02086 0.02102 Eigenvalues --- 0.02151 0.02160 0.02172 0.02189 0.02204 Eigenvalues --- 0.02212 0.02218 0.02225 0.02243 0.02270 Eigenvalues --- 0.02275 0.02287 0.02309 0.02329 0.02516 Eigenvalues --- 0.02519 0.02700 0.02924 0.03449 0.03867 Eigenvalues --- 0.04911 0.05076 0.05095 0.05580 0.05632 Eigenvalues --- 0.05703 0.05836 0.06400 0.06432 0.06718 Eigenvalues --- 0.08131 0.08199 0.08359 0.09369 0.12528 Eigenvalues --- 0.14304 0.15167 0.15239 0.15961 0.15997 Eigenvalues --- 0.15998 0.16000 0.16004 0.16009 0.16022 Eigenvalues --- 0.16059 0.16084 0.16156 0.16504 0.17363 Eigenvalues --- 0.17568 0.19133 0.20953 0.21975 0.22407 Eigenvalues --- 0.22751 0.23019 0.23374 0.23910 0.24160 Eigenvalues --- 0.24287 0.24667 0.24819 0.24981 0.25189 Eigenvalues --- 0.25239 0.25717 0.25915 0.26905 0.27706 Eigenvalues --- 0.28764 0.29553 0.30259 0.30929 0.31565 Eigenvalues --- 0.31998 0.32650 0.33838 0.34017 0.34518 Eigenvalues --- 0.34593 0.34687 0.34831 0.34938 0.35334 Eigenvalues --- 0.35481 0.35491 0.35503 0.35615 0.35685 Eigenvalues --- 0.35802 0.35890 0.36022 0.36096 0.36429 Eigenvalues --- 0.36750 0.40835 0.41172 0.42101 0.42661 Eigenvalues --- 0.43261 0.43593 0.44637 0.46069 0.46579 Eigenvalues --- 0.46699 0.47037 0.47381 0.47789 0.47849 Eigenvalues --- 0.48011 0.49898 0.50456 0.51808 0.52436 Eigenvalues --- 0.53400 0.53671 0.54805 0.56072 0.61587 Eigenvalues --- 0.62774 0.65253 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.62208622D-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: 0.28874 0.71126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.449543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716859 2.594896 2 9 0 -3.549017 -0.961887 1.776659 3 9 0 -6.994107 -0.947357 -1.385876 4 8 0 -0.814747 0.224936 -1.275969 5 7 0 -2.101908 2.015405 0.698695 6 7 0 1.550929 -1.060916 0.252292 7 7 0 -1.836203 2.723545 -0.423171 8 7 0 -3.642111 3.569123 0.631606 9 7 0 8.616251 1.014739 -1.665556 10 6 0 -1.510494 -0.227555 -0.142382 11 6 0 -0.881036 -1.589882 0.279220 12 6 0 -1.350833 0.812438 0.994252 13 6 0 -2.997671 -0.432030 -0.467445 14 6 0 -0.814495 -2.562919 -0.902290 15 6 0 0.484314 -1.420830 0.894334 16 6 0 -3.942820 -0.785182 0.493551 17 6 0 -3.470370 -0.263531 -1.768787 18 6 0 2.651577 -0.990968 1.079624 19 6 0 -5.287140 -0.963908 0.218977 20 6 0 -4.810634 -0.433408 -2.097505 21 6 0 -3.185561 2.525978 1.302947 22 6 0 2.407050 -1.309671 2.386695 23 6 0 -5.697940 -0.780527 -1.092152 24 6 0 3.945299 -0.575425 0.504095 25 6 0 -2.786468 3.642797 -0.416284 26 6 0 5.143790 -0.717347 1.213524 27 6 0 3.978008 -0.023396 -0.781871 28 6 0 6.346649 -0.308183 0.660819 29 6 0 5.176111 0.387184 -1.344913 30 6 0 6.366445 0.247970 -0.623232 31 6 0 7.610794 0.671964 -1.200516 32 1 0 -1.537708 -2.008205 1.047575 33 1 0 -0.294337 1.072319 1.085267 34 1 0 -1.710224 0.424352 1.946366 35 1 0 -0.148925 -2.172575 -1.672747 36 1 0 -1.807663 -2.710410 -1.333198 37 1 0 -0.435141 -3.531217 -0.567381 38 1 0 -0.997091 1.175221 -1.371429 39 1 0 -2.754325 0.001196 -2.537039 40 1 0 -5.985200 -1.234273 1.000755 41 1 0 -5.166141 -0.300250 -3.111879 42 1 0 -3.593513 2.113608 2.214416 43 1 0 3.090657 -1.315282 3.222510 44 1 0 -2.856914 4.391243 -1.192051 45 1 0 5.146231 -1.162892 2.202331 46 1 0 3.049904 0.079688 -1.331669 47 1 0 7.271344 -0.422533 1.214928 48 1 0 5.194724 0.816527 -2.340219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743276 4.676589 0.000000 4 O 4.605397 4.266534 6.290536 0.000000 5 N 5.066720 3.481436 6.087446 2.960044 0.000000 6 N 2.560455 5.323809 8.701387 3.096033 4.796483 7 N 5.960374 4.621189 6.403616 2.830844 1.353013 8 N 7.148888 4.674384 5.975341 4.776653 2.188781 9 N 9.351762 12.796469 15.735671 9.472027 11.021341 10 C 3.851074 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368282 2.390935 3.829436 12 C 3.658197 2.931279 6.372475 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855208 14 C 3.924391 4.149419 6.405584 2.812788 5.018131 15 C 1.746808 4.154140 7.832644 3.017668 4.305175 16 C 5.227566 1.353762 3.587325 3.733146 3.357727 17 C 6.243756 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239716 9.955893 4.363788 5.637287 19 C 6.533474 2.333978 2.342982 4.863179 4.387726 20 C 7.389970 4.108542 2.353320 4.132245 4.599197 21 C 5.931039 3.538602 5.813678 4.191224 1.341681 22 C 1.716823 5.997318 10.136337 5.113718 5.851169 23 C 7.488399 3.588989 1.339461 4.989019 4.894467 24 C 3.983695 7.611408 11.107697 5.144633 6.581716 25 C 7.093357 5.156898 6.301893 4.038380 2.088110 26 C 4.710919 8.714460 12.415247 6.526074 7.761001 27 C 4.967477 8.005182 11.027504 4.824552 6.581350 28 C 6.084588 9.979811 13.511968 7.437806 8.762341 29 C 6.286458 9.364403 12.243239 5.993451 7.732852 30 C 6.762839 10.273247 13.435579 7.210834 8.751247 31 C 8.194579 11.665094 14.695568 8.437730 9.987414 32 H 2.779035 2.381534 6.067897 3.302794 4.077925 33 H 3.339739 3.899866 7.421089 2.562093 2.075130 34 H 3.327041 2.309029 6.395690 3.350386 2.059503 35 H 4.385497 4.992473 6.959883 2.519685 5.193944 36 H 4.792731 3.969994 5.478169 3.099260 5.152523 37 H 3.834295 4.668212 7.096922 3.841209 5.928413 38 H 5.211151 4.581485 6.361584 0.972319 2.492376 39 H 6.448612 4.490774 4.494517 2.324289 3.866867 40 H 6.940284 2.571228 2.606956 5.834925 5.072633 41 H 8.342753 5.191402 2.596015 4.751949 5.410384 42 H 5.805428 3.106812 5.821997 4.844731 2.128836 43 H 2.454235 6.804458 11.093920 6.153111 6.665273 44 H 8.042140 6.160215 6.756818 4.640646 3.128827 45 H 4.446119 8.707981 12.661339 7.039737 8.055931 46 H 4.891285 7.368333 10.096530 3.867781 5.866050 47 H 6.788082 10.848348 14.510091 8.485792 9.698861 48 H 7.106962 9.826721 12.352719 6.131586 7.994570 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663833 12.730643 0.000000 10 C 3.197275 2.982267 4.422398 10.315732 0.000000 11 C 2.488973 4.473404 5.861999 10.038161 1.558814 12 C 3.532730 2.428374 3.602885 10.317862 1.548875 13 C 4.647932 3.362830 4.199100 11.764854 1.535959 14 C 3.030562 5.405566 6.924608 10.115394 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545180 16 C 5.505952 4.193970 4.366859 12.869799 2.575183 17 C 5.471199 3.661121 4.525552 12.154466 2.547077 18 C 1.378694 6.016324 7.784963 6.865582 4.404422 19 C 6.838838 5.091035 4.839912 14.169361 3.864693 20 C 6.810638 4.649407 4.983347 13.511660 3.841329 21 C 6.033574 2.199837 1.321850 12.262896 3.532247 22 C 2.313114 6.493641 7.967140 7.770315 4.786894 23 C 7.377821 5.257288 5.110502 14.437723 4.329266 24 C 2.456036 6.720772 8.646521 5.390158 5.504964 25 C 6.433111 1.322148 1.354853 11.768151 4.084453 26 C 3.735058 7.952283 9.793085 4.831895 6.808662 27 C 2.834899 6.440450 8.542267 4.834451 5.529402 28 C 4.871594 8.793490 10.714928 3.509022 7.898502 29 C 4.217820 7.448539 9.580835 3.511581 6.821633 30 C 5.066451 8.570410 10.619599 2.595381 7.905916 31 C 6.468036 9.698402 11.763421 1.159612 9.226412 32 H 3.327087 4.964035 5.975627 10.936277 2.141834 33 H 2.941011 2.716483 4.200884 9.325713 2.162368 34 H 3.963713 3.304068 3.917954 10.955849 2.197212 35 H 2.798404 5.327320 7.104891 9.326700 2.824711 36 H 4.063834 5.509703 6.830680 11.074529 2.769643 37 H 3.273947 6.411382 7.882706 10.188199 3.500171 38 H 3.758881 2.000152 4.091337 9.619180 1.934404 39 H 5.238669 3.566872 4.853718 11.448875 2.708103 40 H 7.575189 5.908136 5.357140 15.012317 4.726864 41 H 7.550847 5.240323 5.595391 13.920323 4.710303 42 H 6.355535 3.227542 2.150854 12.858462 3.921034 43 H 3.355244 7.340099 8.712081 7.736561 5.803123 44 H 7.158299 2.101011 2.148986 11.969064 4.924220 45 H 4.091363 8.411423 10.104162 5.634151 7.119306 46 H 2.461064 5.629332 7.798312 5.654204 4.722926 47 H 5.835868 9.773872 11.635166 3.488798 8.888250 48 H 4.850067 7.532975 9.721017 3.493037 7.133060 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085691 1.393390 3.859422 4.490455 17 C 3.557834 3.644795 1.394750 3.618242 4.906228 18 C 3.671335 4.390768 5.883862 4.290999 2.217238 19 C 4.450756 4.387593 2.448620 4.880434 5.828771 20 C 4.735820 4.804302 2.438019 4.683213 6.161378 21 C 4.826919 2.529375 3.452449 6.031741 5.404834 22 C 3.915543 4.534747 6.174737 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525057 24 C 4.936922 5.496857 7.012081 5.346372 3.584050 25 C 5.612069 3.472980 4.080618 6.529609 6.168958 26 C 6.158959 6.675961 8.318080 6.586651 4.723081 27 C 5.214413 5.678889 6.994708 5.425105 4.119270 28 C 7.350361 7.785769 9.413003 7.668711 5.971556 29 C 6.575381 6.946476 8.261463 6.692263 5.504190 30 C 7.531142 7.905142 9.390066 7.716532 6.299791 31 C 8.911608 9.227541 10.690918 9.029890 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175633 2.618882 34 H 2.743003 1.089171 2.866599 4.223856 3.054089 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419337 2.720802 3.771887 3.750696 39 H 3.737921 3.885604 2.128408 3.606942 4.928007 40 H 5.167162 5.066204 3.424111 5.667722 6.473078 41 H 5.614697 5.714452 3.422377 5.379478 7.016629 42 H 4.981802 2.865564 3.745355 6.269506 5.555497 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468584 4.456012 4.879430 7.253676 7.021182 45 H 6.341027 6.897335 8.601453 6.865057 4.848800 46 H 4.564507 5.031235 6.130408 4.701204 3.713341 47 H 8.288520 8.712967 10.405918 8.628132 6.867544 48 H 7.040393 7.345954 8.495970 7.042657 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491754 4.159090 6.818428 4.215558 4.791858 22 C 6.646798 7.273685 1.367406 8.001195 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890914 7.762436 1.475678 9.245006 9.135363 25 C 4.666042 4.190035 7.299442 5.280024 4.851721 26 C 9.115341 9.127096 2.510762 10.481137 10.494480 27 C 8.058941 7.517313 2.482092 9.366389 8.896023 28 C 10.301877 10.113300 3.780893 11.660628 11.493867 29 C 9.375995 8.681286 3.761776 10.665403 10.048624 30 C 10.420919 9.916494 4.270238 11.746660 11.294461 31 C 11.767716 11.135092 5.705981 13.078523 12.502732 32 H 2.754503 3.835487 4.311138 3.979368 4.804535 33 H 4.136649 4.474071 3.596608 5.461206 5.726622 34 H 2.925428 4.168172 4.666870 4.207787 5.167319 35 H 4.583813 3.832188 4.100555 5.607206 4.993661 36 H 3.406231 2.990241 5.353785 4.191214 3.845352 37 H 4.579312 4.618848 4.323578 5.545389 5.575181 38 H 3.999831 2.888773 4.900287 5.050721 4.202140 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389156 4.640244 7.065925 4.039957 5.153770 43 H 7.562938 8.310614 2.211319 8.906861 9.566121 44 H 5.551200 4.730315 8.029456 6.047697 5.283382 45 H 9.255995 9.530185 2.741045 10.622077 10.870138 46 H 7.278572 6.543916 2.668203 8.543998 7.914406 47 H 11.243192 11.149540 4.656573 12.609542 12.527830 48 H 9.700022 8.750823 4.629251 10.935672 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793905 8.835906 0.000000 24 C 7.817034 2.539589 9.776611 0.000000 25 C 2.088616 7.704301 5.338470 7.997323 0.000000 26 C 8.938973 3.035939 11.084369 1.399933 9.195441 27 C 7.884320 3.763273 9.710483 1.399827 7.702776 28 C 9.965331 4.416114 12.180646 2.421252 10.009207 29 C 9.027910 4.946910 10.939489 2.420815 8.652400 30 C 10.007013 5.211786 12.117222 2.794780 9.764399 31 C 11.236814 6.623739 13.388199 4.230548 10.841768 32 H 4.831091 4.224016 4.836647 5.693118 5.969598 33 H 3.243406 3.829502 6.113356 4.585557 3.882361 34 H 2.647157 4.489172 5.156181 5.921540 4.135070 35 H 6.336585 4.874082 5.750344 4.904304 6.507986 36 H 6.022260 5.793400 4.349345 6.405496 6.493229 37 H 6.910322 4.662605 5.961437 5.391941 7.551030 38 H 3.710287 5.646801 5.099110 5.568624 3.194229 39 H 4.615841 7.252676 3.371002 7.380105 4.214249 40 H 4.697743 8.506255 2.160709 9.964716 6.002141 41 H 5.603656 9.413101 2.143075 9.806596 5.336357 42 H 1.080393 6.910520 4.872169 8.184729 3.148067 43 H 7.604664 1.079786 9.805188 2.944075 8.506701 44 H 3.132450 8.545008 5.901578 8.591554 1.080254 45 H 9.156168 2.749299 11.340011 2.161333 9.637401 46 H 7.197677 4.021171 8.793299 2.144979 6.899051 47 H 10.865005 5.081477 13.177750 3.404591 10.970294 48 H 9.296454 5.885199 11.079638 3.404221 8.682670 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140803 8.074821 7.519126 8.387941 33 H 5.726481 4.789544 6.796222 6.025030 6.925643 34 H 6.986991 6.324535 8.191607 7.632529 8.477413 35 H 6.201700 4.737531 7.149403 5.917419 7.029265 36 H 7.666864 6.402968 8.731529 7.639917 8.721933 37 H 6.497228 5.641516 7.608489 6.888002 7.781192 38 H 6.926343 5.151299 7.762798 6.223354 7.459307 39 H 8.772870 6.957408 9.651411 8.028821 9.322660 40 H 11.143021 10.193601 12.371245 11.519816 12.545817 41 H 11.188288 9.440395 12.115183 10.514605 11.810777 42 H 9.238862 8.418579 10.348215 9.620586 10.523005 43 H 2.934093 4.300166 4.263565 5.301779 5.288126 44 H 9.792638 8.146990 10.498728 8.976934 10.127221 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238701 3.322201 0.000000 34 H 9.841014 2.599022 1.779351 0.000000 35 H 8.278143 3.058740 4.261118 4.720133 0.000000 36 H 10.008267 2.496808 4.737950 4.537815 1.776506 37 H 9.099707 2.478570 4.893222 4.857086 1.774729 38 H 8.624278 4.034606 2.557305 3.475647 3.466687 39 H 10.472436 4.285709 4.507765 4.622783 3.501483 40 H 13.904331 4.514571 6.141127 4.681948 6.487691 41 H 12.955640 5.777862 6.575292 6.168813 5.545193 42 H 11.801551 4.751547 3.639207 2.544056 6.733988 43 H 6.629022 5.160644 4.661183 5.263395 5.932401 44 H 11.108826 6.907182 4.771607 5.186597 7.116739 45 H 4.584772 6.835427 5.986967 7.042431 6.638852 46 H 4.601056 5.573714 4.243918 5.789916 3.927025 47 H 2.673484 8.952193 7.713036 9.051010 8.152405 48 H 2.675298 8.048721 6.475274 8.136763 6.159126 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807582 0.000000 39 H 3.114194 4.662200 2.413473 0.000000 40 H 5.007807 6.207911 6.026122 4.947820 0.000000 41 H 4.500217 6.268651 4.752595 2.497633 4.296163 42 H 6.248678 7.041148 4.525512 5.267148 4.289691 43 H 6.833330 5.630711 6.634498 8.310796 9.344193 44 H 7.180134 8.307862 3.719397 4.592607 6.800074 45 H 7.953076 6.665732 7.481908 9.286307 11.196323 46 H 5.601840 5.076250 4.192844 5.928587 9.423365 47 H 9.703386 8.498850 8.809602 10.713115 13.283101 48 H 7.904859 7.330840 6.277403 7.993177 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055518 0.000000 43 H 10.456075 7.579689 0.000000 44 H 5.570313 4.163438 9.350207 0.000000 45 H 11.633142 9.333742 2.299863 10.316035 0.000000 46 H 8.415278 7.800420 4.763208 7.314335 4.292756 47 H 13.169178 11.201612 4.722873 11.469420 2.457479 48 H 10.449411 9.982998 6.317885 8.884017 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407332882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985623411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3294 524. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000134 -0.000001855 -0.000001200 2 9 0.000000122 -0.000001280 -0.000000432 3 9 -0.000000096 0.000000947 -0.000000247 4 8 -0.000000029 0.000000997 0.000000294 5 7 0.000000013 -0.000000522 0.000001483 6 7 0.000000091 -0.000000179 -0.000000758 7 7 -0.000000008 0.000000291 0.000002153 8 7 -0.000000029 -0.000000420 0.000002809 9 7 -0.000000069 0.000001192 0.000000340 10 6 -0.000000079 0.000000100 -0.000000003 11 6 0.000000062 -0.000000254 -0.000001018 12 6 0.000000020 -0.000000717 0.000000686 13 6 -0.000000039 0.000000330 -0.000000077 14 6 -0.000000046 0.000000634 -0.000001690 15 6 -0.000000063 -0.000000669 -0.000000897 16 6 0.000000075 -0.000000353 -0.000000318 17 6 -0.000000074 0.000001216 0.000000094 18 6 0.000000158 -0.000000785 -0.000000740 19 6 -0.000000014 -0.000000188 -0.000000341 20 6 -0.000000095 0.000001449 0.000000009 21 6 0.000000118 -0.000000976 0.000002060 22 6 0.000000121 -0.000001639 -0.000001050 23 6 -0.000000019 0.000000735 -0.000000200 24 6 -0.000000025 -0.000000372 -0.000000568 25 6 0.000000024 0.000000151 0.000002712 26 6 -0.000000007 -0.000000874 -0.000000719 27 6 -0.000000034 0.000000532 -0.000000062 28 6 0.000000063 -0.000000489 -0.000000473 29 6 -0.000000129 0.000000969 0.000000075 30 6 -0.000000037 0.000000441 -0.000000074 31 6 -0.000000032 0.000000862 0.000000144 32 1 0.000000049 -0.000000769 -0.000001259 33 1 0.000000045 -0.000000787 0.000000831 34 1 0.000000103 -0.000001401 0.000000454 35 1 -0.000000082 0.000001156 -0.000001457 36 1 -0.000000058 0.000000917 -0.000001758 37 1 -0.000000015 0.000000378 -0.000002406 38 1 -0.000000073 0.000000923 0.000000950 39 1 -0.000000152 0.000001766 0.000000215 40 1 0.000000053 -0.000000738 -0.000000495 41 1 -0.000000157 0.000002166 0.000000125 42 1 0.000000100 -0.000001592 0.000001764 43 1 0.000000167 -0.000002284 -0.000001024 44 1 -0.000000081 0.000000828 0.000003324 45 1 0.000000122 -0.000001581 -0.000001015 46 1 -0.000000057 0.000000947 -0.000000025 47 1 0.000000072 -0.000000868 -0.000000601 48 1 -0.000000113 0.000001664 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000000917 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 0.000000033 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 42 DE= 3.73D-11 DEPred=-3.45D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00112 0.00297 0.00343 0.00433 0.00596 Eigenvalues --- 0.00790 0.01048 0.01246 0.01501 0.01588 Eigenvalues --- 0.01797 0.01832 0.01949 0.02084 0.02102 Eigenvalues --- 0.02151 0.02156 0.02171 0.02188 0.02200 Eigenvalues --- 0.02212 0.02215 0.02224 0.02236 0.02259 Eigenvalues --- 0.02274 0.02287 0.02289 0.02332 0.02489 Eigenvalues --- 0.02519 0.02720 0.02910 0.03445 0.03875 Eigenvalues --- 0.04892 0.05068 0.05111 0.05551 0.05632 Eigenvalues --- 0.05698 0.05893 0.06416 0.06521 0.06725 Eigenvalues --- 0.08152 0.08221 0.08335 0.09415 0.12447 Eigenvalues --- 0.14648 0.14835 0.15296 0.15917 0.15997 Eigenvalues --- 0.15999 0.16000 0.16004 0.16009 0.16021 Eigenvalues --- 0.16066 0.16077 0.16142 0.16322 0.17235 Eigenvalues --- 0.17584 0.19088 0.21078 0.21973 0.22254 Eigenvalues --- 0.22759 0.23089 0.23315 0.23983 0.24166 Eigenvalues --- 0.24271 0.24479 0.24721 0.24980 0.25118 Eigenvalues --- 0.25234 0.25505 0.25905 0.26870 0.27728 Eigenvalues --- 0.28491 0.29425 0.29772 0.30984 0.31391 Eigenvalues --- 0.31886 0.32660 0.33188 0.34030 0.34516 Eigenvalues --- 0.34576 0.34690 0.34831 0.34939 0.35160 Eigenvalues --- 0.35484 0.35494 0.35513 0.35608 0.35647 Eigenvalues --- 0.35723 0.35805 0.36002 0.36093 0.36270 Eigenvalues --- 0.36825 0.40607 0.41018 0.42122 0.42533 Eigenvalues --- 0.43013 0.43447 0.44538 0.46039 0.46417 Eigenvalues --- 0.46639 0.47005 0.47366 0.47791 0.47887 Eigenvalues --- 0.48004 0.49360 0.49990 0.50558 0.51841 Eigenvalues --- 0.52842 0.53451 0.54907 0.56238 0.61330 Eigenvalues --- 0.62721 0.65141 1.28217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.88153065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76515 0.23485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 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-0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 -0.00000 0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.785216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716858 2.594896 2 9 0 -3.549014 -0.961887 1.776659 3 9 0 -6.994108 -0.947357 -1.385873 4 8 0 -0.814747 0.224937 -1.275970 5 7 0 -2.101909 2.015405 0.698693 6 7 0 1.550929 -1.060916 0.252292 7 7 0 -1.836204 2.723543 -0.423174 8 7 0 -3.642113 3.569121 0.631603 9 7 0 8.616252 1.014740 -1.665554 10 6 0 -1.510494 -0.227554 -0.142382 11 6 0 -0.881036 -1.589881 0.279220 12 6 0 -1.350833 0.812439 0.994251 13 6 0 -2.997670 -0.432030 -0.467445 14 6 0 -0.814495 -2.562920 -0.902289 15 6 0 0.484314 -1.420829 0.894334 16 6 0 -3.942819 -0.785182 0.493551 17 6 0 -3.470370 -0.263531 -1.768787 18 6 0 2.651577 -0.990968 1.079625 19 6 0 -5.287139 -0.963908 0.218978 20 6 0 -4.810635 -0.433408 -2.097504 21 6 0 -3.185561 2.525978 1.302946 22 6 0 2.407050 -1.309670 2.386695 23 6 0 -5.697940 -0.780527 -1.092151 24 6 0 3.945299 -0.575425 0.504095 25 6 0 -2.786471 3.642794 -0.416288 26 6 0 5.143791 -0.717354 1.213522 27 6 0 3.978008 -0.023391 -0.781868 28 6 0 6.346650 -0.308189 0.660817 29 6 0 5.176111 0.387190 -1.344910 30 6 0 6.366446 0.247970 -0.623231 31 6 0 7.610795 0.671964 -1.200514 32 1 0 -1.537708 -2.008204 1.047575 33 1 0 -0.294336 1.072321 1.085265 34 1 0 -1.710223 0.424353 1.946365 35 1 0 -0.148925 -2.172575 -1.672747 36 1 0 -1.807663 -2.710410 -1.333198 37 1 0 -0.435141 -3.531218 -0.567380 38 1 0 -0.997092 1.175222 -1.371429 39 1 0 -2.754326 0.001196 -2.537039 40 1 0 -5.985199 -1.234273 1.000757 41 1 0 -5.166143 -0.300251 -3.111878 42 1 0 -3.593512 2.113610 2.214416 43 1 0 3.090657 -1.315280 3.222510 44 1 0 -2.856918 4.391239 -1.192057 45 1 0 5.146232 -1.162904 2.202327 46 1 0 3.049903 0.079698 -1.331665 47 1 0 7.271346 -0.422544 1.214925 48 1 0 5.194723 0.816538 -2.340214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605397 4.266534 6.290537 0.000000 5 N 5.066720 3.481435 6.087445 2.960043 0.000000 6 N 2.560455 5.323807 8.701387 3.096034 4.796483 7 N 5.960374 4.621188 6.403614 2.830843 1.353013 8 N 7.148889 4.674383 5.975338 4.776652 2.188781 9 N 9.351761 12.796467 15.735672 9.472027 11.021341 10 C 3.851074 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123269 6.368282 2.390936 3.829435 12 C 3.658197 2.931279 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149418 6.405584 2.812789 5.018130 15 C 1.746808 4.154138 7.832644 3.017669 4.305175 16 C 5.227565 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744778 3.626940 18 C 2.535818 6.239714 9.955893 4.363788 5.637288 19 C 6.533472 2.333978 2.342982 4.863180 4.387724 20 C 7.389970 4.108542 2.353320 4.132246 4.599195 21 C 5.931039 3.538602 5.813677 4.191223 1.341681 22 C 1.716823 5.997316 10.136336 5.113718 5.851169 23 C 7.488398 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611406 11.107697 5.144633 6.581716 25 C 7.093357 5.156896 6.301888 4.038378 2.088110 26 C 4.710919 8.714459 12.415246 6.526075 7.761004 27 C 4.967477 8.005180 11.027504 4.824552 6.581347 28 C 6.084588 9.979809 13.511968 7.437807 8.762344 29 C 6.286458 9.364401 12.243239 5.993451 7.732849 30 C 6.762838 10.273245 13.435580 7.210834 8.751247 31 C 8.194579 11.665092 14.695569 8.437730 9.987414 32 H 2.779035 2.381532 6.067896 3.302795 4.077925 33 H 3.339741 3.899866 7.421089 2.562092 2.075130 34 H 3.327040 2.309029 6.395689 3.350386 2.059503 35 H 4.385497 4.992472 6.959884 2.519686 5.193944 36 H 4.792731 3.969993 5.478169 3.099261 5.152522 37 H 3.834295 4.668210 7.096922 3.841210 5.928413 38 H 5.211151 4.581485 6.361584 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324290 3.866865 40 H 6.940282 2.571228 2.606957 5.834925 5.072632 41 H 8.342753 5.191402 2.596015 4.751950 5.410382 42 H 5.805427 3.106814 5.821997 4.844730 2.128836 43 H 2.454235 6.804455 11.093919 6.153111 6.665273 44 H 8.042141 6.160213 6.756812 4.640644 3.128827 45 H 4.446119 8.707980 12.661338 7.039738 8.055936 46 H 4.891285 7.368330 10.096531 3.867779 5.866044 47 H 6.788082 10.848347 14.510091 8.485793 9.698865 48 H 7.106961 9.826718 12.352720 6.131585 7.994565 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663834 12.730644 0.000000 10 C 3.197275 2.982266 4.422397 10.315732 0.000000 11 C 2.488973 4.473403 5.861998 10.038161 1.558814 12 C 3.532730 2.428374 3.602884 10.317861 1.548875 13 C 4.647932 3.362827 4.199098 11.764854 1.535959 14 C 3.030562 5.405565 6.924606 10.115394 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545181 16 C 5.505952 4.193967 4.366857 12.869798 2.575183 17 C 5.471200 3.661118 4.525549 12.154467 2.547077 18 C 1.378694 6.016326 7.784964 6.865582 4.404422 19 C 6.838838 5.091032 4.839910 14.169361 3.864693 20 C 6.810639 4.649404 4.983343 13.511661 3.841329 21 C 6.033574 2.199837 1.321850 12.262896 3.532246 22 C 2.313114 6.493642 7.967140 7.770315 4.786894 23 C 7.377821 5.257285 5.110499 14.437723 4.329266 24 C 2.456036 6.720774 8.646522 5.390158 5.504964 25 C 6.433112 1.322148 1.354853 11.768153 4.084451 26 C 3.735058 7.952288 9.793090 4.831895 6.808663 27 C 2.834900 6.440448 8.542264 4.834451 5.529401 28 C 4.871594 8.793494 10.714932 3.509022 7.898502 29 C 4.217820 7.448537 9.580832 3.511581 6.821632 30 C 5.066451 8.570411 10.619600 2.595381 7.905916 31 C 6.468036 9.698403 11.763422 1.159612 9.226412 32 H 3.327087 4.964034 5.975626 10.936277 2.141834 33 H 2.941011 2.716484 4.200884 9.325712 2.162367 34 H 3.963713 3.304068 3.917954 10.955847 2.197212 35 H 2.798404 5.327319 7.104891 9.326701 2.824711 36 H 4.063835 5.509701 6.830678 11.074530 2.769643 37 H 3.273947 6.411381 7.882705 10.188200 3.500171 38 H 3.758882 2.000149 4.091336 9.619181 1.934404 39 H 5.238671 3.566868 4.853715 11.448877 2.708104 40 H 7.575188 5.908134 5.357138 15.012316 4.726863 41 H 7.550848 5.240319 5.595387 13.920325 4.710303 42 H 6.355535 3.227543 2.150854 12.858461 3.921035 43 H 3.355244 7.340100 8.712082 7.736560 5.803123 44 H 7.158300 2.101010 2.148986 11.969067 4.924218 45 H 4.091362 8.411429 10.104169 5.634152 7.119307 46 H 2.461066 5.629327 7.798306 5.654204 4.722925 47 H 5.835867 9.773878 11.635172 3.488798 8.888251 48 H 4.850068 7.532971 9.721012 3.493037 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859421 4.490454 17 C 3.557834 3.644795 1.394750 3.618242 4.906228 18 C 3.671335 4.390768 5.883862 4.290999 2.217238 19 C 4.450755 4.387592 2.448620 4.880433 5.828770 20 C 4.735820 4.804302 2.438019 4.683214 6.161378 21 C 4.826919 2.529375 3.452448 6.031741 5.404834 22 C 3.915543 4.534747 6.174736 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525057 24 C 4.936922 5.496857 7.012081 5.346372 3.584050 25 C 5.612068 3.472980 4.080614 6.529607 6.168958 26 C 6.158959 6.675963 8.318080 6.586649 4.723080 27 C 5.214414 5.678887 6.994708 5.425108 4.119270 28 C 7.350360 7.785771 9.413003 7.668710 5.971556 29 C 6.575381 6.946474 8.261463 6.692266 5.504190 30 C 7.531142 7.905141 9.390066 7.716533 6.299791 31 C 8.911608 9.227540 10.690918 9.029891 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618883 34 H 2.743002 1.089171 2.866599 4.223856 3.054088 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419337 2.720802 3.771887 3.750697 39 H 3.737921 3.885604 2.128408 3.606943 4.928008 40 H 5.167161 5.066204 3.424111 5.667721 6.473077 41 H 5.614698 5.714452 3.422377 5.379479 7.016630 42 H 4.981802 2.865564 3.745355 6.269507 5.555496 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468583 4.456012 4.879426 7.253673 7.021182 45 H 6.341026 6.897338 8.601453 6.865053 4.848799 46 H 4.564508 5.031230 6.130407 4.701209 3.713341 47 H 8.288519 8.712970 10.405919 8.628130 6.867543 48 H 7.040393 7.345950 8.495970 7.042660 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491753 4.159089 6.818428 4.215557 4.791857 22 C 6.646797 7.273686 1.367406 8.001194 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762437 1.475678 9.245006 9.135363 25 C 4.666039 4.190030 7.299443 5.280020 4.851716 26 C 9.115341 9.127097 2.510762 10.481136 10.494480 27 C 8.058940 7.517314 2.482092 9.366388 8.896024 28 C 10.301877 10.113301 3.780893 11.660628 11.493868 29 C 9.375994 8.681287 3.761776 10.665403 10.048625 30 C 10.420918 9.916495 4.270238 11.746659 11.294462 31 C 11.767715 11.135093 5.705981 13.078522 12.502734 32 H 2.754502 3.835487 4.311138 3.979367 4.804535 33 H 4.136649 4.474070 3.596609 5.461205 5.726621 34 H 2.925428 4.168172 4.666869 4.207786 5.167319 35 H 4.583813 3.832189 4.100555 5.607205 4.993662 36 H 3.406230 2.990242 5.353785 4.191214 3.845353 37 H 4.579311 4.618849 4.323578 5.545388 5.575181 38 H 3.999830 2.888773 4.900288 5.050721 4.202140 39 H 3.348938 1.083056 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389157 4.640244 7.065925 4.039958 5.153770 43 H 7.562936 8.310614 2.211318 8.906859 9.566121 44 H 5.551197 4.730309 8.029458 6.047693 5.283376 45 H 9.255994 9.530186 2.741045 10.622077 10.870138 46 H 7.278571 6.543917 2.668203 8.543997 7.914407 47 H 11.243192 11.149541 4.656573 12.609541 12.527831 48 H 9.700021 8.750824 4.629251 10.935671 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793904 8.835905 0.000000 24 C 7.817034 2.539588 9.776611 0.000000 25 C 2.088616 7.704302 5.338466 7.997325 0.000000 26 C 8.938977 3.035939 11.084369 1.399933 9.195446 27 C 7.884316 3.763273 9.710484 1.399827 7.702774 28 C 9.965333 4.416114 12.180646 2.421252 10.009212 29 C 9.027907 4.946909 10.939489 2.420815 8.652399 30 C 10.007013 5.211786 12.117223 2.794780 9.764402 31 C 11.236813 6.623738 13.388200 4.230548 10.841770 32 H 4.831091 4.224016 4.836646 5.693118 5.969596 33 H 3.243406 3.829502 6.113355 4.585557 3.882362 34 H 2.647157 4.489171 5.156181 5.921539 4.135070 35 H 6.336585 4.874083 5.750344 4.904304 6.507985 36 H 6.022260 5.793400 4.349345 6.405496 6.493226 37 H 6.910322 4.662605 5.961436 5.391941 7.551028 38 H 3.710286 5.646802 5.099110 5.568625 3.194227 39 H 4.615839 7.252677 3.371002 7.380106 4.214245 40 H 4.697742 8.506254 2.160709 9.964715 6.002138 41 H 5.603654 9.413102 2.143075 9.806598 5.336351 42 H 1.080393 6.910519 4.872169 8.184728 3.148067 43 H 7.604663 1.079786 9.805187 2.944075 8.506703 44 H 3.132450 8.545009 5.901572 8.591556 1.080254 45 H 9.156173 2.749300 11.340011 2.161333 9.637409 46 H 7.197671 4.021170 8.793299 2.144979 6.899045 47 H 10.865009 5.081477 13.177750 3.404590 10.970301 48 H 9.296449 5.885198 11.079638 3.404221 8.682665 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519126 8.387941 33 H 5.726484 4.789540 6.796224 6.025026 6.925643 34 H 6.986992 6.324531 8.191608 7.632526 8.477412 35 H 6.201698 4.737534 7.149402 5.917422 7.029265 36 H 7.666862 6.402970 8.731528 7.639919 8.721933 37 H 6.497225 5.641519 7.608487 6.888006 7.781193 38 H 6.926345 5.151298 7.762801 6.223353 7.459308 39 H 8.772872 6.957409 9.651412 8.028822 9.322662 40 H 11.143020 10.193600 12.371244 11.519815 12.545816 41 H 11.188288 9.440396 12.115184 10.514607 11.810779 42 H 9.238864 8.418575 10.348217 9.620582 10.523004 43 H 2.934094 4.300165 4.263566 5.301778 5.288125 44 H 9.792644 8.146988 10.498735 8.976933 10.127225 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238700 3.322202 0.000000 34 H 9.841013 2.599022 1.779351 0.000000 35 H 8.278143 3.058740 4.261118 4.720133 0.000000 36 H 10.008267 2.496808 4.737950 4.537815 1.776506 37 H 9.099708 2.478570 4.893223 4.857086 1.774729 38 H 8.624279 4.034606 2.557304 3.475647 3.466688 39 H 10.472438 4.285709 4.507765 4.622783 3.501485 40 H 13.904330 4.514569 6.141126 4.681948 6.487691 41 H 12.955642 5.777862 6.575292 6.168813 5.545194 42 H 11.801550 4.751546 3.639207 2.544056 6.733988 43 H 6.629022 5.160645 4.661184 5.263394 5.932401 44 H 11.108829 6.907180 4.771608 5.186597 7.116737 45 H 4.584772 6.835426 5.986972 7.042434 6.638849 46 H 4.601056 5.573715 4.243912 5.789911 3.927031 47 H 2.673484 8.952193 7.713039 9.051011 8.152403 48 H 2.675298 8.048721 6.475269 8.136759 6.159130 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807583 0.000000 39 H 3.114195 4.662201 2.413473 0.000000 40 H 5.007807 6.207910 6.026122 4.947820 0.000000 41 H 4.500217 6.268651 4.752596 2.497633 4.296163 42 H 6.248679 7.041149 4.525512 5.267148 4.289692 43 H 6.833331 5.630711 6.634499 8.310797 9.344191 44 H 7.180130 8.307860 3.719394 4.592601 6.800070 45 H 7.953073 6.665727 7.481911 9.286309 11.196322 46 H 5.601844 5.076256 4.192842 5.928589 9.423364 47 H 9.703384 8.498847 8.809605 10.713117 13.283100 48 H 7.904863 7.330845 6.277402 7.993179 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055518 0.000000 43 H 10.456075 7.579687 0.000000 44 H 5.570306 4.163438 9.350209 0.000000 45 H 11.633143 9.333746 2.299866 10.316043 0.000000 46 H 8.415280 7.800413 4.763207 7.314329 4.292755 47 H 13.169180 11.201615 4.722874 11.469428 2.457479 48 H 10.449413 9.982992 6.317883 8.884013 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409217258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987507707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2803 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000124 -0.000001815 -0.000001196 2 9 0.000000058 -0.000001269 -0.000000418 3 9 -0.000000099 0.000000936 -0.000000253 4 8 -0.000000074 0.000000827 0.000000254 5 7 0.000000076 -0.000000400 0.000001545 6 7 0.000000111 -0.000000185 -0.000000772 7 7 -0.000000216 0.000000231 0.000002215 8 7 -0.000000092 -0.000000367 0.000002782 9 7 -0.000000058 0.000001191 0.000000327 10 6 -0.000000036 0.000000089 0.000000020 11 6 0.000000043 -0.000000246 -0.000001032 12 6 0.000000024 -0.000000660 0.000000743 13 6 -0.000000043 0.000000286 -0.000000168 14 6 -0.000000046 0.000000625 -0.000001703 15 6 -0.000000083 -0.000000692 -0.000000895 16 6 0.000000089 -0.000000376 -0.000000302 17 6 -0.000000061 0.000001218 0.000000120 18 6 0.000000169 -0.000000705 -0.000000707 19 6 0.000000004 -0.000000190 -0.000000309 20 6 -0.000000074 0.000001456 0.000000005 21 6 0.000000151 -0.000001154 0.000002009 22 6 0.000000143 -0.000001715 -0.000001077 23 6 -0.000000027 0.000000758 -0.000000214 24 6 -0.000000048 -0.000000356 -0.000000565 25 6 0.000000201 0.000000292 0.000002717 26 6 -0.000000017 -0.000000832 -0.000000705 27 6 -0.000000022 0.000000488 -0.000000092 28 6 0.000000046 -0.000000450 -0.000000419 29 6 -0.000000128 0.000000909 0.000000057 30 6 -0.000000018 0.000000452 -0.000000107 31 6 -0.000000069 0.000000850 0.000000168 32 1 0.000000086 -0.000000758 -0.000001288 33 1 0.000000041 -0.000000803 0.000000852 34 1 0.000000107 -0.000001389 0.000000449 35 1 -0.000000076 0.000001168 -0.000001466 36 1 -0.000000053 0.000000923 -0.000001752 37 1 -0.000000016 0.000000382 -0.000002406 38 1 -0.000000080 0.000000947 0.000000939 39 1 -0.000000131 0.000001765 0.000000219 40 1 0.000000045 -0.000000740 -0.000000491 41 1 -0.000000162 0.000002164 0.000000121 42 1 0.000000087 -0.000001585 0.000001756 43 1 0.000000166 -0.000002296 -0.000001025 44 1 -0.000000089 0.000000852 0.000003321 45 1 0.000000123 -0.000001534 -0.000001000 46 1 -0.000000039 0.000000911 -0.000000041 47 1 0.000000072 -0.000000828 -0.000000581 48 1 -0.000000109 0.000001625 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000058 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 19 43 DE= -1.59D-11 DEPred=-2.79D-12 R= 5.71D+00 Trust test= 5.71D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00095 0.00298 0.00312 0.00501 0.00610 Eigenvalues --- 0.00803 0.01042 0.01214 0.01512 0.01582 Eigenvalues --- 0.01827 0.01846 0.01973 0.02084 0.02102 Eigenvalues --- 0.02151 0.02160 0.02170 0.02189 0.02200 Eigenvalues --- 0.02212 0.02216 0.02226 0.02239 0.02262 Eigenvalues --- 0.02275 0.02288 0.02293 0.02332 0.02501 Eigenvalues --- 0.02519 0.02732 0.02919 0.03441 0.03876 Eigenvalues --- 0.04925 0.05090 0.05103 0.05572 0.05632 Eigenvalues --- 0.05702 0.05871 0.06402 0.06425 0.06777 Eigenvalues --- 0.08140 0.08193 0.08346 0.09393 0.12528 Eigenvalues --- 0.14374 0.15046 0.15238 0.15925 0.15999 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16021 Eigenvalues --- 0.16067 0.16087 0.16130 0.16438 0.17270 Eigenvalues --- 0.17601 0.19095 0.21116 0.21964 0.22322 Eigenvalues --- 0.22762 0.23031 0.23176 0.23939 0.24099 Eigenvalues --- 0.24266 0.24675 0.24782 0.24984 0.25145 Eigenvalues --- 0.25267 0.25556 0.25908 0.26871 0.27703 Eigenvalues --- 0.28735 0.29536 0.30027 0.30932 0.31457 Eigenvalues --- 0.32086 0.32656 0.33761 0.33890 0.34516 Eigenvalues --- 0.34585 0.34678 0.34829 0.34934 0.35128 Eigenvalues --- 0.35478 0.35493 0.35513 0.35620 0.35669 Eigenvalues --- 0.35786 0.35808 0.36002 0.36090 0.36317 Eigenvalues --- 0.36715 0.40542 0.41064 0.42075 0.42632 Eigenvalues --- 0.43079 0.43417 0.44481 0.45959 0.46543 Eigenvalues --- 0.46698 0.46941 0.47395 0.47778 0.47817 Eigenvalues --- 0.48017 0.49745 0.49876 0.50729 0.51860 Eigenvalues --- 0.52924 0.53400 0.54761 0.56083 0.61303 Eigenvalues --- 0.62691 0.65164 1.28231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.42386868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35219 0.64781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 -0.00000 0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A29 2.03110 0.00000 -0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 -0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 -0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 -0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -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 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.190548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716859 2.594896 2 9 0 -3.549016 -0.961886 1.776659 3 9 0 -6.994107 -0.947358 -1.385876 4 8 0 -0.814747 0.224937 -1.275969 5 7 0 -2.101908 2.015405 0.698694 6 7 0 1.550929 -1.060916 0.252292 7 7 0 -1.836202 2.723544 -0.423171 8 7 0 -3.642110 3.569124 0.631606 9 7 0 8.616251 1.014740 -1.665555 10 6 0 -1.510494 -0.227555 -0.142382 11 6 0 -0.881037 -1.589882 0.279220 12 6 0 -1.350833 0.812438 0.994252 13 6 0 -2.997671 -0.432030 -0.467445 14 6 0 -0.814495 -2.562920 -0.902290 15 6 0 0.484313 -1.420830 0.894334 16 6 0 -3.942820 -0.785181 0.493551 17 6 0 -3.470369 -0.263532 -1.768787 18 6 0 2.651577 -0.990968 1.079624 19 6 0 -5.287140 -0.963907 0.218977 20 6 0 -4.810634 -0.433409 -2.097506 21 6 0 -3.185560 2.525979 1.302948 22 6 0 2.407050 -1.309670 2.386695 23 6 0 -5.697939 -0.780528 -1.092152 24 6 0 3.945298 -0.575425 0.504095 25 6 0 -2.786467 3.642797 -0.416284 26 6 0 5.143790 -0.717349 1.213524 27 6 0 3.978007 -0.023395 -0.781871 28 6 0 6.346649 -0.308185 0.660818 29 6 0 5.176110 0.387186 -1.344912 30 6 0 6.366445 0.247970 -0.623232 31 6 0 7.610794 0.671964 -1.200515 32 1 0 -1.537709 -2.008205 1.047575 33 1 0 -0.294337 1.072319 1.085267 34 1 0 -1.710224 0.424352 1.946366 35 1 0 -0.148925 -2.172575 -1.672747 36 1 0 -1.807663 -2.710410 -1.333198 37 1 0 -0.435141 -3.531218 -0.567381 38 1 0 -0.997091 1.175222 -1.371428 39 1 0 -2.754325 0.001194 -2.537039 40 1 0 -5.985200 -1.234272 1.000755 41 1 0 -5.166141 -0.300253 -3.111879 42 1 0 -3.593512 2.113609 2.214417 43 1 0 3.090657 -1.315281 3.222510 44 1 0 -2.856913 4.391243 -1.192051 45 1 0 5.146231 -1.162895 2.202330 46 1 0 3.049903 0.079691 -1.331668 47 1 0 7.271344 -0.422536 1.214927 48 1 0 5.194723 0.816530 -2.340218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605396 4.266534 6.290536 0.000000 5 N 5.066719 3.481435 6.087447 2.960043 0.000000 6 N 2.560455 5.323809 8.701387 3.096033 4.796483 7 N 5.960373 4.621188 6.403617 2.830844 1.353013 8 N 7.148888 4.674383 5.975343 4.776652 2.188781 9 N 9.351762 12.796468 15.735670 9.472026 11.021340 10 C 3.851074 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368282 2.390936 3.829436 12 C 3.658196 2.931278 6.372475 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924392 4.149419 6.405583 2.812789 5.018131 15 C 1.746808 4.154139 7.832644 3.017668 4.305174 16 C 5.227565 1.353762 3.587325 3.733146 3.357726 17 C 6.243756 3.614426 3.609843 2.744777 3.626942 18 C 2.535818 6.239716 9.955893 4.363788 5.637287 19 C 6.533473 2.333978 2.342982 4.863180 4.387725 20 C 7.389970 4.108542 2.353320 4.132245 4.599197 21 C 5.931038 3.538602 5.813680 4.191224 1.341681 22 C 1.716823 5.997318 10.136336 5.113717 5.851168 23 C 7.488398 3.588989 1.339461 4.989020 4.894468 24 C 3.983695 7.611408 11.107696 5.144632 6.581715 25 C 7.093356 5.156897 6.301894 4.038379 2.088110 26 C 4.710919 8.714459 12.415246 6.526074 7.761001 27 C 4.967477 8.005181 11.027503 4.824552 6.581349 28 C 6.084588 9.979810 13.511967 7.437805 8.762341 29 C 6.286458 9.364402 12.243238 5.993450 7.732850 30 C 6.762838 10.273246 13.435579 7.210833 8.751246 31 C 8.194579 11.665093 14.695567 8.437729 9.987413 32 H 2.779035 2.381534 6.067896 3.302794 4.077925 33 H 3.339739 3.899865 7.421089 2.562093 2.075130 34 H 3.327040 2.309028 6.395690 3.350386 2.059503 35 H 4.385498 4.992473 6.959883 2.519685 5.193944 36 H 4.792732 3.969995 5.478168 3.099261 5.152523 37 H 3.834295 4.668213 7.096922 3.841210 5.928413 38 H 5.211150 4.581485 6.361584 0.972319 2.492375 39 H 6.448612 4.490774 4.494517 2.324289 3.866868 40 H 6.940283 2.571228 2.606957 5.834925 5.072633 41 H 8.342753 5.191402 2.596015 4.751949 5.410385 42 H 5.805427 3.106812 5.821999 4.844731 2.128836 43 H 2.454235 6.804457 11.093920 6.153110 6.665271 44 H 8.042139 6.160214 6.756819 4.640646 3.128827 45 H 4.446119 8.707981 12.661338 7.039737 8.055931 46 H 4.891285 7.368332 10.096530 3.867780 5.866048 47 H 6.788082 10.848347 14.510090 8.485791 9.698861 48 H 7.106961 9.826719 12.352718 6.131585 7.994568 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663831 12.730641 0.000000 10 C 3.197275 2.982267 4.422399 10.315731 0.000000 11 C 2.488973 4.473404 5.861999 10.038161 1.558814 12 C 3.532730 2.428374 3.602884 10.317861 1.548875 13 C 4.647932 3.362829 4.199101 11.764853 1.535959 14 C 3.030562 5.405566 6.924608 10.115394 2.552607 15 C 1.295926 4.929143 6.480434 8.866422 2.545180 16 C 5.505952 4.193969 4.366859 12.869798 2.575183 17 C 5.471199 3.661122 4.525554 12.154465 2.547077 18 C 1.378694 6.016324 7.784962 6.865582 4.404422 19 C 6.838838 5.091034 4.839913 14.169361 3.864693 20 C 6.810638 4.649408 4.983349 13.511659 3.841329 21 C 6.033574 2.199837 1.321850 12.262894 3.532247 22 C 2.313114 6.493640 7.967138 7.770315 4.786894 23 C 7.377821 5.257288 5.110504 14.437722 4.329266 24 C 2.456036 6.720772 8.646520 5.390158 5.504963 25 C 6.433111 1.322148 1.354853 11.768149 4.084452 26 C 3.735058 7.952283 9.793085 4.831895 6.808662 27 C 2.834899 6.440448 8.542265 4.834452 5.529401 28 C 4.871594 8.793490 10.714927 3.509022 7.898501 29 C 4.217820 7.448537 9.580833 3.511581 6.821632 30 C 5.066450 8.570409 10.619597 2.595381 7.905916 31 C 6.468036 9.698401 11.763420 1.159612 9.226412 32 H 3.327087 4.964035 5.975628 10.936277 2.141834 33 H 2.941011 2.716483 4.200884 9.325712 2.162367 34 H 3.963713 3.304068 3.917954 10.955848 2.197212 35 H 2.798404 5.327319 7.104892 9.326700 2.824711 36 H 4.063834 5.509703 6.830680 11.074529 2.769643 37 H 3.273947 6.411382 7.882707 10.188200 3.500171 38 H 3.758881 2.000150 4.091337 9.619179 1.934404 39 H 5.238669 3.566872 4.853720 11.448875 2.708103 40 H 7.575189 5.908136 5.357141 15.012316 4.726863 41 H 7.550847 5.240324 5.595394 13.920322 4.710303 42 H 6.355535 3.227542 2.150854 12.858460 3.921035 43 H 3.355243 7.340098 8.712080 7.736560 5.803123 44 H 7.158299 2.101011 2.148986 11.969062 4.924220 45 H 4.091362 8.411423 10.104163 5.634152 7.119306 46 H 2.461065 5.629330 7.798309 5.654204 4.722926 47 H 5.835867 9.773873 11.635166 3.488798 8.888250 48 H 4.850067 7.532973 9.721015 3.493037 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859422 4.490455 17 C 3.557834 3.644795 1.394750 3.618241 4.906228 18 C 3.671335 4.390768 5.883862 4.290999 2.217238 19 C 4.450755 4.387592 2.448620 4.880434 5.828770 20 C 4.735819 4.804302 2.438019 4.683212 6.161377 21 C 4.826920 2.529375 3.452449 6.031741 5.404834 22 C 3.915543 4.534746 6.174736 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202018 6.525057 24 C 4.936922 5.496856 7.012080 5.346372 3.584050 25 C 5.612069 3.472980 4.080618 6.529609 6.168958 26 C 6.158959 6.675961 8.318079 6.586650 4.723081 27 C 5.214413 5.678888 6.994707 5.425106 4.119270 28 C 7.350360 7.785769 9.413002 7.668710 5.971556 29 C 6.575380 6.946475 8.261462 6.692264 5.504190 30 C 7.531142 7.905141 9.390065 7.716532 6.299791 31 C 8.911608 9.227540 10.690917 9.029890 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175632 2.618882 34 H 2.743003 1.089171 2.866599 4.223856 3.054089 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419337 2.720802 3.771887 3.750697 39 H 3.737920 3.885605 2.128408 3.606941 4.928007 40 H 5.167162 5.066204 3.424111 5.667722 6.473078 41 H 5.614697 5.714453 3.422377 5.379477 7.016629 42 H 4.981803 2.865564 3.745356 6.269507 5.555496 43 H 4.951031 5.405474 7.173815 5.815565 3.496365 44 H 6.468584 4.456012 4.879430 7.253676 7.021181 45 H 6.341027 6.897335 8.601453 6.865056 4.848800 46 H 4.564506 5.031233 6.130407 4.701205 3.713341 47 H 8.288519 8.712967 10.405918 8.628131 6.867544 48 H 7.040392 7.345952 8.495969 7.042657 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491754 4.159092 6.818427 4.215559 4.791860 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762435 1.475678 9.245006 9.135362 25 C 4.666042 4.190035 7.299441 5.280023 4.851723 26 C 9.115341 9.127096 2.510762 10.481137 10.494479 27 C 8.058941 7.517313 2.482092 9.366388 8.896023 28 C 10.301877 10.113299 3.780893 11.660628 11.493867 29 C 9.375995 8.681285 3.761776 10.665403 10.048623 30 C 10.420918 9.916493 4.270238 11.746659 11.294460 31 C 11.767715 11.135092 5.705981 13.078522 12.502732 32 H 2.754503 3.835486 4.311138 3.979368 4.804534 33 H 4.136649 4.474071 3.596608 5.461205 5.726622 34 H 2.925428 4.168172 4.666870 4.207786 5.167319 35 H 4.583813 3.832187 4.100555 5.607205 4.993660 36 H 3.406231 2.990241 5.353785 4.191214 3.845351 37 H 4.579312 4.618848 4.323578 5.545389 5.575180 38 H 3.999830 2.888773 4.900287 5.050721 4.202141 39 H 3.348938 1.083056 6.579393 3.865514 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389157 4.640246 7.065924 4.039959 5.153772 43 H 7.562937 8.310613 2.211318 8.906860 9.566120 44 H 5.551200 4.730316 8.029456 6.047697 5.283384 45 H 9.255995 9.530185 2.741045 10.622077 10.870137 46 H 7.278571 6.543915 2.668203 8.543997 7.914406 47 H 11.243192 11.149540 4.656573 12.609541 12.527830 48 H 9.700021 8.750822 4.629251 10.935671 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793907 8.835905 0.000000 24 C 7.817033 2.539588 9.776610 0.000000 25 C 2.088616 7.704300 5.338471 7.997322 0.000000 26 C 8.938973 3.035939 11.084369 1.399933 9.195440 27 C 7.884318 3.763273 9.710483 1.399827 7.702774 28 C 9.965330 4.416114 12.180645 2.421252 10.009206 29 C 9.027908 4.946909 10.939488 2.420815 8.652398 30 C 10.007012 5.211786 12.117222 2.794780 9.764398 31 C 11.236812 6.623738 13.388199 4.230548 10.841767 32 H 4.831092 4.224016 4.836646 5.693118 5.969598 33 H 3.243406 3.829501 6.113356 4.585556 3.882361 34 H 2.647157 4.489172 5.156181 5.921540 4.135070 35 H 6.336585 4.874083 5.750343 4.904304 6.507986 36 H 6.022261 5.793400 4.349344 6.405496 6.493229 37 H 6.910323 4.662606 5.961436 5.391941 7.551030 38 H 3.710286 5.646801 5.099110 5.568624 3.194228 39 H 4.615842 7.252676 3.371002 7.380104 4.214251 40 H 4.697743 8.506255 2.160709 9.964716 6.002141 41 H 5.603658 9.413101 2.143075 9.806596 5.336359 42 H 1.080393 6.910518 4.872171 8.184728 3.148067 43 H 7.604662 1.079786 9.805187 2.944075 8.506700 44 H 3.132450 8.545007 5.901579 8.591553 1.080254 45 H 9.156168 2.749300 11.340011 2.161333 9.637402 46 H 7.197675 4.021170 8.793298 2.144979 6.899049 47 H 10.865005 5.081477 13.177750 3.404591 10.970294 48 H 9.296451 5.885198 11.079637 3.404221 8.682667 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140803 8.074821 7.519126 8.387941 33 H 5.726481 4.789542 6.796222 6.025028 6.925643 34 H 6.986991 6.324534 8.191608 7.632528 8.477412 35 H 6.201699 4.737532 7.149402 5.917419 7.029265 36 H 7.666863 6.402968 8.731529 7.639917 8.721932 37 H 6.497227 5.641516 7.608488 6.888003 7.781192 38 H 6.926343 5.151298 7.762798 6.223353 7.459307 39 H 8.772870 6.957407 9.651410 8.028820 9.322660 40 H 11.143021 10.193600 12.371245 11.519815 12.545816 41 H 11.188287 9.440394 12.115182 10.514604 11.810777 42 H 9.238862 8.418577 10.348215 9.620584 10.523004 43 H 2.934094 4.300166 4.263565 5.301778 5.288126 44 H 9.792637 8.146988 10.498728 8.976931 10.127220 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238700 3.322201 0.000000 34 H 9.841013 2.599022 1.779351 0.000000 35 H 8.278143 3.058740 4.261118 4.720133 0.000000 36 H 10.008267 2.496808 4.737950 4.537815 1.776506 37 H 9.099707 2.478570 4.893222 4.857086 1.774729 38 H 8.624278 4.034606 2.557305 3.475647 3.466687 39 H 10.472436 4.285709 4.507766 4.622784 3.501482 40 H 13.904330 4.514570 6.141126 4.681948 6.487691 41 H 12.955639 5.777862 6.575292 6.168814 5.545192 42 H 11.801550 4.751547 3.639207 2.544055 6.733988 43 H 6.629022 5.160645 4.661182 5.263394 5.932402 44 H 11.108825 6.907182 4.771607 5.186597 7.116739 45 H 4.584772 6.835427 5.986968 7.042432 6.638852 46 H 4.601056 5.573714 4.243916 5.789914 3.927027 47 H 2.673484 8.952193 7.713036 9.051010 8.152404 48 H 2.675298 8.048721 6.475272 8.136762 6.159127 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807583 0.000000 39 H 3.114193 4.662199 2.413474 0.000000 40 H 5.007808 6.207912 6.026122 4.947820 0.000000 41 H 4.500215 6.268649 4.752596 2.497633 4.296163 42 H 6.248679 7.041149 4.525512 5.267150 4.289692 43 H 6.833331 5.630711 6.634498 8.310796 9.344193 44 H 7.180134 8.307862 3.719396 4.592608 6.800074 45 H 7.953075 6.665731 7.481908 9.286307 11.196323 46 H 5.601841 5.076251 4.192843 5.928587 9.423364 47 H 9.703385 8.498850 8.809602 10.713115 13.283100 48 H 7.904860 7.330841 6.277402 7.993176 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055520 0.000000 43 H 10.456074 7.579687 0.000000 44 H 5.570315 4.163439 9.350206 0.000000 45 H 11.633142 9.333742 2.299864 10.316035 0.000000 46 H 8.415277 7.800417 4.763207 7.314332 4.292755 47 H 13.169178 11.201612 4.722873 11.469420 2.457479 48 H 10.449410 9.982995 6.317884 8.884014 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408202829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986493357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000150 -0.000001837 -0.000001223 2 9 0.000000103 -0.000001294 -0.000000448 3 9 -0.000000103 0.000000946 -0.000000236 4 8 -0.000000068 0.000000919 0.000000263 5 7 0.000000062 -0.000000351 0.000001493 6 7 0.000000040 -0.000000173 -0.000000805 7 7 -0.000000145 0.000000231 0.000002266 8 7 -0.000000186 -0.000000385 0.000002795 9 7 -0.000000040 0.000001196 0.000000349 10 6 -0.000000062 0.000000093 0.000000036 11 6 0.000000036 -0.000000214 -0.000001033 12 6 0.000000028 -0.000000644 0.000000743 13 6 -0.000000042 0.000000285 -0.000000147 14 6 -0.000000045 0.000000615 -0.000001704 15 6 -0.000000030 -0.000000683 -0.000000878 16 6 0.000000081 -0.000000371 -0.000000307 17 6 -0.000000048 0.000001232 0.000000131 18 6 0.000000126 -0.000000778 -0.000000718 19 6 0.000000016 -0.000000210 -0.000000316 20 6 -0.000000099 0.000001476 0.000000002 21 6 0.000000285 -0.000001129 0.000002106 22 6 0.000000123 -0.000001692 -0.000000991 23 6 -0.000000031 0.000000743 -0.000000213 24 6 0.000000021 -0.000000367 -0.000000550 25 6 0.000000141 0.000000135 0.000002592 26 6 0.000000036 -0.000000934 -0.000000742 27 6 -0.000000038 0.000000610 -0.000000090 28 6 0.000000051 -0.000000515 -0.000000542 29 6 -0.000000032 0.000001016 0.000000133 30 6 0.000000041 0.000000473 -0.000000125 31 6 -0.000000222 0.000000800 0.000000215 32 1 0.000000069 -0.000000759 -0.000001277 33 1 0.000000029 -0.000000801 0.000000836 34 1 0.000000119 -0.000001385 0.000000442 35 1 -0.000000078 0.000001161 -0.000001456 36 1 -0.000000051 0.000000922 -0.000001751 37 1 -0.000000019 0.000000382 -0.000002402 38 1 -0.000000070 0.000000923 0.000000942 39 1 -0.000000146 0.000001779 0.000000218 40 1 0.000000050 -0.000000748 -0.000000496 41 1 -0.000000167 0.000002179 0.000000121 42 1 0.000000091 -0.000001560 0.000001760 43 1 0.000000162 -0.000002287 -0.000001026 44 1 -0.000000123 0.000000835 0.000003296 45 1 0.000000125 -0.000001601 -0.000001036 46 1 -0.000000072 0.000000975 -0.000000020 47 1 0.000000062 -0.000000898 -0.000000615 48 1 -0.000000128 0.000001687 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000107 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 19 44 DE= -4.55D-11 DEPred=-4.19D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 9.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00153 0.00306 0.00323 0.00388 0.00610 Eigenvalues --- 0.00893 0.01051 0.01247 0.01506 0.01616 Eigenvalues --- 0.01813 0.01839 0.01968 0.02084 0.02102 Eigenvalues --- 0.02151 0.02164 0.02182 0.02197 0.02200 Eigenvalues --- 0.02212 0.02215 0.02229 0.02244 0.02266 Eigenvalues --- 0.02275 0.02287 0.02299 0.02334 0.02497 Eigenvalues --- 0.02521 0.02790 0.02933 0.03468 0.03908 Eigenvalues --- 0.04849 0.05099 0.05125 0.05572 0.05633 Eigenvalues --- 0.05700 0.05909 0.06441 0.06629 0.06775 Eigenvalues --- 0.08166 0.08202 0.08362 0.09421 0.12398 Eigenvalues --- 0.14487 0.14903 0.15202 0.15944 0.15998 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16021 Eigenvalues --- 0.16072 0.16095 0.16135 0.16374 0.17272 Eigenvalues --- 0.17610 0.19155 0.21385 0.21949 0.22367 Eigenvalues --- 0.22748 0.23052 0.23455 0.23926 0.24166 Eigenvalues --- 0.24244 0.24637 0.24748 0.24984 0.25141 Eigenvalues --- 0.25298 0.25458 0.25905 0.26843 0.27807 Eigenvalues --- 0.28663 0.29539 0.29889 0.31214 0.31481 Eigenvalues --- 0.32090 0.32645 0.33640 0.34148 0.34517 Eigenvalues --- 0.34596 0.34689 0.34837 0.34964 0.35100 Eigenvalues --- 0.35483 0.35494 0.35519 0.35623 0.35667 Eigenvalues --- 0.35782 0.35811 0.36009 0.36100 0.36315 Eigenvalues --- 0.36828 0.40636 0.41185 0.41990 0.42660 Eigenvalues --- 0.43033 0.43429 0.44635 0.45896 0.46549 Eigenvalues --- 0.46656 0.47152 0.47529 0.47795 0.47928 Eigenvalues --- 0.48024 0.49696 0.50164 0.50707 0.52008 Eigenvalues --- 0.52852 0.53460 0.55027 0.56154 0.61415 Eigenvalues --- 0.62703 0.65414 1.28388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.11862175D-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: 0.35120 0.64880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.178173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716858 2.594896 2 9 0 -3.549014 -0.961887 1.776659 3 9 0 -6.994108 -0.947358 -1.385872 4 8 0 -0.814748 0.224938 -1.275970 5 7 0 -2.101909 2.015406 0.698693 6 7 0 1.550930 -1.060914 0.252292 7 7 0 -1.836206 2.723545 -0.423174 8 7 0 -3.642116 3.569120 0.631603 9 7 0 8.616254 1.014736 -1.665553 10 6 0 -1.510494 -0.227553 -0.142383 11 6 0 -0.881036 -1.589880 0.279219 12 6 0 -1.350833 0.812440 0.994251 13 6 0 -2.997671 -0.432030 -0.467444 14 6 0 -0.814494 -2.562918 -0.902291 15 6 0 0.484314 -1.420828 0.894334 16 6 0 -3.942819 -0.785182 0.493552 17 6 0 -3.470371 -0.263531 -1.768786 18 6 0 2.651577 -0.990967 1.079625 19 6 0 -5.287139 -0.963908 0.218979 20 6 0 -4.810635 -0.433407 -2.097503 21 6 0 -3.185563 2.525977 1.302946 22 6 0 2.407050 -1.309671 2.386695 23 6 0 -5.697940 -0.780528 -1.092149 24 6 0 3.945300 -0.575425 0.504096 25 6 0 -2.786473 3.642794 -0.416287 26 6 0 5.143791 -0.717352 1.213524 27 6 0 3.978009 -0.023393 -0.781869 28 6 0 6.346650 -0.308188 0.660819 29 6 0 5.176113 0.387187 -1.344910 30 6 0 6.366447 0.247968 -0.623231 31 6 0 7.610797 0.671961 -1.200514 32 1 0 -1.537708 -2.008204 1.047574 33 1 0 -0.294337 1.072322 1.085265 34 1 0 -1.710222 0.424354 1.946365 35 1 0 -0.148923 -2.172573 -1.672748 36 1 0 -1.807662 -2.710408 -1.333200 37 1 0 -0.435140 -3.531216 -0.567383 38 1 0 -0.997093 1.175222 -1.371430 39 1 0 -2.754327 0.001197 -2.537039 40 1 0 -5.985199 -1.234274 1.000758 41 1 0 -5.166144 -0.300250 -3.111877 42 1 0 -3.593514 2.113608 2.214416 43 1 0 3.090657 -1.315282 3.222510 44 1 0 -2.856921 4.391239 -1.192056 45 1 0 5.146232 -1.162899 2.202329 46 1 0 3.049905 0.079695 -1.331667 47 1 0 7.271346 -0.422541 1.214927 48 1 0 5.194726 0.816532 -2.340216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066721 3.481436 6.087445 2.960043 0.000000 6 N 2.560455 5.323807 8.701387 3.096035 4.796483 7 N 5.960375 4.621188 6.403613 2.830843 1.353013 8 N 7.148889 4.674382 5.975335 4.776651 2.188781 9 N 9.351761 12.796468 15.735674 9.472030 11.021344 10 C 3.851074 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123269 6.368282 2.390935 3.829436 12 C 3.658198 2.931279 6.372474 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149419 6.405585 2.812788 5.018131 15 C 1.746808 4.154138 7.832644 3.017669 4.305175 16 C 5.227564 1.353762 3.587325 3.733146 3.357726 17 C 6.243756 3.614425 3.609843 2.744777 3.626940 18 C 2.535818 6.239714 9.955894 4.363790 5.637289 19 C 6.533471 2.333978 2.342982 4.863179 4.387725 20 C 7.389970 4.108542 2.353320 4.132245 4.599195 21 C 5.931039 3.538601 5.813675 4.191223 1.341681 22 C 1.716823 5.997316 10.136336 5.113719 5.851171 23 C 7.488397 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611406 11.107698 5.144635 6.581718 25 C 7.093358 5.156896 6.301887 4.038378 2.088110 26 C 4.710919 8.714458 12.415247 6.526077 7.761005 27 C 4.967477 8.005181 11.027506 4.824555 6.581351 28 C 6.084588 9.979809 13.511969 7.437809 8.762345 29 C 6.286458 9.364402 12.243241 5.993454 7.732853 30 C 6.762838 10.273246 13.435582 7.210836 8.751250 31 C 8.194579 11.665093 14.695571 8.437732 9.987417 32 H 2.779035 2.381532 6.067896 3.302794 4.077925 33 H 3.339742 3.899866 7.421089 2.562093 2.075130 34 H 3.327040 2.309030 6.395690 3.350386 2.059503 35 H 4.385498 4.992473 6.959885 2.519685 5.193944 36 H 4.792731 3.969995 5.478170 3.099259 5.152522 37 H 3.834294 4.668211 7.096923 3.841209 5.928413 38 H 5.211152 4.581485 6.361583 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324289 3.866865 40 H 6.940281 2.571228 2.606957 5.834925 5.072632 41 H 8.342753 5.191402 2.596015 4.751949 5.410382 42 H 5.805427 3.106812 5.821995 4.844730 2.128836 43 H 2.454235 6.804455 11.093919 6.153112 6.665274 44 H 8.042142 6.160213 6.756811 4.640644 3.128827 45 H 4.446119 8.707979 12.661338 7.039740 8.055935 46 H 4.891285 7.368332 10.096533 3.867783 5.866049 47 H 6.788082 10.848346 14.510092 8.485795 9.698866 48 H 7.106961 9.826720 12.352722 6.131589 7.994570 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609551 10.663838 12.730649 0.000000 10 C 3.197276 2.982266 4.422397 10.315733 0.000000 11 C 2.488973 4.473403 5.861998 10.038161 1.558814 12 C 3.532731 2.428374 3.602884 10.317863 1.548875 13 C 4.647933 3.362827 4.199097 11.764856 1.535959 14 C 3.030562 5.405565 6.924606 10.115393 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545181 16 C 5.505952 4.193968 4.366856 12.869800 2.575182 17 C 5.471201 3.661118 4.525547 12.154469 2.547077 18 C 1.378694 6.016328 7.784966 6.865582 4.404423 19 C 6.838838 5.091032 4.839908 14.169363 3.864693 20 C 6.810640 4.649404 4.983341 13.511664 3.841328 21 C 6.033575 2.199837 1.321850 12.262900 3.532246 22 C 2.313114 6.493643 7.967142 7.770315 4.786895 23 C 7.377822 5.257285 5.110496 14.437725 4.329266 24 C 2.456036 6.720776 8.646524 5.390158 5.504965 25 C 6.433113 1.322148 1.354853 11.768158 4.084451 26 C 3.735058 7.952289 9.793091 4.831895 6.808663 27 C 2.834900 6.440452 8.542269 4.834451 5.529403 28 C 4.871594 8.793496 10.714934 3.509022 7.898503 29 C 4.217820 7.448542 9.580838 3.511581 6.821634 30 C 5.066450 8.570415 10.619604 2.595381 7.905918 31 C 6.468036 9.698408 11.763427 1.159612 9.226414 32 H 3.327087 4.964035 5.975626 10.936277 2.141834 33 H 2.941011 2.716484 4.200885 9.325714 2.162367 34 H 3.963712 3.304068 3.917954 10.955848 2.197212 35 H 2.798404 5.327318 7.104890 9.326699 2.824711 36 H 4.063834 5.509701 6.830677 11.074528 2.769643 37 H 3.273947 6.411381 7.882704 10.188198 3.500171 38 H 3.758883 2.000151 4.091336 9.619184 1.934404 39 H 5.238672 3.566868 4.853714 11.448880 2.708104 40 H 7.575189 5.908134 5.357136 15.012317 4.726863 41 H 7.550849 5.240319 5.595384 13.920328 4.710303 42 H 6.355535 3.227542 2.150854 12.858464 3.921034 43 H 3.355243 7.340103 8.712084 7.736560 5.803124 44 H 7.158301 2.101011 2.148986 11.969074 4.924218 45 H 4.091362 8.411429 10.104169 5.634151 7.119308 46 H 2.461065 5.629332 7.798311 5.654204 4.722927 47 H 5.835867 9.773880 11.635174 3.488798 8.888252 48 H 4.850067 7.532977 9.721019 3.493037 7.133061 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859422 4.490454 17 C 3.557834 3.644795 1.394750 3.618242 4.906228 18 C 3.671335 4.390769 5.883862 4.290998 2.217238 19 C 4.450755 4.387592 2.448620 4.880434 5.828769 20 C 4.735820 4.804301 2.438019 4.683214 6.161378 21 C 4.826918 2.529374 3.452447 6.031740 5.404834 22 C 3.915543 4.534748 6.174736 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525057 24 C 4.936922 5.496857 7.012082 5.346371 3.584050 25 C 5.612068 3.472980 4.080614 6.529607 6.168959 26 C 6.158959 6.675963 8.318080 6.586649 4.723080 27 C 5.214414 5.678889 6.994709 5.425106 4.119270 28 C 7.350360 7.785771 9.413004 7.668709 5.971556 29 C 6.575381 6.946476 8.261464 6.692264 5.504190 30 C 7.531142 7.905143 9.390067 7.716532 6.299791 31 C 8.911608 9.227542 10.690920 9.029889 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618883 34 H 2.743003 1.089171 2.866600 4.223856 3.054088 35 H 2.164646 4.179446 3.549311 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720801 3.771886 3.750698 39 H 3.737921 3.885604 2.128408 3.606943 4.928009 40 H 5.167161 5.066204 3.424111 5.667722 6.473077 41 H 5.614698 5.714452 3.422377 5.379479 7.016630 42 H 4.981802 2.865564 3.745354 6.269506 5.555496 43 H 4.951031 5.405476 7.173816 5.815564 3.496365 44 H 6.468583 4.456012 4.879426 7.253673 7.021182 45 H 6.341026 6.897338 8.601454 6.865054 4.848799 46 H 4.564507 5.031233 6.130409 4.701207 3.713341 47 H 8.288519 8.712970 10.405919 8.628130 6.867544 48 H 7.040393 7.345953 8.495972 7.042658 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791234 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491752 4.159087 6.818429 4.215556 4.791855 22 C 6.646797 7.273686 1.367406 8.001193 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890914 7.762438 1.475678 9.245006 9.135364 25 C 4.666039 4.190029 7.299445 5.280019 4.851715 26 C 9.115341 9.127098 2.510762 10.481136 10.494481 27 C 8.058941 7.517316 2.482092 9.366389 8.896026 28 C 10.301877 10.113302 3.780892 11.660628 11.493870 29 C 9.375996 8.681289 3.761776 10.665404 10.048627 30 C 10.420919 9.916497 4.270238 11.746661 11.294464 31 C 11.767716 11.135095 5.705981 13.078524 12.502736 32 H 2.754502 3.835486 4.311138 3.979367 4.804534 33 H 4.136649 4.474070 3.596610 5.461205 5.726621 34 H 2.925428 4.168172 4.666869 4.207787 5.167319 35 H 4.583814 3.832190 4.100555 5.607206 4.993663 36 H 3.406231 2.990242 5.353785 4.191215 3.845353 37 H 4.579312 4.618849 4.323577 5.545389 5.575181 38 H 3.999830 2.888772 4.900290 5.050721 4.202139 39 H 3.348938 1.083056 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389155 4.640242 7.065925 4.039955 5.153767 43 H 7.562936 8.310614 2.211318 8.906859 9.566121 44 H 5.551197 4.730309 8.029460 6.047693 5.283375 45 H 9.255994 9.530187 2.741045 10.622076 10.870139 46 H 7.278573 6.543919 2.668203 8.543999 7.914409 47 H 11.243192 11.149543 4.656573 12.609541 12.527832 48 H 9.700023 8.750827 4.629251 10.935673 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793902 8.835905 0.000000 24 C 7.817036 2.539588 9.776612 0.000000 25 C 2.088616 7.704304 5.338465 7.997327 0.000000 26 C 8.938977 3.035939 11.084370 1.399933 9.195447 27 C 7.884320 3.763273 9.710485 1.399827 7.702779 28 C 9.965335 4.416114 12.180647 2.421252 10.009214 29 C 9.027911 4.946909 10.939491 2.420815 8.652404 30 C 10.007016 5.211786 12.117224 2.794780 9.764406 31 C 11.236817 6.623738 13.388202 4.230548 10.841775 32 H 4.831091 4.224016 4.836645 5.693118 5.969597 33 H 3.243407 3.829504 6.113355 4.585558 3.882362 34 H 2.647157 4.489172 5.156181 5.921539 4.135070 35 H 6.336584 4.874082 5.750345 4.904303 6.507984 36 H 6.022259 5.793400 4.349346 6.405496 6.493226 37 H 6.910321 4.662604 5.961437 5.391940 7.551028 38 H 3.710286 5.646804 5.099109 5.568628 3.194228 39 H 4.615838 7.252678 3.371002 7.380108 4.214244 40 H 4.697741 8.506253 2.160709 9.964715 6.002138 41 H 5.603652 9.413102 2.143075 9.806599 5.336350 42 H 1.080393 6.910520 4.872166 8.184730 3.148067 43 H 7.604665 1.079786 9.805187 2.944075 8.506705 44 H 3.132450 8.545012 5.901571 8.591559 1.080254 45 H 9.156173 2.749300 11.340011 2.161333 9.637409 46 H 7.197676 4.021170 8.793301 2.144979 6.899052 47 H 10.865010 5.081477 13.177751 3.404591 10.970303 48 H 9.296454 5.885198 11.079641 3.404221 8.682672 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519126 8.387941 33 H 5.726484 4.789543 6.796225 6.025029 6.925645 34 H 6.986991 6.324533 8.191608 7.632528 8.477412 35 H 6.201698 4.737532 7.149401 5.917420 7.029264 36 H 7.666862 6.402969 8.731528 7.639917 8.721932 37 H 6.497225 5.641516 7.608486 6.888003 7.781191 38 H 6.926347 5.151302 7.762803 6.223357 7.459312 39 H 8.772873 6.957412 9.651414 8.028825 9.322664 40 H 11.143020 10.193601 12.371244 11.519816 12.545817 41 H 11.188290 9.440399 12.115186 10.514609 11.810781 42 H 9.238864 8.418578 10.348218 9.620586 10.523007 43 H 2.934094 4.300165 4.263565 5.301778 5.288125 44 H 9.792646 8.146994 10.498738 8.976939 10.127230 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238701 3.322203 0.000000 34 H 9.841013 2.599024 1.779351 0.000000 35 H 8.278142 3.058740 4.261117 4.720134 0.000000 36 H 10.008266 2.496808 4.737950 4.537816 1.776506 37 H 9.099706 2.478569 4.893222 4.857087 1.774729 38 H 8.624283 4.034606 2.557304 3.475647 3.466687 39 H 10.472441 4.285709 4.507765 4.622783 3.501485 40 H 13.904331 4.514569 6.141127 4.681949 6.487692 41 H 12.955644 5.777862 6.575291 6.168813 5.545195 42 H 11.801553 4.751546 3.639207 2.544055 6.733987 43 H 6.629022 5.160644 4.661186 5.263394 5.932401 44 H 11.108835 6.907180 4.771608 5.186597 7.116737 45 H 4.584772 6.835426 5.986972 7.042432 6.638850 46 H 4.601056 5.573715 4.243915 5.789913 3.927028 47 H 2.673484 8.952193 7.713039 9.051011 8.152403 48 H 2.675298 8.048721 6.475272 8.136761 6.159127 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114194 4.662200 2.413472 0.000000 40 H 5.007808 6.207911 6.026122 4.947820 0.000000 41 H 4.500217 6.268652 4.752595 2.497633 4.296163 42 H 6.248678 7.041148 4.525512 5.267147 4.289689 43 H 6.833330 5.630710 6.634501 8.310798 9.344191 44 H 7.180130 8.307860 3.719395 4.592600 6.800070 45 H 7.953074 6.665728 7.481912 9.286310 11.196321 46 H 5.601842 5.076253 4.192846 5.928591 9.423366 47 H 9.703384 8.498847 8.809607 10.713119 13.283100 48 H 7.904861 7.330841 6.277406 7.993182 11.847304 41 42 43 44 45 41 H 0.000000 42 H 6.055515 0.000000 43 H 10.456075 7.579689 0.000000 44 H 5.570304 4.163439 9.350212 0.000000 45 H 11.633144 9.333745 2.299864 10.316044 0.000000 46 H 8.415282 7.800418 4.763207 7.314336 4.292755 47 H 13.169181 11.201616 4.722873 11.469431 2.457479 48 H 10.449416 9.982997 6.317884 8.884021 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408524119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986814557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2247 2091. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000160 -0.000001827 -0.000001179 2 9 0.000000066 -0.000001267 -0.000000419 3 9 -0.000000056 0.000000940 -0.000000273 4 8 -0.000000038 0.000000923 0.000000293 5 7 -0.000000124 -0.000000564 0.000001424 6 7 -0.000000069 -0.000000299 -0.000000796 7 7 -0.000000044 0.000000186 0.000002136 8 7 0.000000096 -0.000000314 0.000002917 9 7 -0.000000139 0.000001239 0.000000322 10 6 -0.000000029 0.000000086 -0.000000021 11 6 0.000000018 -0.000000204 -0.000000989 12 6 0.000000003 -0.000000727 0.000000689 13 6 -0.000000043 0.000000322 -0.000000059 14 6 -0.000000041 0.000000610 -0.000001715 15 6 0.000000115 -0.000000627 -0.000000982 16 6 0.000000042 -0.000000343 -0.000000296 17 6 -0.000000073 0.000001203 0.000000066 18 6 0.000000012 -0.000000803 -0.000000764 19 6 0.000000005 -0.000000136 -0.000000340 20 6 -0.000000092 0.000001405 -0.000000013 21 6 0.000000097 -0.000001046 0.000002029 22 6 0.000000100 -0.000001656 -0.000000896 23 6 -0.000000068 0.000000742 -0.000000163 24 6 0.000000086 -0.000000382 -0.000000520 25 6 0.000000098 0.000000273 0.000002750 26 6 0.000000137 -0.000000826 -0.000000675 27 6 -0.000000031 0.000000535 -0.000000234 28 6 -0.000000003 -0.000000408 -0.000000514 29 6 0.000000009 0.000000913 0.000000103 30 6 0.000000015 0.000000461 -0.000000094 31 6 -0.000000112 0.000000785 0.000000222 32 1 0.000000068 -0.000000766 -0.000001261 33 1 0.000000058 -0.000000797 0.000000856 34 1 0.000000089 -0.000001399 0.000000434 35 1 -0.000000084 0.000001156 -0.000001452 36 1 -0.000000059 0.000000920 -0.000001752 37 1 -0.000000022 0.000000384 -0.000002403 38 1 -0.000000058 0.000000945 0.000000959 39 1 -0.000000121 0.000001743 0.000000207 40 1 0.000000053 -0.000000723 -0.000000502 41 1 -0.000000155 0.000002147 0.000000108 42 1 0.000000086 -0.000001566 0.000001733 43 1 0.000000171 -0.000002257 -0.000001014 44 1 -0.000000060 0.000000850 0.000003337 45 1 0.000000112 -0.000001549 -0.000001009 46 1 -0.000000087 0.000000912 -0.000000039 47 1 0.000000048 -0.000000836 -0.000000594 48 1 -0.000000134 0.000001639 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000802 RMS 0.000000125 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 19 45 DE= 2.77D-11 DEPred=-5.18D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 8.98D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00098 0.00279 0.00337 0.00462 0.00610 Eigenvalues --- 0.00807 0.01059 0.01270 0.01506 0.01578 Eigenvalues --- 0.01820 0.01866 0.01975 0.02094 0.02107 Eigenvalues --- 0.02151 0.02161 0.02175 0.02190 0.02201 Eigenvalues --- 0.02212 0.02219 0.02230 0.02238 0.02264 Eigenvalues --- 0.02275 0.02288 0.02301 0.02322 0.02491 Eigenvalues --- 0.02523 0.02776 0.03009 0.03426 0.03918 Eigenvalues --- 0.04920 0.05085 0.05196 0.05574 0.05633 Eigenvalues --- 0.05703 0.05885 0.06422 0.06427 0.06902 Eigenvalues --- 0.08147 0.08226 0.08375 0.09393 0.12542 Eigenvalues --- 0.13977 0.14683 0.15222 0.15938 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16021 Eigenvalues --- 0.16060 0.16081 0.16113 0.16399 0.17167 Eigenvalues --- 0.17693 0.18779 0.21333 0.21944 0.22178 Eigenvalues --- 0.22783 0.22815 0.23061 0.23947 0.24087 Eigenvalues --- 0.24258 0.24646 0.24900 0.24982 0.25167 Eigenvalues --- 0.25416 0.25778 0.26131 0.26984 0.27695 Eigenvalues --- 0.28661 0.29509 0.29732 0.31274 0.31447 Eigenvalues --- 0.32351 0.32646 0.33728 0.33903 0.34516 Eigenvalues --- 0.34577 0.34698 0.34833 0.34961 0.35004 Eigenvalues --- 0.35474 0.35498 0.35516 0.35623 0.35666 Eigenvalues --- 0.35782 0.35826 0.35999 0.36107 0.36322 Eigenvalues --- 0.36713 0.40497 0.41072 0.42005 0.42629 Eigenvalues --- 0.42958 0.43464 0.44295 0.45773 0.46468 Eigenvalues --- 0.46691 0.46865 0.47452 0.47770 0.47808 Eigenvalues --- 0.48019 0.49150 0.50004 0.50572 0.52009 Eigenvalues --- 0.52871 0.53414 0.54768 0.56088 0.61167 Eigenvalues --- 0.62764 0.65102 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.21084953D-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: 0.71725 0.28275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 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3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 0.00000 -0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.994270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716877 2.594896 2 9 0 -3.549022 -0.961867 1.776662 3 9 0 -6.994107 -0.947351 -1.385879 4 8 0 -0.814744 0.224923 -1.275971 5 7 0 -2.101892 2.015403 0.698690 6 7 0 1.550924 -1.060929 0.252292 7 7 0 -1.836186 2.723537 -0.423179 8 7 0 -3.642075 3.569140 0.631611 9 7 0 8.616230 1.014785 -1.665550 10 6 0 -1.510493 -0.227563 -0.142383 11 6 0 -0.881042 -1.589892 0.279221 12 6 0 -1.350824 0.812431 0.994249 13 6 0 -2.997670 -0.432032 -0.467445 14 6 0 -0.814506 -2.562932 -0.902286 15 6 0 0.484309 -1.420844 0.894334 16 6 0 -3.942822 -0.785170 0.493552 17 6 0 -3.470366 -0.263545 -1.768790 18 6 0 2.651572 -0.990980 1.079624 19 6 0 -5.287144 -0.963892 0.218977 20 6 0 -4.810630 -0.433419 -2.097509 21 6 0 -3.185532 2.525991 1.302951 22 6 0 2.407046 -1.309687 2.386694 23 6 0 -5.697940 -0.780524 -1.092154 24 6 0 3.945291 -0.575429 0.504095 25 6 0 -2.786439 3.642801 -0.416286 26 6 0 5.143785 -0.717349 1.213521 27 6 0 3.977996 -0.023390 -0.781867 28 6 0 6.346640 -0.308174 0.660817 29 6 0 5.176095 0.387202 -1.344907 30 6 0 6.366431 0.247990 -0.623230 31 6 0 7.610777 0.671998 -1.200511 32 1 0 -1.537716 -2.008210 1.047578 33 1 0 -0.294326 1.072305 1.085261 34 1 0 -1.710216 0.424349 1.946364 35 1 0 -0.148937 -2.172590 -1.672746 36 1 0 -1.807675 -2.710422 -1.333192 37 1 0 -0.435152 -3.531230 -0.567378 38 1 0 -0.997085 1.175208 -1.371435 39 1 0 -2.754319 0.001171 -2.537044 40 1 0 -5.985206 -1.234247 1.000757 41 1 0 -5.166135 -0.300271 -3.111885 42 1 0 -3.593483 2.113627 2.214424 43 1 0 3.090654 -1.315297 3.222508 44 1 0 -2.856882 4.391247 -1.192054 45 1 0 5.146230 -1.162902 2.202324 46 1 0 3.049890 0.079693 -1.331663 47 1 0 7.271337 -0.422521 1.214924 48 1 0 5.194704 0.816553 -2.340210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066722 3.481428 6.087455 2.960043 0.000000 6 N 2.560455 5.323810 8.701383 3.096027 4.796472 7 N 5.960376 4.621180 6.403621 2.830843 1.353012 8 N 7.148889 4.674379 5.975373 4.776658 2.188781 9 N 9.351762 12.796457 15.735654 9.472007 11.021297 10 C 3.851076 2.894397 5.668722 1.404931 2.467398 11 C 2.836571 3.123277 6.368280 2.390935 3.829436 12 C 3.658199 2.931275 6.372479 2.405504 1.448654 13 C 5.009063 2.370808 4.132867 2.418775 2.855211 14 C 3.924390 4.149428 6.405579 2.812788 5.018131 15 C 1.746809 4.154145 7.832642 3.017667 4.305172 16 C 5.227570 1.353762 3.587325 3.733145 3.357725 17 C 6.243755 3.614425 3.609843 2.744777 3.626952 18 C 2.535818 6.239717 9.955890 4.363782 5.637275 19 C 6.533477 2.333978 2.342982 4.863179 4.387727 20 C 7.389969 4.108542 2.353320 4.132245 4.599209 21 C 5.931040 3.538598 5.813704 4.191228 1.341681 22 C 1.716823 5.997321 10.136335 5.113714 5.851162 23 C 7.488400 3.588989 1.339461 4.989019 4.894475 24 C 3.983695 7.611405 11.107690 5.144622 6.581694 25 C 7.093359 5.156890 6.301911 4.038383 2.088110 26 C 4.710920 8.714459 12.415241 6.526064 7.760980 27 C 4.967476 8.005173 11.027492 4.824536 6.581319 28 C 6.084590 9.979807 13.511960 7.437792 8.762313 29 C 6.286457 9.364392 12.243224 5.993433 7.732814 30 C 6.762839 10.273239 13.435567 7.210817 8.751212 31 C 8.194579 11.665083 14.695553 8.437711 9.987373 32 H 2.779036 2.381544 6.067895 3.302794 4.077926 33 H 3.339741 3.899863 7.421093 2.562091 2.075130 34 H 3.327043 2.309026 6.395695 3.350386 2.059502 35 H 4.385498 4.992479 6.959875 2.519682 5.193942 36 H 4.792729 3.970003 5.478163 3.099264 5.152526 37 H 3.834291 4.668226 7.096920 3.841208 5.928414 38 H 5.211154 4.581482 6.361583 0.972319 2.492377 39 H 6.448610 4.490774 4.494517 2.324289 3.866881 40 H 6.940289 2.571228 2.606957 5.834925 5.072632 41 H 8.342750 5.191402 2.596015 4.751948 5.410399 42 H 5.805426 3.106811 5.822029 4.844735 2.128836 43 H 2.454234 6.804460 11.093919 6.153107 6.665265 44 H 8.042142 6.160208 6.756836 4.640650 3.128827 45 H 4.446122 8.707985 12.661337 7.039730 8.055917 46 H 4.891283 7.368321 10.096516 3.867762 5.866017 47 H 6.788084 10.848345 14.510083 8.485779 9.698834 48 H 7.106960 9.826706 12.352701 6.131565 7.994527 6 7 8 9 10 6 N 0.000000 7 N 5.123568 0.000000 8 N 6.967686 2.255850 0.000000 9 N 7.609550 10.663785 12.730582 0.000000 10 C 3.197270 2.982266 4.422404 10.315715 0.000000 11 C 2.488972 4.473403 5.862004 10.038159 1.558814 12 C 3.532721 2.428374 3.602885 10.317831 1.548875 13 C 4.647928 3.362829 4.199114 11.764837 1.535959 14 C 3.030565 5.405565 6.924616 10.115404 2.552607 15 C 1.295926 4.929141 6.480433 8.866421 2.545179 16 C 5.505951 4.193964 4.366867 12.869784 2.575183 17 C 5.471192 3.661130 4.525581 12.154447 2.547076 18 C 1.378694 6.016313 7.784947 6.865582 4.404417 19 C 6.838837 5.091032 4.839927 14.169347 3.864693 20 C 6.810631 4.649416 4.983382 13.511641 3.841328 21 C 6.033564 2.199837 1.321850 12.262843 3.532252 22 C 2.313114 6.493635 7.967128 7.770315 4.786892 23 C 7.377817 5.257291 5.110530 14.437706 4.329266 24 C 2.456036 6.720751 8.646493 5.390158 5.504955 25 C 6.433101 1.322148 1.354853 11.768092 4.084456 26 C 3.735058 7.952262 9.793056 4.831895 6.808655 27 C 2.834898 6.440417 8.542229 4.834451 5.529388 28 C 4.871594 8.793461 10.714889 3.509022 7.898491 29 C 4.217819 7.448498 9.580787 3.511581 6.821617 30 C 5.066450 8.570372 10.619551 2.595381 7.905902 31 C 6.468036 9.698359 11.763366 1.159612 9.226397 32 H 3.327088 4.964035 5.975633 10.936277 2.141834 33 H 2.940998 2.716485 4.200881 9.325678 2.162367 34 H 3.963705 3.304068 3.917954 10.955821 2.197212 35 H 2.798409 5.327316 7.104896 9.326712 2.824709 36 H 4.063837 5.509705 6.830693 11.074540 2.769645 37 H 3.273950 6.411381 7.882714 10.188216 3.500171 38 H 3.758875 2.000151 4.091341 9.619151 1.934404 39 H 5.238660 3.566885 4.853750 11.448855 2.708103 40 H 7.575189 5.908131 5.357150 15.012303 4.726864 41 H 7.550839 5.240336 5.595433 13.920303 4.710302 42 H 6.355524 3.227542 2.150854 12.858411 3.921040 43 H 3.355243 7.340093 8.712067 7.736561 5.803121 44 H 7.158289 2.101011 2.148986 11.969001 4.924223 45 H 4.091363 8.411409 10.104140 5.634152 7.119302 46 H 2.461063 5.629297 7.798274 5.654203 4.722910 47 H 5.835867 9.773844 11.635126 3.488799 8.888241 48 H 4.850066 7.532929 9.720963 3.493036 7.133042 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908652 3.081563 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173013 3.085690 1.393390 3.859426 4.490457 17 C 3.557829 3.644800 1.394750 3.618232 4.906223 18 C 3.671335 4.390758 5.883858 4.291002 2.217238 19 C 4.450757 4.387594 2.448620 4.880435 5.828772 20 C 4.735815 4.804307 2.438019 4.683203 6.161373 21 C 4.826923 2.529375 3.452462 6.031747 5.404832 22 C 3.915543 4.534742 6.174735 4.771416 2.436475 23 C 5.073288 5.078188 2.793414 5.202015 6.525055 24 C 4.936922 5.496840 7.012073 5.346377 3.584050 25 C 5.612072 3.472980 4.080625 6.529613 6.168957 26 C 6.158959 6.675946 8.318073 6.586656 4.723081 27 C 5.214411 5.678865 6.994695 5.425112 4.119269 28 C 7.350361 7.785749 9.412993 7.668718 5.971557 29 C 6.575378 6.946449 8.261448 6.692272 5.504188 30 C 7.531141 7.905116 9.390052 7.716541 6.299791 31 C 8.911607 9.227512 10.690903 9.029900 7.717182 32 H 1.093884 2.827329 2.628897 2.152375 2.111177 33 H 2.842751 1.091791 3.461502 4.175630 2.618878 34 H 2.743002 1.089171 2.866601 4.223856 3.054087 35 H 2.164646 4.179444 3.549306 1.090393 2.748823 36 H 2.171201 4.246903 2.712317 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726855 38 H 3.222407 2.419338 2.720800 3.771886 3.750696 39 H 3.737914 3.885610 2.128409 3.606928 4.928001 40 H 5.167164 5.066204 3.424111 5.667726 6.473080 41 H 5.614691 5.714459 3.422377 5.379465 7.016623 42 H 4.981807 2.865564 3.745370 6.269514 5.555494 43 H 4.951031 5.405470 7.173814 5.815565 3.496365 44 H 6.468587 4.456013 4.879436 7.253680 7.021181 45 H 6.341029 6.897325 8.601450 6.865061 4.848801 46 H 4.564503 5.031208 6.130393 4.701211 3.713338 47 H 8.288520 8.712948 10.405910 8.628139 6.867545 48 H 7.040390 7.345922 8.495952 7.042666 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623585 6.791226 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390403 8.129545 2.423753 0.000000 21 C 3.491762 4.159114 6.818412 4.215572 4.791887 22 C 6.646799 7.273681 1.367406 8.001195 8.542293 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890909 7.762426 1.475678 9.245001 9.135353 25 C 4.666043 4.190056 7.299427 5.280029 4.851746 26 C 9.115338 9.127087 2.510762 10.481134 10.494471 27 C 8.058930 7.517299 2.482091 9.366378 8.896009 28 C 10.301870 10.113288 3.780893 11.660622 11.493856 29 C 9.375982 8.681269 3.761775 10.665390 10.048607 30 C 10.420908 9.916479 4.270238 11.746649 11.294446 31 C 11.767703 11.135075 5.705981 13.078510 12.502716 32 H 2.754507 3.835482 4.311139 3.979370 4.804530 33 H 4.136649 4.474074 3.596594 5.461206 5.726625 34 H 2.925429 4.168176 4.666861 4.207789 5.167325 35 H 4.583813 3.832175 4.100561 5.607204 4.993648 36 H 3.406235 2.990233 5.353788 4.191216 3.845343 37 H 4.579320 4.618840 4.323581 5.545395 5.575172 38 H 3.999828 2.888774 4.900281 5.050719 4.202141 39 H 3.348937 1.083056 6.579385 3.865514 2.147202 40 H 2.151803 3.864851 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897324 3.398482 1.083084 42 H 3.389169 4.640270 7.065909 4.039978 5.153801 43 H 7.562938 8.310609 2.211318 8.906861 9.566117 44 H 5.551201 4.730336 8.029443 6.047702 5.283407 45 H 9.255995 9.530179 2.741045 10.622078 10.870132 46 H 7.278559 6.543900 2.668202 8.543985 7.914391 47 H 11.243187 11.149529 4.656573 12.609537 12.527819 48 H 9.700006 8.750804 4.629251 10.935655 10.086032 21 22 23 24 25 21 C 0.000000 22 C 6.867595 0.000000 23 C 4.793929 8.835904 0.000000 24 C 7.817008 2.539589 9.776604 0.000000 25 C 2.088616 7.704293 5.338487 7.997297 0.000000 26 C 8.938947 3.035940 11.084364 1.399933 9.195414 27 C 7.884285 3.763272 9.710471 1.399827 7.702739 28 C 9.965296 4.416115 12.180637 2.421252 10.009170 29 C 9.027867 4.946909 10.939474 2.420815 8.652353 30 C 10.006971 5.211787 12.117210 2.794780 9.764354 31 C 11.236765 6.623739 13.388185 4.230548 10.841715 32 H 4.831096 4.224016 4.836645 5.693119 5.969601 33 H 3.243403 3.829494 6.113359 4.585536 3.882360 34 H 2.647156 4.489167 5.156186 5.921525 4.135070 35 H 6.336588 4.874086 5.750336 4.904312 6.507987 36 H 6.022272 5.793400 4.349340 6.405501 6.493238 37 H 6.910329 4.662605 5.961435 5.391948 7.551034 38 H 3.710290 5.646799 5.099109 5.568611 3.194232 39 H 4.615866 7.252671 3.371002 7.380093 4.214276 40 H 4.697752 8.506257 2.160709 9.964712 6.002143 41 H 5.603688 9.413096 2.143075 9.806585 5.336388 42 H 1.080393 6.910507 4.872198 8.184703 3.148067 43 H 7.604651 1.079786 9.805186 2.944076 8.506691 44 H 3.132450 8.545000 5.901593 8.591528 1.080254 45 H 9.156149 2.749302 11.340009 2.161333 9.637382 46 H 7.197642 4.021169 8.793285 2.144979 6.899014 47 H 10.864970 5.081479 13.177743 3.404590 10.970257 48 H 9.296406 5.885198 11.079620 3.404221 8.682615 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807078 6.140802 8.074823 7.519125 8.387942 33 H 5.726462 4.789514 6.796198 6.024997 6.925613 34 H 6.986978 6.324513 8.191590 7.632504 8.477390 35 H 6.201707 4.737542 7.149412 5.917431 7.029276 36 H 7.666869 6.402975 8.731536 7.639925 8.721941 37 H 6.497235 5.641526 7.608499 6.888016 7.781205 38 H 6.926331 5.151277 7.762781 6.223328 7.459284 39 H 8.772859 6.957392 9.651397 8.028803 9.322644 40 H 11.143019 10.193591 12.371240 11.519804 12.545808 41 H 11.188277 9.440380 12.115169 10.514588 11.810761 42 H 9.238835 8.418544 10.348181 9.620544 10.522964 43 H 2.934096 4.300165 4.263567 5.301778 5.288126 44 H 9.792610 8.146952 10.498690 8.976885 10.127174 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405646 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238668 3.322200 0.000000 34 H 9.840988 2.599023 1.779350 0.000000 35 H 8.278155 3.058740 4.261114 4.720132 0.000000 36 H 10.008277 2.496807 4.737950 4.537816 1.776506 37 H 9.099722 2.478572 4.893219 4.857087 1.774729 38 H 8.624252 4.034607 2.557306 3.475648 3.466684 39 H 10.472418 4.285703 4.507770 4.622789 3.501465 40 H 13.904319 4.514574 6.141127 4.681949 6.487692 41 H 12.955622 5.777856 6.575297 6.168819 5.545176 42 H 11.801504 4.751553 3.639202 2.544054 6.733992 43 H 6.629023 5.160645 4.661176 5.263390 5.932405 44 H 11.108770 6.907185 4.771607 5.186597 7.116740 45 H 4.584772 6.835430 5.986955 7.042423 6.638858 46 H 4.601056 5.573711 4.243887 5.789892 3.927036 47 H 2.673484 8.952196 7.713013 9.050993 8.152414 48 H 2.675298 8.048718 6.475239 8.136735 6.159138 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807581 0.000000 39 H 3.114182 4.662186 2.413478 0.000000 40 H 5.007811 6.207921 6.026119 4.947820 0.000000 41 H 4.500203 6.268638 4.752597 2.497632 4.296163 42 H 6.248691 7.041157 4.525516 5.267174 4.289707 43 H 6.833331 5.630711 6.634497 8.310791 9.344195 44 H 7.180144 8.307867 3.719399 4.592634 6.800074 45 H 7.953080 6.665737 7.481900 9.286299 11.196326 46 H 5.601847 5.076260 4.192820 5.928570 9.423353 47 H 9.703393 8.498861 8.809585 10.713102 13.283098 48 H 7.904869 7.330855 6.277373 7.993157 11.847288 41 42 43 44 45 41 H 0.000000 42 H 6.055552 0.000000 43 H 10.456069 7.579673 0.000000 44 H 5.570345 4.163439 9.350198 0.000000 45 H 11.633135 9.333721 2.299867 10.316015 0.000000 46 H 8.415262 7.800386 4.763207 7.314297 4.292755 47 H 13.169166 11.201578 4.722875 11.469382 2.457479 48 H 10.449390 9.982951 6.317883 8.883960 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832991 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412302904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990593639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000048 -0.000001882 -0.000001281 2 9 0.000000093 -0.000001241 -0.000000604 3 9 -0.000000047 0.000000952 -0.000000204 4 8 -0.000000027 0.000000877 0.000000106 5 7 -0.000000002 -0.000000826 0.000001828 6 7 0.000000055 -0.000000110 -0.000000726 7 7 0.000000427 0.000000461 0.000001854 8 7 0.000000188 -0.000000576 0.000002750 9 7 -0.000000094 0.000001140 0.000000382 10 6 0.000000039 0.000000152 0.000000153 11 6 -0.000000008 -0.000000240 -0.000000955 12 6 0.000000083 -0.000000742 0.000000607 13 6 0.000000045 0.000000334 -0.000000191 14 6 0.000000007 0.000000490 -0.000001827 15 6 0.000000210 -0.000000646 -0.000000791 16 6 -0.000000192 -0.000000501 0.000000094 17 6 -0.000000159 0.000001246 -0.000000077 18 6 -0.000000310 -0.000000867 -0.000000999 19 6 0.000000179 -0.000000187 -0.000000343 20 6 -0.000000268 0.000001462 0.000000058 21 6 -0.000000080 -0.000000714 0.000001879 22 6 0.000000227 -0.000001647 -0.000000753 23 6 0.000000024 0.000000760 -0.000000271 24 6 0.000000156 -0.000000361 -0.000000431 25 6 -0.000000583 0.000000239 0.000003021 26 6 0.000000307 -0.000000831 -0.000000622 27 6 -0.000000096 0.000000653 -0.000000441 28 6 -0.000000084 -0.000000592 -0.000000247 29 6 -0.000000089 0.000000952 0.000000098 30 6 -0.000000023 0.000000484 -0.000000162 31 6 -0.000000055 0.000000882 0.000000098 32 1 0.000000048 -0.000000735 -0.000001272 33 1 0.000000063 -0.000000747 0.000000844 34 1 0.000000073 -0.000001416 0.000000470 35 1 -0.000000080 0.000001172 -0.000001439 36 1 -0.000000050 0.000000929 -0.000001744 37 1 -0.000000060 0.000000408 -0.000002370 38 1 -0.000000111 0.000000956 0.000001011 39 1 -0.000000052 0.000001826 0.000000228 40 1 0.000000057 -0.000000755 -0.000000505 41 1 -0.000000157 0.000002183 0.000000102 42 1 0.000000105 -0.000001537 0.000001694 43 1 0.000000210 -0.000002298 -0.000001020 44 1 -0.000000011 0.000000751 0.000003312 45 1 0.000000093 -0.000001575 -0.000001041 46 1 -0.000000038 0.000000933 -0.000000007 47 1 0.000000079 -0.000000879 -0.000000596 48 1 -0.000000144 0.000001659 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000082 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 19 46 DE= 7.28D-12 DEPred=-1.99D-11 R=-3.65D-01 Trust test=-3.65D-01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00171 0.00278 0.00323 0.00445 0.00601 Eigenvalues --- 0.00797 0.01055 0.01269 0.01506 0.01599 Eigenvalues --- 0.01766 0.01834 0.01972 0.02081 0.02104 Eigenvalues --- 0.02151 0.02163 0.02181 0.02194 0.02210 Eigenvalues --- 0.02215 0.02222 0.02225 0.02238 0.02267 Eigenvalues --- 0.02275 0.02287 0.02298 0.02322 0.02498 Eigenvalues --- 0.02526 0.02814 0.03001 0.03422 0.03894 Eigenvalues --- 0.04917 0.05089 0.05131 0.05582 0.05633 Eigenvalues --- 0.05701 0.05824 0.06422 0.06507 0.06763 Eigenvalues --- 0.08149 0.08231 0.08382 0.09385 0.12525 Eigenvalues --- 0.14167 0.14864 0.15190 0.15960 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16022 Eigenvalues --- 0.16050 0.16112 0.16139 0.16361 0.17186 Eigenvalues --- 0.17712 0.19142 0.21068 0.21934 0.22313 Eigenvalues --- 0.22759 0.23001 0.23136 0.23917 0.24136 Eigenvalues --- 0.24243 0.24654 0.24849 0.24975 0.25041 Eigenvalues --- 0.25283 0.25460 0.25930 0.26848 0.27706 Eigenvalues --- 0.28913 0.29460 0.29876 0.31144 0.31450 Eigenvalues --- 0.32077 0.32659 0.33522 0.34001 0.34516 Eigenvalues --- 0.34585 0.34686 0.34835 0.34959 0.35087 Eigenvalues --- 0.35476 0.35494 0.35514 0.35625 0.35670 Eigenvalues --- 0.35788 0.35808 0.36001 0.36088 0.36300 Eigenvalues --- 0.36692 0.40463 0.41328 0.42020 0.42713 Eigenvalues --- 0.43037 0.43511 0.44460 0.45795 0.46460 Eigenvalues --- 0.46690 0.46890 0.47471 0.47768 0.47812 Eigenvalues --- 0.48019 0.49454 0.50139 0.50565 0.51996 Eigenvalues --- 0.52988 0.53450 0.54750 0.55933 0.60941 Eigenvalues --- 0.62740 0.65153 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.41737346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70861899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 -0.00000 0.00000 0.00000 0.00000 1.36992 D8 3.03582 -0.00000 0.00000 -0.00001 -0.00001 3.03580 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 -0.00000 0.00000 -0.00001 -0.00001 -1.03238 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0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.465581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716856 2.594899 2 9 0 -3.549014 -0.961889 1.776659 3 9 0 -6.994106 -0.947356 -1.385875 4 8 0 -0.814745 0.224939 -1.275966 5 7 0 -2.101911 2.015405 0.698694 6 7 0 1.550930 -1.060914 0.252294 7 7 0 -1.836202 2.723546 -0.423170 8 7 0 -3.642124 3.569113 0.631594 9 7 0 8.616252 1.014734 -1.665558 10 6 0 -1.510493 -0.227553 -0.142380 11 6 0 -0.881035 -1.589880 0.279223 12 6 0 -1.350834 0.812440 0.994254 13 6 0 -2.997669 -0.432029 -0.467444 14 6 0 -0.814494 -2.562918 -0.902286 15 6 0 0.484315 -1.420827 0.894337 16 6 0 -3.942818 -0.785183 0.493551 17 6 0 -3.470368 -0.263527 -1.768786 18 6 0 2.651578 -0.990966 1.079626 19 6 0 -5.287138 -0.963909 0.218977 20 6 0 -4.810633 -0.433404 -2.097504 21 6 0 -3.185571 2.525972 1.302939 22 6 0 2.407052 -1.309668 2.386697 23 6 0 -5.697938 -0.780526 -1.092152 24 6 0 3.945300 -0.575425 0.504095 25 6 0 -2.786474 3.642791 -0.416290 26 6 0 5.143793 -0.717357 1.213520 27 6 0 3.978008 -0.023388 -0.781868 28 6 0 6.346652 -0.308195 0.660814 29 6 0 5.176111 0.387192 -1.344910 30 6 0 6.366446 0.247967 -0.623234 31 6 0 7.610796 0.671960 -1.200518 32 1 0 -1.537708 -2.008202 1.047578 33 1 0 -0.294338 1.072323 1.085269 34 1 0 -1.710225 0.424354 1.946368 35 1 0 -0.148923 -2.172575 -1.672743 36 1 0 -1.807662 -2.710409 -1.333195 37 1 0 -0.435141 -3.531216 -0.567377 38 1 0 -0.997088 1.175225 -1.371424 39 1 0 -2.754324 0.001202 -2.537037 40 1 0 -5.985198 -1.234276 1.000755 41 1 0 -5.166141 -0.300244 -3.111878 42 1 0 -3.593527 2.113601 2.214406 43 1 0 3.090660 -1.315279 3.222511 44 1 0 -2.856920 4.391236 -1.192059 45 1 0 5.146235 -1.162909 2.202323 46 1 0 3.049902 0.079703 -1.331662 47 1 0 7.271348 -0.422552 1.214919 48 1 0 5.194722 0.816541 -2.340214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605397 4.266533 6.290536 0.000000 5 N 5.066722 3.481436 6.087442 2.960042 0.000000 6 N 2.560455 5.323807 8.701386 3.096033 4.796484 7 N 5.960374 4.621191 6.403616 2.830843 1.353013 8 N 7.148892 4.674379 5.975321 4.776647 2.188782 9 N 9.351761 12.796468 15.735670 9.472026 11.021346 10 C 3.851075 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123267 6.368282 2.390936 3.829435 12 C 3.658198 2.931279 6.372473 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855205 14 C 3.924391 4.149415 6.405584 2.812790 5.018130 15 C 1.746808 4.154137 7.832644 3.017668 4.305175 16 C 5.227566 1.353762 3.587325 3.733146 3.357725 17 C 6.243758 3.614425 3.609843 2.744778 3.626936 18 C 2.535818 6.239715 9.955893 4.363787 5.637290 19 C 6.533474 2.333978 2.342982 4.863180 4.387723 20 C 7.389972 4.108542 2.353320 4.132246 4.599191 21 C 5.931043 3.538598 5.813662 4.191219 1.341681 22 C 1.716823 5.997317 10.136337 5.113717 5.851172 23 C 7.488399 3.588989 1.339461 4.989020 4.894463 24 C 3.983695 7.611407 11.107697 5.144632 6.581720 25 C 7.093358 5.156895 6.301881 4.038375 2.088110 26 C 4.710919 8.714460 12.415246 6.526075 7.761010 27 C 4.967477 8.005179 11.027503 4.824550 6.581349 28 C 6.084588 9.979811 13.511968 7.437806 8.762349 29 C 6.286458 9.364401 12.243237 5.993449 7.732852 30 C 6.762838 10.273246 13.435578 7.210833 8.751252 31 C 8.194579 11.665093 14.695567 8.437728 9.987418 32 H 2.779036 2.381530 6.067897 3.302795 4.077924 33 H 3.339742 3.899866 7.421087 2.562092 2.075130 34 H 3.327042 2.309029 6.395688 3.350386 2.059503 35 H 4.385497 4.992470 6.959884 2.519688 5.193944 36 H 4.792731 3.969990 5.478169 3.099262 5.152521 37 H 3.834294 4.668207 7.096922 3.841211 5.928412 38 H 5.211149 4.581485 6.361586 0.972319 2.492374 39 H 6.448615 4.490774 4.494517 2.324290 3.866861 40 H 6.940284 2.571228 2.606956 5.834925 5.072631 41 H 8.342755 5.191402 2.596015 4.751950 5.410378 42 H 5.805433 3.106805 5.821977 4.844726 2.128836 43 H 2.454235 6.804457 11.093921 6.153110 6.665276 44 H 8.042141 6.160213 6.756807 4.640641 3.128827 45 H 4.446119 8.707982 12.661339 7.039738 8.055942 46 H 4.891284 7.368329 10.096529 3.867777 5.866044 47 H 6.788082 10.848349 14.510091 8.485792 9.698872 48 H 7.106961 9.826717 12.352717 6.131584 7.994567 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609551 10.663835 12.730654 0.000000 10 C 3.197275 2.982267 4.422393 10.315732 0.000000 11 C 2.488972 4.473404 5.861995 10.038160 1.558814 12 C 3.532732 2.428374 3.602884 10.317865 1.548875 13 C 4.647932 3.362829 4.199088 11.764853 1.535959 14 C 3.030561 5.405567 6.924600 10.115392 2.552608 15 C 1.295926 4.929143 6.480434 8.866422 2.545181 16 C 5.505951 4.193970 4.366848 12.869798 2.575182 17 C 5.471199 3.661119 4.525534 12.154465 2.547077 18 C 1.378694 6.016325 7.784969 6.865582 4.404422 19 C 6.838837 5.091035 4.839898 14.169361 3.864692 20 C 6.810638 4.649405 4.983325 13.511659 3.841329 21 C 6.033576 2.199837 1.321850 12.262906 3.532242 22 C 2.313115 6.493641 7.967146 7.770315 4.786895 23 C 7.377820 5.257287 5.110483 14.437722 4.329265 24 C 2.456036 6.720774 8.646528 5.390158 5.504964 25 C 6.433111 1.322148 1.354853 11.768158 4.084448 26 C 3.735058 7.952289 9.793100 4.831895 6.808664 27 C 2.834900 6.440446 8.542268 4.834451 5.529401 28 C 4.871594 8.793496 10.714943 3.509022 7.898503 29 C 4.217820 7.448536 9.580838 3.511581 6.821632 30 C 5.066450 8.570412 10.619608 2.595381 7.905916 31 C 6.468036 9.698404 11.763432 1.159612 9.226413 32 H 3.327087 4.964035 5.975622 10.936277 2.141834 33 H 2.941014 2.716481 4.200886 9.325717 2.162367 34 H 3.963715 3.304068 3.917955 10.955852 2.197212 35 H 2.798403 5.327321 7.104886 9.326697 2.824712 36 H 4.063834 5.509703 6.830669 11.074527 2.769643 37 H 3.273947 6.411382 7.882699 10.188198 3.500171 38 H 3.758879 2.000149 4.091332 9.619178 1.934404 39 H 5.238670 3.566867 4.853700 11.448875 2.708104 40 H 7.575188 5.908137 5.357128 15.012316 4.726863 41 H 7.550848 5.240319 5.595367 13.920322 4.710303 42 H 6.355538 3.227543 2.150854 12.858473 3.921029 43 H 3.355244 7.340100 8.712090 7.736560 5.803124 44 H 7.158298 2.101010 2.148986 11.969071 4.924216 45 H 4.091361 8.411431 10.104181 5.634152 7.119309 46 H 2.461066 5.629323 7.798305 5.654204 4.722924 47 H 5.835867 9.773881 11.635185 3.488798 8.888252 48 H 4.850068 7.532969 9.721016 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173009 3.085690 1.393390 3.859419 4.490454 17 C 3.557836 3.644793 1.394750 3.618244 4.906229 18 C 3.671335 4.390771 5.883862 4.290998 2.217237 19 C 4.450754 4.387591 2.448620 4.880432 5.828770 20 C 4.735821 4.804300 2.438019 4.683215 6.161379 21 C 4.826916 2.529375 3.452438 6.031735 5.404835 22 C 3.915544 4.534749 6.174737 4.771415 2.436475 23 C 5.073290 5.078183 2.793414 5.202019 6.525057 24 C 4.936922 5.496860 7.012081 5.346370 3.584050 25 C 5.612066 3.472979 4.080610 6.529604 6.168957 26 C 6.158958 6.675968 8.318080 6.586647 4.723080 27 C 5.214413 5.678889 6.994706 5.425107 4.119270 28 C 7.350360 7.785775 9.413003 7.668707 5.971556 29 C 6.575381 6.946476 8.261461 6.692265 5.504190 30 C 7.531142 7.905145 9.390065 7.716531 6.299791 31 C 8.911607 9.227544 10.690917 9.029888 7.717182 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842754 1.091791 3.461501 4.175634 2.618884 34 H 2.743003 1.089171 2.866599 4.223856 3.054090 35 H 2.164646 4.179447 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419335 2.720803 3.771889 3.750695 39 H 3.737923 3.885603 2.128409 3.606947 4.928009 40 H 5.167160 5.066203 3.424111 5.667719 6.473077 41 H 5.614699 5.714450 3.422377 5.379481 7.016631 42 H 4.981798 2.865564 3.745343 6.269500 5.555497 43 H 4.951032 5.405478 7.173817 5.815564 3.496365 44 H 6.468581 4.456012 4.879422 7.253671 7.021181 45 H 6.341025 6.897344 8.601454 6.865050 4.848799 46 H 4.564507 5.031230 6.130405 4.701210 3.713341 47 H 8.288518 8.712975 10.405919 8.628126 6.867543 48 H 7.040393 7.345952 8.495968 7.042660 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791233 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491744 4.159076 6.818433 4.215546 4.791842 22 C 6.646799 7.273686 1.367406 8.001195 8.542299 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762436 1.475678 9.245006 9.135363 25 C 4.666036 4.190021 7.299444 5.280016 4.851707 26 C 9.115342 9.127096 2.510762 10.481137 10.494480 27 C 8.058939 7.517312 2.482092 9.366387 8.896022 28 C 10.301877 10.113300 3.780893 11.660628 11.493867 29 C 9.375994 8.681285 3.761776 10.665402 10.048623 30 C 10.420918 9.916493 4.270238 11.746659 11.294460 31 C 11.767715 11.135091 5.705981 13.078522 12.502732 32 H 2.754501 3.835489 4.311138 3.979367 4.804536 33 H 4.136649 4.474069 3.596612 5.461204 5.726620 34 H 2.925428 4.168171 4.666872 4.207786 5.167318 35 H 4.583812 3.832191 4.100553 5.607204 4.993664 36 H 3.406228 2.990244 5.353784 4.191212 3.845355 37 H 4.579309 4.618851 4.323577 5.545386 5.575183 38 H 3.999832 2.888774 4.900285 5.050723 4.202142 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389143 4.640229 7.065932 4.039941 5.153751 43 H 7.562938 8.310615 2.211319 8.906861 9.566122 44 H 5.551195 4.730302 8.029459 6.047691 5.283368 45 H 9.255996 9.530186 2.741045 10.622078 10.870138 46 H 7.278569 6.543914 2.668203 8.543995 7.914405 47 H 11.243193 11.149541 4.656573 12.609542 12.527830 48 H 9.700020 8.750821 4.629251 10.935669 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793890 8.835906 0.000000 24 C 7.817041 2.539588 9.776610 0.000000 25 C 2.088615 7.704304 5.338459 7.997328 0.000000 26 C 8.938987 3.035940 11.084369 1.399933 9.195451 27 C 7.884321 3.763272 9.710482 1.399827 7.702775 28 C 9.965345 4.416115 12.180645 2.421252 10.009217 29 C 9.027913 4.946909 10.939487 2.420815 8.652400 30 C 10.007022 5.211786 12.117221 2.794780 9.764406 31 C 11.236823 6.623738 13.388198 4.230548 10.841775 32 H 4.831086 4.224016 4.836646 5.693118 5.969594 33 H 3.243409 3.829505 6.113354 4.585561 3.882361 34 H 2.647158 4.489174 5.156180 5.921543 4.135070 35 H 6.336581 4.874081 5.750344 4.904302 6.507982 36 H 6.022252 5.793400 4.349345 6.405495 6.493222 37 H 6.910317 4.662605 5.961436 5.391940 7.551025 38 H 3.710282 5.646799 5.099112 5.568622 3.194224 39 H 4.615827 7.252678 3.371002 7.380105 4.214234 40 H 4.697733 8.506255 2.160709 9.964715 6.002136 41 H 5.603638 9.413103 2.143075 9.806597 5.336340 42 H 1.080393 6.910528 4.872149 8.184738 3.148066 43 H 7.604672 1.079786 9.805189 2.944075 8.506706 44 H 3.132449 8.545010 5.901567 8.591557 1.080254 45 H 9.156185 2.749301 11.340012 2.161333 9.637415 46 H 7.197672 4.021169 8.793297 2.144979 6.899043 47 H 10.865022 5.081478 13.177750 3.404590 10.970308 48 H 9.296453 5.885198 11.079636 3.404221 8.682665 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519126 8.387941 33 H 5.726489 4.789543 6.796230 6.025030 6.925648 34 H 6.986997 6.324534 8.191614 7.632529 8.477416 35 H 6.201695 4.737533 7.149398 5.917420 7.029262 36 H 7.666860 6.402969 8.731525 7.639917 8.721931 37 H 6.497222 5.641520 7.608484 6.888005 7.781191 38 H 6.926343 5.151294 7.762799 6.223350 7.459306 39 H 8.772871 6.957407 9.651411 8.028820 9.322660 40 H 11.143021 10.193599 12.371245 11.519814 12.545816 41 H 11.188288 9.440394 12.115183 10.514604 11.810777 42 H 9.238877 8.418581 10.348231 9.620590 10.523015 43 H 2.934095 4.300165 4.263566 5.301778 5.288125 44 H 9.792647 8.146987 10.498739 8.976932 10.127227 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238705 3.322202 0.000000 34 H 9.841017 2.599021 1.779351 0.000000 35 H 8.278140 3.058740 4.261120 4.720134 0.000000 36 H 10.008264 2.496808 4.737951 4.537815 1.776506 37 H 9.099706 2.478569 4.893224 4.857086 1.774729 38 H 8.624277 4.034606 2.557301 3.475646 3.466690 39 H 10.472435 4.285712 4.507764 4.622783 3.501489 40 H 13.904330 4.514568 6.141126 4.681948 6.487689 41 H 12.955639 5.777864 6.575290 6.168812 5.545197 42 H 11.801562 4.751540 3.639210 2.544057 6.733983 43 H 6.629022 5.160645 4.661187 5.263398 5.932400 44 H 11.108832 6.907178 4.771607 5.186597 7.116735 45 H 4.584772 6.835426 5.986979 7.042440 6.638845 46 H 4.601056 5.573715 4.243913 5.789911 3.927031 47 H 2.673484 8.952193 7.713046 9.051018 8.152398 48 H 2.675298 8.048721 6.475272 8.136761 6.159129 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807584 0.000000 39 H 3.114199 4.662205 2.413475 0.000000 40 H 5.007804 6.207907 6.026124 4.947820 0.000000 41 H 4.500221 6.268654 4.752597 2.497633 4.296163 42 H 6.248668 7.041142 4.525508 5.267134 4.289676 43 H 6.833330 5.630710 6.634496 8.310797 9.344194 44 H 7.180127 8.307858 3.719392 4.592591 6.800070 45 H 7.953070 6.665723 7.481909 9.286308 11.196324 46 H 5.601844 5.076258 4.192837 5.928586 9.423362 47 H 9.703381 8.498843 8.809603 10.713116 13.283102 48 H 7.904862 7.330846 6.277398 7.993175 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055498 0.000000 43 H 10.456076 7.579699 0.000000 44 H 5.570296 4.163438 9.350211 0.000000 45 H 11.633143 9.333761 2.299867 10.316048 0.000000 46 H 8.415277 7.800416 4.763206 7.314325 4.292756 47 H 13.169178 11.201632 4.722875 11.469434 2.457479 48 H 10.449409 9.982998 6.317883 8.884011 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411691551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989981741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 -0.000001793 -0.000001174 2 9 0.000000050 -0.000001305 -0.000000232 3 9 -0.000000089 0.000000929 -0.000000253 4 8 -0.000000058 0.000000769 0.000000345 5 7 0.000000099 -0.000000303 0.000001543 6 7 0.000000055 -0.000000272 -0.000000749 7 7 -0.000000574 0.000000040 0.000002016 8 7 0.000000096 -0.000000300 0.000002754 9 7 -0.000000193 0.000001215 0.000000386 10 6 0.000000006 0.000000015 -0.000000096 11 6 -0.000000047 -0.000000123 -0.000001038 12 6 0.000000116 -0.000000709 0.000000794 13 6 -0.000000090 0.000000260 -0.000000176 14 6 -0.000000061 0.000000671 -0.000001688 15 6 -0.000000073 -0.000000680 -0.000001027 16 6 0.000000152 -0.000000307 -0.000000563 17 6 -0.000000054 0.000001188 0.000000175 18 6 0.000000217 -0.000000645 -0.000000618 19 6 -0.000000101 -0.000000152 -0.000000315 20 6 0.000000006 0.000001427 0.000000000 21 6 0.000000172 -0.000001127 0.000002132 22 6 0.000000161 -0.000001795 -0.000001106 23 6 -0.000000076 0.000000779 -0.000000200 24 6 0.000000005 -0.000000369 -0.000000562 25 6 0.000000294 0.000000418 0.000002761 26 6 -0.000000087 -0.000000899 -0.000000760 27 6 -0.000000065 0.000000497 -0.000000016 28 6 0.000000025 -0.000000498 -0.000000337 29 6 -0.000000253 0.000000934 -0.000000004 30 6 -0.000000147 0.000000398 0.000000023 31 6 0.000000342 0.000000936 -0.000000008 32 1 0.000000123 -0.000000774 -0.000001278 33 1 0.000000046 -0.000000797 0.000000882 34 1 0.000000103 -0.000001365 0.000000446 35 1 -0.000000076 0.000001166 -0.000001472 36 1 -0.000000049 0.000000924 -0.000001745 37 1 -0.000000001 0.000000366 -0.000002415 38 1 -0.000000095 0.000000948 0.000000898 39 1 -0.000000148 0.000001695 0.000000229 40 1 0.000000035 -0.000000713 -0.000000463 41 1 -0.000000159 0.000002130 0.000000122 42 1 0.000000094 -0.000001595 0.000001823 43 1 0.000000149 -0.000002267 -0.000001054 44 1 -0.000000096 0.000000846 0.000003319 45 1 0.000000123 -0.000001550 -0.000001008 46 1 -0.000000042 0.000000920 -0.000000049 47 1 0.000000107 -0.000000819 -0.000000583 48 1 -0.000000091 0.000001686 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000817 RMS 0.000000127 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 19 47 DE= 4.55D-12 DEPred=-1.47D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00135 0.00274 0.00339 0.00471 0.00634 Eigenvalues --- 0.00804 0.01066 0.01264 0.01514 0.01585 Eigenvalues --- 0.01736 0.01845 0.01975 0.02089 0.02105 Eigenvalues --- 0.02151 0.02162 0.02182 0.02193 0.02209 Eigenvalues --- 0.02211 0.02218 0.02231 0.02240 0.02269 Eigenvalues --- 0.02276 0.02287 0.02311 0.02326 0.02491 Eigenvalues --- 0.02528 0.02831 0.03139 0.03443 0.03884 Eigenvalues --- 0.04996 0.05111 0.05261 0.05583 0.05633 Eigenvalues --- 0.05701 0.05834 0.06422 0.06436 0.06958 Eigenvalues --- 0.08148 0.08208 0.08394 0.09385 0.12459 Eigenvalues --- 0.14169 0.14986 0.15182 0.15959 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16022 Eigenvalues --- 0.16042 0.16098 0.16123 0.16408 0.17178 Eigenvalues --- 0.17814 0.19072 0.21006 0.21961 0.22224 Eigenvalues --- 0.22763 0.22942 0.23097 0.23968 0.24115 Eigenvalues --- 0.24305 0.24698 0.24789 0.24989 0.25101 Eigenvalues --- 0.25374 0.25573 0.25922 0.27006 0.27709 Eigenvalues --- 0.28811 0.29514 0.29912 0.31238 0.31487 Eigenvalues --- 0.32603 0.32675 0.33571 0.34017 0.34516 Eigenvalues --- 0.34587 0.34722 0.34833 0.34959 0.35093 Eigenvalues --- 0.35475 0.35498 0.35525 0.35626 0.35679 Eigenvalues --- 0.35797 0.35835 0.36000 0.36097 0.36312 Eigenvalues --- 0.36755 0.40317 0.41365 0.42048 0.42648 Eigenvalues --- 0.43043 0.43478 0.44469 0.45838 0.46515 Eigenvalues --- 0.46724 0.46927 0.47451 0.47786 0.47795 Eigenvalues --- 0.48000 0.49474 0.50254 0.50581 0.52002 Eigenvalues --- 0.52914 0.53446 0.54769 0.55905 0.61041 Eigenvalues --- 0.63014 0.65138 1.28343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.70970403D-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: 0.30984 0.69016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 0.00000 -0.00000 0.00000 -0.00000 2.61947 R35 2.04542 0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 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 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.220976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716872 2.594893 2 9 0 -3.549013 -0.961870 1.776663 3 9 0 -6.994111 -0.947351 -1.385864 4 8 0 -0.814748 0.224927 -1.275978 5 7 0 -2.101898 2.015404 0.698685 6 7 0 1.550926 -1.060921 0.252291 7 7 0 -1.836201 2.723537 -0.423186 8 7 0 -3.642094 3.569129 0.631606 9 7 0 8.616244 1.014767 -1.665541 10 6 0 -1.510493 -0.227559 -0.142387 11 6 0 -0.881039 -1.589887 0.279217 12 6 0 -1.350824 0.812436 0.994243 13 6 0 -2.997671 -0.432031 -0.467445 14 6 0 -0.814500 -2.562927 -0.902291 15 6 0 0.484311 -1.420838 0.894332 16 6 0 -3.942819 -0.785173 0.493555 17 6 0 -3.470372 -0.263540 -1.768788 18 6 0 2.651574 -0.990975 1.079623 19 6 0 -5.287140 -0.963896 0.218985 20 6 0 -4.810637 -0.433415 -2.097502 21 6 0 -3.185542 2.525986 1.302947 22 6 0 2.407047 -1.309682 2.386693 23 6 0 -5.697942 -0.780524 -1.092144 24 6 0 3.945295 -0.575427 0.504096 25 6 0 -2.786462 3.642794 -0.416294 26 6 0 5.143788 -0.717359 1.213522 27 6 0 3.978003 -0.023382 -0.781863 28 6 0 6.346646 -0.308187 0.660819 29 6 0 5.176104 0.387205 -1.344902 30 6 0 6.366440 0.247982 -0.623225 31 6 0 7.610788 0.671984 -1.200504 32 1 0 -1.537712 -2.008207 1.047573 33 1 0 -0.294327 1.072315 1.085252 34 1 0 -1.710211 0.424354 1.946360 35 1 0 -0.148928 -2.172586 -1.672749 36 1 0 -1.807668 -2.710416 -1.333199 37 1 0 -0.435148 -3.531226 -0.567381 38 1 0 -0.997093 1.175211 -1.371441 39 1 0 -2.754328 0.001179 -2.537043 40 1 0 -5.985200 -1.234253 1.000767 41 1 0 -5.166147 -0.300264 -3.111876 42 1 0 -3.593486 2.113623 2.214423 43 1 0 3.090655 -1.315294 3.222508 44 1 0 -2.856912 4.391236 -1.192064 45 1 0 5.146230 -1.162917 2.202322 46 1 0 3.049897 0.079709 -1.331659 47 1 0 7.271342 -0.422544 1.214926 48 1 0 5.194716 0.816560 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605402 4.266533 6.290536 0.000000 5 N 5.066724 3.481427 6.087447 2.960044 0.000000 6 N 2.560455 5.323805 8.701386 3.096034 4.796475 7 N 5.960382 4.621178 6.403609 2.830843 1.353013 8 N 7.148890 4.674374 5.975349 4.776657 2.188781 9 N 9.351761 12.796458 15.735670 9.472022 11.021317 10 C 3.851077 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123273 6.368281 2.390936 3.829436 12 C 3.658201 2.931275 6.372475 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924389 4.149426 6.405586 2.812787 5.018131 15 C 1.746808 4.154138 7.832642 3.017671 4.305173 16 C 5.227564 1.353762 3.587325 3.733146 3.357722 17 C 6.243755 3.614425 3.609843 2.744777 3.626945 18 C 2.535818 6.239710 9.955891 4.363790 5.637280 19 C 6.533470 2.333978 2.342982 4.863179 4.387722 20 C 7.389968 4.108542 2.353320 4.132245 4.599200 21 C 5.931039 3.538595 5.813688 4.191228 1.341681 22 C 1.716823 5.997313 10.136333 5.113721 5.851167 23 C 7.488395 3.588989 1.339461 4.989019 4.894468 24 C 3.983694 7.611400 11.107695 5.144632 6.581704 25 C 7.093363 5.156886 6.301889 4.038382 2.088110 26 C 4.710919 8.714453 12.415245 6.526075 7.760994 27 C 4.967477 8.005172 11.027503 4.824548 6.581328 28 C 6.084588 9.979803 13.511966 7.437805 8.762329 29 C 6.286458 9.364392 12.243238 5.993446 7.732827 30 C 6.762838 10.273237 13.435578 7.210830 8.751227 31 C 8.194579 11.665083 14.695567 8.437725 9.987391 32 H 2.779035 2.381538 6.067892 3.302794 4.077925 33 H 3.339749 3.899864 7.421090 2.562091 2.075130 34 H 3.327040 2.309027 6.395693 3.350386 2.059503 35 H 4.385496 4.992479 6.959888 2.519684 5.193944 36 H 4.792729 3.970005 5.478172 3.099258 5.152524 37 H 3.834291 4.668220 7.096923 3.841209 5.928413 38 H 5.211159 4.581481 6.361580 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866873 40 H 6.940280 2.571228 2.606956 5.834925 5.072628 41 H 8.342751 5.191402 2.596015 4.751949 5.410389 42 H 5.805423 3.106810 5.822016 4.844735 2.128836 43 H 2.454235 6.804451 11.093916 6.153115 6.665271 44 H 8.042147 6.160202 6.756810 4.640648 3.128827 45 H 4.446119 8.707976 12.661336 7.039740 8.055930 46 H 4.891284 7.368322 10.096529 3.867773 5.866022 47 H 6.788082 10.848341 14.510089 8.485792 9.698852 48 H 7.106961 9.826708 12.352718 6.131579 7.994539 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609551 10.663815 12.730613 0.000000 10 C 3.197272 2.982265 4.422401 10.315724 0.000000 11 C 2.488973 4.473403 5.862001 10.038161 1.558814 12 C 3.532722 2.428374 3.602885 10.317841 1.548875 13 C 4.647931 3.362823 4.199104 11.764849 1.535959 14 C 3.030565 5.405564 6.924612 10.115403 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545181 16 C 5.505950 4.193960 4.366857 12.869791 2.575182 17 C 5.471198 3.661119 4.525564 12.154465 2.547077 18 C 1.378694 6.016324 7.784955 6.865582 4.404420 19 C 6.838836 5.091024 4.839912 14.169356 3.864693 20 C 6.810638 4.649403 4.983360 13.511660 3.841328 21 C 6.033565 2.199837 1.321850 12.262865 3.532250 22 C 2.313115 6.493646 7.967135 7.770314 4.786894 23 C 7.377820 5.257280 5.110509 14.437721 4.329266 24 C 2.456036 6.720768 8.646507 5.390158 5.504959 25 C 6.433108 1.322148 1.354853 11.768128 4.084453 26 C 3.735058 7.952284 9.793076 4.831895 6.808660 27 C 2.834900 6.440433 8.542243 4.834452 5.529394 28 C 4.871594 8.793486 10.714913 3.509022 7.898498 29 C 4.217821 7.448519 9.580806 3.511581 6.821624 30 C 5.066451 8.570397 10.619575 2.595381 7.905910 31 C 6.468037 9.698386 11.763394 1.159612 9.226405 32 H 3.327088 4.964033 5.975628 10.936278 2.141834 33 H 2.941000 2.716485 4.200883 9.325687 2.162367 34 H 3.963702 3.304068 3.917954 10.955824 2.197212 35 H 2.798407 5.327318 7.104896 9.326709 2.824711 36 H 4.063837 5.509699 6.830685 11.074537 2.769643 37 H 3.273951 6.411380 7.882710 10.188214 3.500171 38 H 3.758883 2.000151 4.091341 9.619173 1.934404 39 H 5.238669 3.566873 4.853734 11.448877 2.708103 40 H 7.575187 5.908124 5.357136 15.012310 4.726863 41 H 7.550847 5.240321 5.595408 13.920326 4.710303 42 H 6.355523 3.227542 2.150854 12.858426 3.921039 43 H 3.355244 7.340106 8.712076 7.736559 5.803124 44 H 7.158298 2.101011 2.148986 11.969045 4.924219 45 H 4.091361 8.411430 10.104160 5.634152 7.119306 46 H 2.461066 5.629308 7.798283 5.654204 4.722916 47 H 5.835867 9.773872 11.635154 3.488798 8.888247 48 H 4.850068 7.532948 9.720982 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859427 4.490454 17 C 3.557832 3.644797 1.394750 3.618239 4.906227 18 C 3.671335 4.390760 5.883860 4.291001 2.217238 19 C 4.450756 4.387592 2.448620 4.880438 5.828769 20 C 4.735818 4.804304 2.438019 4.683212 6.161376 21 C 4.826921 2.529375 3.452455 6.031745 5.404831 22 C 3.915543 4.534744 6.174735 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202021 6.525055 24 C 4.936922 5.496844 7.012078 5.346376 3.584050 25 C 5.612069 3.472980 4.080615 6.529610 6.168959 26 C 6.158958 6.675953 8.318077 6.586652 4.723080 27 C 5.214414 5.678868 6.994703 5.425115 4.119270 28 C 7.350360 7.785757 9.413000 7.668714 5.971556 29 C 6.575381 6.946454 8.261457 6.692274 5.504190 30 C 7.531143 7.905124 9.390061 7.716539 6.299791 31 C 8.911608 9.227521 10.690913 9.029898 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175631 2.618881 34 H 2.743002 1.089171 2.866601 4.223856 3.054083 35 H 2.164646 4.179445 3.549313 1.090393 2.748821 36 H 2.171201 4.246903 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726857 38 H 3.222407 2.419338 2.720799 3.771886 3.750701 39 H 3.737917 3.885607 2.128408 3.606936 4.928007 40 H 5.167163 5.066203 3.424111 5.667728 6.473076 41 H 5.614694 5.714455 3.422377 5.379474 7.016628 42 H 4.981805 2.865564 3.745366 6.269513 5.555492 43 H 4.951031 5.405473 7.173814 5.815564 3.496365 44 H 6.468584 4.456013 4.879425 7.253675 7.021184 45 H 6.341026 6.897332 8.601452 6.865053 4.848799 46 H 4.564508 5.031209 6.130401 4.701218 3.713341 47 H 8.288519 8.712958 10.405916 8.628133 6.867543 48 H 7.040394 7.345927 8.495964 7.042670 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791232 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491755 4.159103 6.818417 4.215562 4.791872 22 C 6.646795 7.273685 1.367406 8.001191 8.542296 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890909 7.762435 1.475678 9.245002 9.135362 25 C 4.666034 4.190038 7.299439 5.280015 4.851723 26 C 9.115337 9.127096 2.510762 10.481133 10.494479 27 C 8.058935 7.517312 2.482092 9.366383 8.896023 28 C 10.301872 10.113299 3.780893 11.660624 11.493867 29 C 9.375988 8.681285 3.761776 10.665398 10.048624 30 C 10.420912 9.916493 4.270238 11.746655 11.294461 31 C 11.767709 11.135091 5.705981 13.078517 12.502733 32 H 2.754503 3.835482 4.311138 3.979366 4.804529 33 H 4.136648 4.474071 3.596600 5.461205 5.726622 34 H 2.925429 4.168175 4.666857 4.207789 5.167323 35 H 4.583818 3.832188 4.100557 5.607211 4.993663 36 H 3.406239 2.990238 5.353787 4.191222 3.845350 37 H 4.579317 4.618845 4.323581 5.545393 5.575178 38 H 3.999827 2.888771 4.900291 5.050717 4.202138 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389164 4.640262 7.065910 4.039970 5.153790 43 H 7.562933 8.310613 2.211318 8.906856 9.566119 44 H 5.551190 4.730315 8.029457 6.047686 5.283381 45 H 9.255992 9.530185 2.741045 10.622074 10.870137 46 H 7.278565 6.543914 2.668203 8.543993 7.914406 47 H 11.243188 11.149540 4.656573 12.609538 12.527830 48 H 9.700014 8.750822 4.629251 10.935666 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793915 8.835902 0.000000 24 C 7.817017 2.539588 9.776609 0.000000 25 C 2.088616 7.704303 5.338467 7.997316 0.000000 26 C 8.938960 3.035939 11.084367 1.399933 9.195439 27 C 7.884293 3.763272 9.710481 1.399827 7.702757 28 C 9.965313 4.416114 12.180644 2.421252 10.009200 29 C 9.027880 4.946908 10.939487 2.420815 8.652377 30 C 10.006987 5.211786 12.117220 2.794780 9.764383 31 C 11.236785 6.623738 13.388197 4.230548 10.841748 32 H 4.831093 4.224016 4.836642 5.693119 5.969597 33 H 3.243404 3.829502 6.113356 4.585542 3.882362 34 H 2.647156 4.489164 5.156184 5.921523 4.135070 35 H 6.336589 4.874083 5.750347 4.904308 6.507987 36 H 6.022268 5.793400 4.349348 6.405499 6.493229 37 H 6.910326 4.662605 5.961438 5.391947 7.551030 38 H 3.710290 5.646808 5.099106 5.568625 3.194231 39 H 4.615856 7.252678 3.371002 7.380106 4.214258 40 H 4.697743 8.506250 2.160709 9.964711 6.002130 41 H 5.603672 9.413100 2.143075 9.806597 5.336362 42 H 1.080393 6.910506 4.872187 8.184708 3.148067 43 H 7.604655 1.079786 9.805184 2.944075 8.506704 44 H 3.132449 8.545013 5.901570 8.591550 1.080254 45 H 9.156162 2.749301 11.340009 2.161333 9.637407 46 H 7.197647 4.021169 8.793297 2.144979 6.899026 47 H 10.864989 5.081477 13.177748 3.404590 10.970290 48 H 9.296418 5.885197 11.079636 3.404221 8.682639 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074822 7.519127 8.387942 33 H 5.726472 4.789517 6.796208 6.025001 6.925621 34 H 6.986978 6.324511 8.191591 7.632504 8.477391 35 H 6.201700 4.737542 7.149406 5.917431 7.029272 36 H 7.666864 6.402976 8.731532 7.639926 8.721939 37 H 6.497229 5.641531 7.608494 6.888018 7.781204 38 H 6.926347 5.151292 7.762800 6.223345 7.459303 39 H 8.772871 6.957409 9.651412 8.028822 9.322662 40 H 11.143016 10.193595 12.371240 11.519809 12.545811 41 H 11.188288 9.440397 12.115184 10.514608 11.810780 42 H 9.238843 8.418549 10.348192 9.620553 10.522974 43 H 2.934094 4.300164 4.263565 5.301777 5.288124 44 H 9.792640 8.146974 10.498726 8.976914 10.127209 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238676 3.322205 0.000000 34 H 9.840991 2.599024 1.779351 0.000000 35 H 8.278151 3.058740 4.261114 4.720132 0.000000 36 H 10.008274 2.496808 4.737949 4.537818 1.776506 37 H 9.099720 2.478570 4.893221 4.857086 1.774729 38 H 8.624273 4.034606 2.557305 3.475648 3.466686 39 H 10.472438 4.285704 4.507766 4.622787 3.501481 40 H 13.904324 4.514570 6.141126 4.681949 6.487698 41 H 12.955643 5.777856 6.575293 6.168818 5.545193 42 H 11.801518 4.751550 3.639204 2.544055 6.733993 43 H 6.629021 5.160645 4.661185 5.263387 5.932401 44 H 11.108810 6.907180 4.771608 5.186596 7.116740 45 H 4.584772 6.835426 5.986967 7.042424 6.638848 46 H 4.601056 5.573715 4.243885 5.789889 3.927042 47 H 2.673484 8.952194 7.713026 9.050996 8.152406 48 H 2.675298 8.048722 6.475240 8.136735 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807582 0.000000 39 H 3.114185 4.662193 2.413473 0.000000 40 H 5.007817 6.207918 6.026118 4.947820 0.000000 41 H 4.500212 6.268646 4.752594 2.497633 4.296163 42 H 6.248689 7.041154 4.525516 5.267166 4.289700 43 H 6.833330 5.630710 6.634506 8.310797 9.344187 44 H 7.180132 8.307862 3.719398 4.592613 6.800060 45 H 7.953073 6.665728 7.481915 9.286308 11.196319 46 H 5.601852 5.076269 4.192832 5.928588 9.423359 47 H 9.703387 8.498853 8.809605 10.713117 13.283096 48 H 7.904872 7.330860 6.277390 7.993178 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055540 0.000000 43 H 10.456074 7.579673 0.000000 44 H 5.570315 4.163438 9.350213 0.000000 45 H 11.633142 9.333729 2.299867 10.316044 0.000000 46 H 8.415280 7.800388 4.763206 7.314312 4.292755 47 H 13.169180 11.201591 4.722874 11.469421 2.457479 48 H 10.449414 9.982960 6.317882 8.883988 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411808754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990099265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3289 553. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000103 -0.000001845 -0.000001177 2 9 0.000000077 -0.000001292 -0.000000491 3 9 -0.000000070 0.000000938 -0.000000251 4 8 -0.000000050 0.000000806 0.000000240 5 7 -0.000000017 -0.000000553 0.000001762 6 7 0.000000006 -0.000000221 -0.000000718 7 7 0.000000065 0.000000306 0.000002045 8 7 0.000000076 -0.000000600 0.000002720 9 7 -0.000000106 0.000001163 0.000000350 10 6 0.000000029 0.000000094 0.000000040 11 6 0.000000018 -0.000000215 -0.000000953 12 6 0.000000077 -0.000000704 0.000000709 13 6 -0.000000043 0.000000262 -0.000000062 14 6 -0.000000027 0.000000618 -0.000001715 15 6 0.000000076 -0.000000603 -0.000001018 16 6 -0.000000019 -0.000000393 -0.000000185 17 6 -0.000000138 0.000001245 -0.000000012 18 6 0.000000012 -0.000000741 -0.000000822 19 6 0.000000045 -0.000000187 -0.000000365 20 6 -0.000000124 0.000001453 0.000000008 21 6 0.000000032 -0.000000914 0.000001967 22 6 0.000000140 -0.000001726 -0.000000952 23 6 -0.000000039 0.000000744 -0.000000151 24 6 0.000000044 -0.000000351 -0.000000527 25 6 -0.000000138 0.000000381 0.000002838 26 6 0.000000099 -0.000000858 -0.000000688 27 6 -0.000000015 0.000000570 -0.000000186 28 6 0.000000023 -0.000000493 -0.000000447 29 6 -0.000000084 0.000000937 0.000000085 30 6 -0.000000086 0.000000433 -0.000000095 31 6 -0.000000015 0.000000874 0.000000146 32 1 0.000000070 -0.000000748 -0.000001267 33 1 0.000000067 -0.000000787 0.000000855 34 1 0.000000097 -0.000001395 0.000000428 35 1 -0.000000076 0.000001163 -0.000001468 36 1 -0.000000066 0.000000925 -0.000001757 37 1 -0.000000028 0.000000388 -0.000002402 38 1 -0.000000069 0.000000999 0.000000938 39 1 -0.000000095 0.000001785 0.000000212 40 1 0.000000066 -0.000000746 -0.000000503 41 1 -0.000000160 0.000002177 0.000000113 42 1 0.000000111 -0.000001599 0.000001721 43 1 0.000000181 -0.000002282 -0.000001009 44 1 -0.000000055 0.000000816 0.000003299 45 1 0.000000118 -0.000001558 -0.000001015 46 1 -0.000000065 0.000000938 -0.000000024 47 1 0.000000072 -0.000000860 -0.000000598 48 1 -0.000000119 0.000001654 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000000917 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 0.000000031 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 19 48 DE= -5.50D-11 DEPred=-3.22D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00158 0.00280 0.00324 0.00438 0.00605 Eigenvalues --- 0.00775 0.01052 0.01287 0.01508 0.01600 Eigenvalues --- 0.01765 0.01835 0.01988 0.02082 0.02103 Eigenvalues --- 0.02151 0.02163 0.02182 0.02197 0.02210 Eigenvalues --- 0.02214 0.02223 0.02233 0.02240 0.02271 Eigenvalues --- 0.02275 0.02287 0.02297 0.02328 0.02495 Eigenvalues --- 0.02529 0.02833 0.03070 0.03424 0.03873 Eigenvalues --- 0.04920 0.05101 0.05158 0.05587 0.05633 Eigenvalues --- 0.05705 0.05841 0.06418 0.06495 0.06785 Eigenvalues --- 0.08129 0.08157 0.08386 0.09368 0.12536 Eigenvalues --- 0.14007 0.14713 0.15198 0.15969 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16011 0.16022 Eigenvalues --- 0.16055 0.16118 0.16161 0.16390 0.17191 Eigenvalues --- 0.17744 0.18955 0.20891 0.21892 0.22145 Eigenvalues --- 0.22741 0.22904 0.23076 0.23950 0.24147 Eigenvalues --- 0.24255 0.24683 0.24765 0.24989 0.25046 Eigenvalues --- 0.25317 0.25529 0.25926 0.26899 0.27742 Eigenvalues --- 0.28451 0.29487 0.29742 0.31365 0.31518 Eigenvalues --- 0.32202 0.32675 0.33572 0.33942 0.34517 Eigenvalues --- 0.34572 0.34711 0.34832 0.34945 0.35079 Eigenvalues --- 0.35472 0.35495 0.35525 0.35629 0.35676 Eigenvalues --- 0.35765 0.35828 0.36011 0.36106 0.36338 Eigenvalues --- 0.36699 0.40312 0.41355 0.41996 0.42638 Eigenvalues --- 0.43022 0.43539 0.44376 0.45778 0.46493 Eigenvalues --- 0.46719 0.46910 0.47536 0.47784 0.47834 Eigenvalues --- 0.48016 0.49470 0.50259 0.50717 0.52036 Eigenvalues --- 0.53009 0.53441 0.54774 0.55915 0.61019 Eigenvalues --- 0.63054 0.65203 1.28446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.05469519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57964116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 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D102 0.02598 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.284250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716854 2.594900 2 9 0 -3.549016 -0.961888 1.776659 3 9 0 -6.994105 -0.947358 -1.385878 4 8 0 -0.814746 0.224939 -1.275966 5 7 0 -2.101911 2.015406 0.698695 6 7 0 1.550930 -1.060914 0.252294 7 7 0 -1.836200 2.723548 -0.423168 8 7 0 -3.642123 3.569114 0.631595 9 7 0 8.616252 1.014734 -1.665560 10 6 0 -1.510493 -0.227553 -0.142379 11 6 0 -0.881035 -1.589879 0.279224 12 6 0 -1.350835 0.812440 0.994255 13 6 0 -2.997669 -0.432029 -0.467444 14 6 0 -0.814494 -2.562918 -0.902285 15 6 0 0.484315 -1.420826 0.894338 16 6 0 -3.942819 -0.785182 0.493551 17 6 0 -3.470368 -0.263529 -1.768786 18 6 0 2.651578 -0.990966 1.079626 19 6 0 -5.287139 -0.963909 0.218976 20 6 0 -4.810632 -0.433406 -2.097505 21 6 0 -3.185572 2.525972 1.302939 22 6 0 2.407052 -1.309667 2.386697 23 6 0 -5.697938 -0.780528 -1.092153 24 6 0 3.945300 -0.575425 0.504095 25 6 0 -2.786472 3.642794 -0.416288 26 6 0 5.143793 -0.717358 1.213519 27 6 0 3.978007 -0.023387 -0.781868 28 6 0 6.346652 -0.308196 0.660813 29 6 0 5.176110 0.387192 -1.344910 30 6 0 6.366446 0.247967 -0.623235 31 6 0 7.610796 0.671960 -1.200519 32 1 0 -1.537707 -2.008201 1.047579 33 1 0 -0.294339 1.072323 1.085271 34 1 0 -1.710226 0.424354 1.946368 35 1 0 -0.148924 -2.172574 -1.672742 36 1 0 -1.807662 -2.710408 -1.333194 37 1 0 -0.435141 -3.531216 -0.567376 38 1 0 -0.997088 1.175224 -1.371424 39 1 0 -2.754322 0.001200 -2.537037 40 1 0 -5.985200 -1.234276 1.000753 41 1 0 -5.166139 -0.300248 -3.111879 42 1 0 -3.593530 2.113599 2.214404 43 1 0 3.090660 -1.315277 3.222511 44 1 0 -2.856916 4.391240 -1.192056 45 1 0 5.146235 -1.162911 2.202322 46 1 0 3.049902 0.079705 -1.331662 47 1 0 7.271349 -0.422554 1.214918 48 1 0 5.194722 0.816542 -2.340214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743278 4.676589 0.000000 4 O 4.605396 4.266534 6.290536 0.000000 5 N 5.066721 3.481436 6.087444 2.960043 0.000000 6 N 2.560455 5.323809 8.701386 3.096032 4.796485 7 N 5.960372 4.621192 6.403620 2.830845 1.353013 8 N 7.148891 4.674379 5.975324 4.776647 2.188781 9 N 9.351761 12.796471 15.735669 9.472026 11.021346 10 C 3.851074 2.894396 5.668722 1.404932 2.467396 11 C 2.836571 3.123269 6.368282 2.390936 3.829435 12 C 3.658197 2.931279 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924392 4.149416 6.405582 2.812789 5.018130 15 C 1.746808 4.154139 7.832644 3.017667 4.305175 16 C 5.227567 1.353762 3.587325 3.733146 3.357726 17 C 6.243757 3.614426 3.609843 2.744777 3.626938 18 C 2.535818 6.239717 9.955893 4.363787 5.637290 19 C 6.533475 2.333978 2.342982 4.863179 4.387724 20 C 7.389972 4.108542 2.353320 4.132245 4.599194 21 C 5.931043 3.538597 5.813663 4.191220 1.341681 22 C 1.716823 5.997320 10.136338 5.113716 5.851172 23 C 7.488400 3.588989 1.339461 4.989019 4.894465 24 C 3.983694 7.611409 11.107696 5.144631 6.581720 25 C 7.093357 5.156897 6.301887 4.038377 2.088110 26 C 4.710919 8.714463 12.415246 6.526074 7.761010 27 C 4.967477 8.005181 11.027502 4.824550 6.581349 28 C 6.084588 9.979813 13.511967 7.437806 8.762350 29 C 6.286458 9.364403 12.243237 5.993449 7.732852 30 C 6.762838 10.273248 13.435578 7.210832 8.751252 31 C 8.194579 11.665095 14.695566 8.437729 9.987419 32 H 2.779036 2.381531 6.067897 3.302795 4.077924 33 H 3.339740 3.899866 7.421089 2.562093 2.075130 34 H 3.327042 2.309029 6.395689 3.350386 2.059503 35 H 4.385497 4.992471 6.959882 2.519687 5.193944 36 H 4.792732 3.969990 5.478167 3.099261 5.152521 37 H 3.834295 4.668208 7.096920 3.841211 5.928412 38 H 5.211148 4.581486 6.361586 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324289 3.866863 40 H 6.940286 2.571228 2.606956 5.834925 5.072632 41 H 8.342755 5.191402 2.596015 4.751949 5.410381 42 H 5.805433 3.106802 5.821976 4.844725 2.128836 43 H 2.454235 6.804460 11.093922 6.153109 6.665275 44 H 8.042140 6.160215 6.756814 4.640643 3.128827 45 H 4.446119 8.707985 12.661339 7.039737 8.055943 46 H 4.891284 7.368330 10.096528 3.867776 5.866043 47 H 6.788082 10.848351 14.510090 8.485792 9.698873 48 H 7.106961 9.826719 12.352716 6.131584 7.994567 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967699 2.255851 0.000000 9 N 7.609551 10.663834 12.730654 0.000000 10 C 3.197275 2.982268 4.422393 10.315732 0.000000 11 C 2.488972 4.473405 5.861995 10.038161 1.558814 12 C 3.532733 2.428374 3.602884 10.317866 1.548875 13 C 4.647932 3.362832 4.199089 11.764854 1.535959 14 C 3.030561 5.405568 6.924600 10.115392 2.552607 15 C 1.295926 4.929143 6.480434 8.866422 2.545180 16 C 5.505952 4.193973 4.366849 12.869799 2.575183 17 C 5.471199 3.661123 4.525536 12.154464 2.547077 18 C 1.378694 6.016324 7.784969 6.865582 4.404422 19 C 6.838838 5.091038 4.839900 14.169361 3.864693 20 C 6.810638 4.649409 4.983329 13.511658 3.841329 21 C 6.033577 2.199837 1.321850 12.262907 3.532241 22 C 2.313115 6.493640 7.967146 7.770315 4.786895 23 C 7.377820 5.257291 5.110485 14.437721 4.329266 24 C 2.456036 6.720773 8.646528 5.390158 5.504964 25 C 6.433112 1.322148 1.354853 11.768156 4.084450 26 C 3.735057 7.952289 9.793100 4.831895 6.808664 27 C 2.834900 6.440445 8.542267 4.834452 5.529401 28 C 4.871594 8.793495 10.714943 3.509022 7.898503 29 C 4.217820 7.448535 9.580837 3.511581 6.821632 30 C 5.066450 8.570411 10.619608 2.595381 7.905917 31 C 6.468036 9.698403 11.763432 1.159612 9.226413 32 H 3.327087 4.964036 5.975622 10.936277 2.141834 33 H 2.941015 2.716481 4.200886 9.325718 2.162368 34 H 3.963716 3.304068 3.917955 10.955853 2.197212 35 H 2.798402 5.327322 7.104886 9.326698 2.824711 36 H 4.063833 5.509705 6.830669 11.074527 2.769643 37 H 3.273946 6.411384 7.882700 10.188198 3.500171 38 H 3.758879 2.000152 4.091333 9.619178 1.934404 39 H 5.238669 3.566872 4.853703 11.448873 2.708104 40 H 7.575189 5.908140 5.357130 15.012317 4.726863 41 H 7.550846 5.240324 5.595371 13.920320 4.710303 42 H 6.355539 3.227542 2.150854 12.858476 3.921028 43 H 3.355244 7.340098 8.712089 7.736560 5.803124 44 H 7.158298 2.101011 2.148986 11.969068 4.924218 45 H 4.091361 8.411431 10.104182 5.634152 7.119309 46 H 2.461066 5.629322 7.798304 5.654204 4.722923 47 H 5.835867 9.773880 11.635186 3.488798 8.888252 48 H 4.850068 7.532968 9.721015 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859419 4.490455 17 C 3.557835 3.644794 1.394750 3.618242 4.906228 18 C 3.671335 4.390771 5.883862 4.290998 2.217237 19 C 4.450755 4.387592 2.448620 4.880431 5.828770 20 C 4.735821 4.804301 2.438019 4.683213 6.161378 21 C 4.826915 2.529375 3.452438 6.031735 5.404835 22 C 3.915543 4.534749 6.174737 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202017 6.525057 24 C 4.936922 5.496860 7.012081 5.346371 3.584050 25 C 5.612067 3.472980 4.080613 6.529606 6.168958 26 C 6.158958 6.675969 8.318081 6.586646 4.723080 27 C 5.214414 5.678889 6.994706 5.425108 4.119271 28 C 7.350360 7.785776 9.413003 7.668707 5.971556 29 C 6.575381 6.946477 8.261461 6.692265 5.504190 30 C 7.531142 7.905146 9.390065 7.716531 6.299791 31 C 8.911608 9.227545 10.690918 9.029889 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618884 34 H 2.743002 1.089171 2.866599 4.223855 3.054090 35 H 2.164646 4.179447 3.549309 1.090393 2.748821 36 H 2.171201 4.246901 2.712315 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222407 2.419336 2.720803 3.771888 3.750694 39 H 3.737922 3.885603 2.128408 3.606944 4.928008 40 H 5.167161 5.066204 3.424111 5.667719 6.473078 41 H 5.614699 5.714451 3.422377 5.379479 7.016630 42 H 4.981797 2.865564 3.745341 6.269498 5.555497 43 H 4.951031 5.405478 7.173817 5.815564 3.496365 44 H 6.468582 4.456012 4.879426 7.253673 7.021181 45 H 6.341025 6.897344 8.601454 6.865049 4.848798 46 H 4.564508 5.031230 6.130405 4.701211 3.713342 47 H 8.288518 8.712976 10.405919 8.628126 6.867543 48 H 7.040394 7.345952 8.495968 7.042661 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491744 4.159077 6.818434 4.215546 4.791843 22 C 6.646800 7.273686 1.367406 8.001196 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890915 7.762435 1.475678 9.245007 9.135362 25 C 4.666039 4.190027 7.299444 5.280020 4.851713 26 C 9.115343 9.127096 2.510762 10.481138 10.494479 27 C 8.058940 7.517311 2.482092 9.366387 8.896021 28 C 10.301879 10.113299 3.780893 11.660629 11.493867 29 C 9.375994 8.681284 3.761776 10.665402 10.048621 30 C 10.420919 9.916492 4.270238 11.746660 11.294459 31 C 11.767716 11.135091 5.705981 13.078523 12.502731 32 H 2.754503 3.835489 4.311138 3.979368 4.804537 33 H 4.136649 4.474070 3.596612 5.461205 5.726621 34 H 2.925428 4.168172 4.666873 4.207786 5.167319 35 H 4.583811 3.832189 4.100553 5.607203 4.993661 36 H 3.406227 2.990242 5.353784 4.191211 3.845353 37 H 4.579309 4.618849 4.323577 5.545386 5.575181 38 H 3.999832 2.888775 4.900284 5.050723 4.202143 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389141 4.640228 7.065933 4.039939 5.153750 43 H 7.562940 8.310614 2.211319 8.906863 9.566122 44 H 5.551199 4.730309 8.029457 6.047695 5.283376 45 H 9.255997 9.530185 2.741045 10.622079 10.870137 46 H 7.278570 6.543913 2.668203 8.543996 7.914404 47 H 11.243195 11.149540 4.656573 12.609543 12.527829 48 H 9.700020 8.750820 4.629251 10.935669 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793890 8.835907 0.000000 24 C 7.817042 2.539588 9.776610 0.000000 25 C 2.088616 7.704303 5.338464 7.997326 0.000000 26 C 8.938988 3.035940 11.084369 1.399933 9.195450 27 C 7.884321 3.763272 9.710482 1.399827 7.702773 28 C 9.965346 4.416115 12.180645 2.421252 10.009216 29 C 9.027913 4.946909 10.939487 2.420815 8.652398 30 C 10.007023 5.211786 12.117221 2.794780 9.764404 31 C 11.236824 6.623738 13.388198 4.230548 10.841773 32 H 4.831086 4.224016 4.836647 5.693118 5.969596 33 H 3.243409 3.829504 6.113355 4.585562 3.882361 34 H 2.647158 4.489175 5.156181 5.921544 4.135070 35 H 6.336580 4.874081 5.750342 4.904302 6.507984 36 H 6.022251 5.793400 4.349343 6.405495 6.493225 37 H 6.910316 4.662605 5.961435 5.391940 7.551027 38 H 3.710283 5.646798 5.099112 5.568621 3.194226 39 H 4.615828 7.252676 3.371002 7.380103 4.214240 40 H 4.697733 8.506257 2.160709 9.964717 6.002139 41 H 5.603640 9.413102 2.143075 9.806595 5.336347 42 H 1.080393 6.910529 4.872148 8.184739 3.148067 43 H 7.604672 1.079786 9.805189 2.944075 8.506704 44 H 3.132450 8.545009 5.901574 8.591556 1.080254 45 H 9.156187 2.749301 11.340012 2.161333 9.637415 46 H 7.197671 4.021169 8.793296 2.144979 6.899041 47 H 10.865024 5.081478 13.177750 3.404591 10.970307 48 H 9.296453 5.885198 11.079635 3.404221 8.682663 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387941 33 H 5.726490 4.789544 6.796231 6.025031 6.925649 34 H 6.986999 6.324535 8.191615 7.632530 8.477417 35 H 6.201694 4.737534 7.149398 5.917420 7.029263 36 H 7.666859 6.402970 8.731525 7.639918 8.721931 37 H 6.497222 5.641520 7.608483 6.888006 7.781191 38 H 6.926342 5.151293 7.762798 6.223349 7.459305 39 H 8.772869 6.957405 9.651409 8.028818 9.322658 40 H 11.143023 10.193600 12.371247 11.519815 12.545817 41 H 11.188286 9.440393 12.115181 10.514603 11.810775 42 H 9.238880 8.418582 10.348234 9.620591 10.523017 43 H 2.934095 4.300164 4.263566 5.301777 5.288125 44 H 9.792646 8.146985 10.498737 8.976930 10.127225 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238706 3.322201 0.000000 34 H 9.841019 2.599021 1.779351 0.000000 35 H 8.278141 3.058740 4.261120 4.720134 0.000000 36 H 10.008265 2.496808 4.737951 4.537814 1.776506 37 H 9.099706 2.478569 4.893224 4.857086 1.774729 38 H 8.624276 4.034606 2.557302 3.475647 3.466689 39 H 10.472434 4.285711 4.507764 4.622783 3.501486 40 H 13.904331 4.514570 6.141127 4.681948 6.487688 41 H 12.955637 5.777864 6.575291 6.168813 5.545193 42 H 11.801565 4.751539 3.639211 2.544057 6.733981 43 H 6.629022 5.160645 4.661186 5.263399 5.932400 44 H 11.108830 6.907180 4.771606 5.186597 7.116737 45 H 4.584772 6.835425 5.986979 7.042441 6.638844 46 H 4.601056 5.573715 4.243913 5.789912 3.927033 47 H 2.673484 8.952192 7.713047 9.051019 8.152398 48 H 2.675298 8.048722 6.475273 8.136762 6.159130 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807583 0.000000 39 H 3.114197 4.662202 2.413475 0.000000 40 H 5.007803 6.207907 6.026124 4.947820 0.000000 41 H 4.500218 6.268652 4.752598 2.497633 4.296163 42 H 6.248665 7.041140 4.525508 5.267134 4.289674 43 H 6.833330 5.630710 6.634495 8.310796 9.344196 44 H 7.180130 8.307860 3.719394 4.592598 6.800074 45 H 7.953069 6.665722 7.481909 9.286307 11.196325 46 H 5.601845 5.076259 4.192835 5.928584 9.423363 47 H 9.703380 8.498843 8.809603 10.713114 13.283103 48 H 7.904863 7.330846 6.277397 7.993174 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055498 0.000000 43 H 10.456076 7.579701 0.000000 44 H 5.570305 4.163439 9.350209 0.000000 45 H 11.633141 9.333764 2.299867 10.316047 0.000000 46 H 8.415276 7.800416 4.763206 7.314323 4.292755 47 H 13.169177 11.201635 4.722874 11.469432 2.457479 48 H 10.449408 9.982999 6.317882 8.884008 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410171526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988461752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2444 880. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2621 2174. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000171 -0.000001843 -0.000001212 2 9 0.000000099 -0.000001293 -0.000000247 3 9 -0.000000091 0.000000949 -0.000000234 4 8 -0.000000039 0.000000935 0.000000351 5 7 0.000000097 -0.000000324 0.000001333 6 7 0.000000056 -0.000000140 -0.000000760 7 7 -0.000000325 0.000000201 0.000001917 8 7 0.000000061 -0.000000295 0.000002848 9 7 -0.000000045 0.000001236 0.000000344 10 6 -0.000000020 0.000000035 -0.000000134 11 6 -0.000000016 -0.000000135 -0.000001072 12 6 0.000000110 -0.000000798 0.000000734 13 6 -0.000000046 0.000000336 -0.000000175 14 6 -0.000000060 0.000000626 -0.000001695 15 6 -0.000000058 -0.000000731 -0.000000936 16 6 0.000000149 -0.000000344 -0.000000470 17 6 -0.000000079 0.000001200 0.000000136 18 6 0.000000206 -0.000000784 -0.000000624 19 6 -0.000000132 -0.000000168 -0.000000338 20 6 -0.000000020 0.000001438 0.000000029 21 6 0.000000026 -0.000000931 0.000002206 22 6 0.000000133 -0.000001704 -0.000001069 23 6 -0.000000027 0.000000767 -0.000000281 24 6 0.000000010 -0.000000394 -0.000000554 25 6 0.000000234 0.000000057 0.000002800 26 6 0.000000002 -0.000000875 -0.000000751 27 6 -0.000000037 0.000000535 -0.000000084 28 6 0.000000040 -0.000000414 -0.000000582 29 6 0.000000015 0.000000948 0.000000123 30 6 0.000000062 0.000000477 -0.000000086 31 6 -0.000000258 0.000000754 0.000000236 32 1 0.000000081 -0.000000793 -0.000001257 33 1 0.000000052 -0.000000773 0.000000854 34 1 0.000000080 -0.000001397 0.000000501 35 1 -0.000000081 0.000001164 -0.000001450 36 1 -0.000000044 0.000000919 -0.000001744 37 1 -0.000000005 0.000000375 -0.000002412 38 1 -0.000000112 0.000000900 0.000000964 39 1 -0.000000179 0.000001713 0.000000242 40 1 0.000000038 -0.000000723 -0.000000458 41 1 -0.000000150 0.000002144 0.000000147 42 1 0.000000098 -0.000001580 0.000001829 43 1 0.000000143 -0.000002265 -0.000001047 44 1 -0.000000105 0.000000809 0.000003336 45 1 0.000000118 -0.000001566 -0.000001010 46 1 -0.000000066 0.000000937 -0.000000044 47 1 0.000000044 -0.000000851 -0.000000596 48 1 -0.000000130 0.000001666 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000091 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 19 49 DE= 7.05D-11 DEPred=-6.28D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00172 0.00253 0.00327 0.00491 0.00647 Eigenvalues --- 0.00840 0.01046 0.01271 0.01509 0.01591 Eigenvalues --- 0.01745 0.01844 0.01989 0.02086 0.02104 Eigenvalues --- 0.02151 0.02163 0.02182 0.02196 0.02211 Eigenvalues --- 0.02212 0.02221 0.02230 0.02243 0.02272 Eigenvalues --- 0.02276 0.02287 0.02313 0.02333 0.02489 Eigenvalues --- 0.02530 0.02801 0.03124 0.03425 0.03867 Eigenvalues --- 0.04977 0.05129 0.05199 0.05587 0.05633 Eigenvalues --- 0.05702 0.05835 0.06419 0.06468 0.06877 Eigenvalues --- 0.08154 0.08182 0.08403 0.09369 0.12445 Eigenvalues --- 0.14114 0.14899 0.15168 0.15970 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16012 0.16022 Eigenvalues --- 0.16050 0.16112 0.16124 0.16409 0.17197 Eigenvalues --- 0.17767 0.19042 0.20776 0.21938 0.22160 Eigenvalues --- 0.22749 0.22917 0.23081 0.23982 0.24134 Eigenvalues --- 0.24291 0.24621 0.24779 0.24990 0.25049 Eigenvalues --- 0.25370 0.25540 0.25922 0.26941 0.27712 Eigenvalues --- 0.28670 0.29467 0.29764 0.31396 0.31511 Eigenvalues --- 0.32346 0.32668 0.33446 0.33971 0.34516 Eigenvalues --- 0.34576 0.34728 0.34831 0.34944 0.35107 Eigenvalues --- 0.35473 0.35496 0.35519 0.35629 0.35673 Eigenvalues --- 0.35756 0.35831 0.36006 0.36106 0.36322 Eigenvalues --- 0.36704 0.40373 0.41378 0.42002 0.42669 Eigenvalues --- 0.43044 0.43513 0.44453 0.45882 0.46529 Eigenvalues --- 0.46647 0.46929 0.47488 0.47784 0.47824 Eigenvalues --- 0.48004 0.49542 0.50400 0.50555 0.51983 Eigenvalues --- 0.52934 0.53449 0.54749 0.55850 0.61081 Eigenvalues --- 0.63244 0.65191 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.77191892D-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= 1.71631615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89516 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90908 A14 1.92250 0.00000 0.00000 0.00001 0.00001 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94792 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A45 2.00316 0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83084 0.00000 0.00000 -0.00003 -0.00003 -2.83088 D6 -0.74549 -0.00000 0.00000 -0.00003 -0.00003 -0.74552 D7 1.36992 0.00000 0.00000 -0.00003 -0.00003 1.36989 D8 3.03580 0.00000 0.00000 -0.00000 -0.00000 3.03580 D9 0.01144 0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03238 0.00000 0.00000 0.00003 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0.00000 0.00000 0.02598 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.905173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752252 -1.716925 2.594874 2 9 0 -3.549001 -0.961804 1.776678 3 9 0 -6.994120 -0.947332 -1.385827 4 8 0 -0.814749 0.224911 -1.276004 5 7 0 -2.101872 2.015406 0.698671 6 7 0 1.550922 -1.060927 0.252285 7 7 0 -1.836211 2.723523 -0.423219 8 7 0 -3.642076 3.569123 0.631615 9 7 0 8.616234 1.014824 -1.665500 10 6 0 -1.510487 -0.227562 -0.142404 11 6 0 -0.881043 -1.589895 0.279201 12 6 0 -1.350792 0.812439 0.994218 13 6 0 -2.997669 -0.432024 -0.467446 14 6 0 -0.814511 -2.562936 -0.902305 15 6 0 0.484307 -1.420857 0.894319 16 6 0 -3.942814 -0.785134 0.493568 17 6 0 -3.470377 -0.263564 -1.768790 18 6 0 2.651569 -0.990996 1.079620 19 6 0 -5.287140 -0.963851 0.219012 20 6 0 -4.810646 -0.433436 -2.097492 21 6 0 -3.185500 2.525991 1.302958 22 6 0 2.407042 -1.309731 2.386682 23 6 0 -5.697948 -0.780509 -1.092120 24 6 0 3.945290 -0.575433 0.504101 25 6 0 -2.786474 3.642777 -0.416311 26 6 0 5.143781 -0.717362 1.213529 27 6 0 3.977997 -0.023374 -0.781852 28 6 0 6.346637 -0.308175 0.660836 29 6 0 5.176098 0.387229 -1.344882 30 6 0 6.366431 0.248008 -0.623202 31 6 0 7.610779 0.672028 -1.200472 32 1 0 -1.537722 -2.008208 1.047556 33 1 0 -0.294292 1.072315 1.085198 34 1 0 -1.710156 0.424364 1.946346 35 1 0 -0.148940 -2.172597 -1.672765 36 1 0 -1.807681 -2.710422 -1.333211 37 1 0 -0.435161 -3.531236 -0.567395 38 1 0 -0.997104 1.175193 -1.371480 39 1 0 -2.754336 0.001128 -2.537058 40 1 0 -5.985197 -1.234180 1.000806 41 1 0 -5.166160 -0.300309 -3.111867 42 1 0 -3.593415 2.113637 2.214450 43 1 0 3.090649 -1.315361 3.222498 44 1 0 -2.856951 4.391209 -1.192089 45 1 0 5.146223 -1.162929 2.202326 46 1 0 3.049893 0.079715 -1.331649 47 1 0 7.271332 -0.422529 1.214944 48 1 0 5.194709 0.816595 -2.340178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443020 0.000000 3 F 8.743257 4.676590 0.000000 4 O 4.605423 4.266531 6.290536 0.000000 5 N 5.066745 3.481388 6.087449 2.960050 0.000000 6 N 2.560455 5.323796 8.701382 3.096037 4.796455 7 N 5.960420 4.621129 6.403578 2.830845 1.353013 8 N 7.148903 4.674306 5.975336 4.776666 2.188781 9 N 9.351761 12.796428 15.735673 9.472017 11.021264 10 C 3.851088 2.894395 5.668721 1.404932 2.467397 11 C 2.836571 3.123288 6.368274 2.390937 3.829434 12 C 3.658220 2.931262 6.372484 2.405502 1.448654 13 C 5.009060 2.370807 4.132867 2.418774 2.855205 14 C 3.924378 4.149459 6.405587 2.812783 5.018131 15 C 1.746808 4.154137 7.832634 3.017681 4.305171 16 C 5.227559 1.353762 3.587325 3.733144 3.357701 17 C 6.243751 3.614425 3.609843 2.744777 3.626965 18 C 2.535818 6.239696 9.955886 4.363801 5.637267 19 C 6.533460 2.333978 2.342982 4.863179 4.387707 20 C 7.389958 4.108541 2.353320 4.132245 4.599218 21 C 5.931043 3.538539 5.813701 4.191237 1.341682 22 C 1.716823 5.997300 10.136322 5.113740 5.851173 23 C 7.488383 3.588989 1.339461 4.989019 4.894470 24 C 3.983694 7.611381 11.107692 5.144638 6.581676 25 C 7.093393 5.156822 6.301853 4.038388 2.088110 26 C 4.710919 8.714433 12.415240 6.526081 7.760965 27 C 4.967476 8.005150 11.027504 4.824547 6.581290 28 C 6.084589 9.979779 13.511963 7.437808 8.762292 29 C 6.286457 9.364367 12.243240 5.993441 7.732781 30 C 6.762838 10.273211 13.435579 7.210828 8.751183 31 C 8.194579 11.665055 14.695569 8.437721 9.987341 32 H 2.779033 2.381558 6.067874 3.302794 4.077923 33 H 3.339795 3.899861 7.421094 2.562078 2.075131 34 H 3.327035 2.309025 6.395717 3.350385 2.059502 35 H 4.385491 4.992503 6.959892 2.519677 5.193941 36 H 4.792718 3.970047 5.478176 3.099253 5.152528 37 H 3.834270 4.668260 7.096924 3.841205 5.928413 38 H 5.211195 4.581466 6.361566 0.972319 2.492387 39 H 6.448612 4.490774 4.494517 2.324292 3.866906 40 H 6.940268 2.571229 2.606957 5.834924 5.072604 41 H 8.342739 5.191402 2.596015 4.751949 5.410415 42 H 5.805407 3.106759 5.822055 4.844743 2.128835 43 H 2.454234 6.804436 11.093902 6.153137 6.665282 44 H 8.042185 6.160134 6.756753 4.640653 3.128827 45 H 4.446120 8.707959 12.661330 7.039750 8.055909 46 H 4.891283 7.368301 10.096532 3.867769 5.865985 47 H 6.788083 10.848316 14.510085 8.485795 9.698815 48 H 7.106960 9.826681 12.352724 6.131570 7.994488 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967674 2.255851 0.000000 9 N 7.609552 10.663795 12.730567 0.000000 10 C 3.197264 2.982257 4.422397 10.315707 0.000000 11 C 2.488973 4.473401 5.861993 10.038162 1.558813 12 C 3.532691 2.428375 3.602884 10.317784 1.548875 13 C 4.647925 3.362799 4.199092 11.764839 1.535958 14 C 3.030574 5.405557 6.924607 10.115423 2.552607 15 C 1.295926 4.929157 6.480428 8.866422 2.545181 16 C 5.505944 4.193918 4.366813 12.869775 2.575182 17 C 5.471195 3.661113 4.525585 12.154468 2.547076 18 C 1.378694 6.016340 7.784945 6.865582 4.404417 19 C 6.838832 5.090982 4.839869 14.169345 3.864693 20 C 6.810634 4.649391 4.983378 13.511668 3.841328 21 C 6.033538 2.199838 1.321850 12.262801 3.532251 22 C 2.313114 6.493680 7.967140 7.770315 4.786899 23 C 7.377816 5.257251 5.110497 14.437721 4.329265 24 C 2.456036 6.720773 8.646486 5.390158 5.504951 25 C 6.433106 1.322148 1.354853 11.768108 4.084446 26 C 3.735059 7.952291 9.793052 4.831895 6.808652 27 C 2.834898 6.440425 8.542215 4.834452 5.529380 28 C 4.871595 8.793485 10.714881 3.509022 7.898487 29 C 4.217819 7.448503 9.580771 3.511582 6.821608 30 C 5.066451 8.570386 10.619538 2.595381 7.905895 31 C 6.468037 9.698369 11.763351 1.159612 9.226389 32 H 3.327089 4.964026 5.975612 10.936280 2.141832 33 H 2.940965 2.716492 4.200887 9.325616 2.162364 34 H 3.963655 3.304068 3.917952 10.955748 2.197215 35 H 2.798421 5.327311 7.104894 9.326735 2.824708 36 H 4.063846 5.509688 6.830684 11.074559 2.769646 37 H 3.273962 6.411375 7.882704 10.188240 3.500171 38 H 3.758893 2.000157 4.091353 9.619170 1.934402 39 H 5.238667 3.566890 4.853778 11.448888 2.708104 40 H 7.575182 5.908075 5.357074 15.012294 4.726863 41 H 7.550844 5.240319 5.595444 13.920342 4.710302 42 H 6.355482 3.227542 2.150855 12.858341 3.921042 43 H 3.355244 7.340149 8.712086 7.736561 5.803130 44 H 7.158306 2.101011 2.148986 11.969046 4.924211 45 H 4.091364 8.411444 10.104141 5.634151 7.119302 46 H 2.461062 5.629296 7.798258 5.654205 4.722900 47 H 5.835868 9.773871 11.635121 3.488797 8.888237 48 H 4.850066 7.532924 9.720943 3.493038 7.133031 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525520 2.529299 0.000000 14 C 1.532055 3.908651 3.081569 0.000000 15 C 1.507025 2.892261 3.867344 2.493819 0.000000 16 C 3.173017 3.085687 1.393390 3.859446 4.490451 17 C 3.557818 3.644810 1.394750 3.618222 4.906220 18 C 3.671335 4.390737 5.883856 4.291006 2.217238 19 C 4.450757 4.387594 2.448620 4.880455 5.828764 20 C 4.735804 4.804317 2.438019 4.683197 6.161368 21 C 4.826915 2.529374 3.452457 6.031745 5.404819 22 C 3.915543 4.534742 6.174733 4.771411 2.436475 23 C 5.073283 5.078194 2.793415 5.202022 6.525048 24 C 4.936922 5.496807 7.012072 5.346387 3.584050 25 C 5.612063 3.472980 4.080591 6.529602 6.168966 26 C 6.158960 6.675917 8.318071 6.586664 4.723081 27 C 5.214412 5.678821 6.994695 5.425128 4.119269 28 C 7.350362 7.785714 9.412992 7.668729 5.971557 29 C 6.575380 6.946401 8.261449 6.692290 5.504189 30 C 7.531143 7.905073 9.390052 7.716556 6.299791 31 C 8.911609 9.227466 10.690904 9.029917 7.717183 32 H 1.093884 2.827337 2.628884 2.152375 2.111176 33 H 2.842757 1.091791 3.461501 4.175625 2.618884 34 H 2.742998 1.089171 2.866615 4.223856 3.054058 35 H 2.164645 4.179436 3.549316 1.090393 2.748825 36 H 2.171201 4.246907 2.712327 1.092620 3.446459 37 H 2.164334 4.705797 4.022630 1.092554 2.726853 38 H 3.222410 2.419342 2.720788 3.771879 3.750719 39 H 3.737900 3.885624 2.128409 3.606905 4.928001 40 H 5.167168 5.066201 3.424111 5.667752 6.473072 41 H 5.614677 5.714470 3.422377 5.379451 7.016618 42 H 4.981797 2.865561 3.745380 6.269514 5.555467 43 H 4.951030 5.405475 7.173813 5.815558 3.496365 44 H 6.468578 4.456013 4.879394 7.253666 7.021197 45 H 6.341029 6.897305 8.601447 6.865064 4.848801 46 H 4.564504 5.031160 6.130394 4.701229 3.713338 47 H 8.288521 8.712915 10.405908 8.628149 6.867545 48 H 7.040391 7.345870 8.495954 7.042687 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623574 6.791231 0.000000 19 C 1.383666 2.782515 7.985267 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491731 4.159135 6.818391 4.215545 4.791906 22 C 6.646786 7.273684 1.367406 8.001179 8.542291 23 C 2.365359 2.384783 8.629901 1.386162 1.385113 24 C 7.890898 7.762436 1.475678 9.244993 9.135363 25 C 4.665983 4.190039 7.299451 5.279960 4.851716 26 C 9.115325 9.127096 2.510762 10.481123 10.494479 27 C 8.058922 7.517314 2.482092 9.366375 8.896027 28 C 10.301858 10.113300 3.780893 11.660613 11.493869 29 C 9.375974 8.681287 3.761776 10.665389 10.048629 30 C 10.420898 9.916495 4.270238 11.746644 11.294465 31 C 11.767693 11.135094 5.705981 13.078507 12.502739 32 H 2.754502 3.835459 4.311138 3.979359 4.804504 33 H 4.136648 4.474074 3.596579 5.461207 5.726627 34 H 2.925442 4.168196 4.666809 4.207806 5.167348 35 H 4.583834 3.832175 4.100568 5.607226 4.993653 36 H 3.406267 2.990218 5.353792 4.191246 3.845334 37 H 4.579340 4.618827 4.323584 5.545413 5.575161 38 H 3.999812 2.888764 4.900314 5.050701 4.202128 39 H 3.348938 1.083057 6.579398 3.865515 2.147202 40 H 2.151804 3.864852 8.640549 1.082387 3.408843 41 H 3.838071 2.163535 8.897331 3.398482 1.083084 42 H 3.389157 4.640305 7.065863 4.039976 5.153840 43 H 7.562923 8.310613 2.211319 8.906842 9.566114 44 H 5.551131 4.730305 8.029482 6.047618 5.283358 45 H 9.255981 9.530185 2.741045 10.622064 10.870135 46 H 7.278553 6.543917 2.668202 8.543986 7.914411 47 H 11.243173 11.149540 4.656573 12.609525 12.527831 48 H 9.699999 8.750825 4.629251 10.935657 10.086060 21 22 23 24 25 21 C 0.000000 22 C 6.867587 0.000000 23 C 4.793927 8.835893 0.000000 24 C 7.816979 2.539589 9.776605 0.000000 25 C 2.088616 7.704331 5.338432 7.997318 0.000000 26 C 8.938918 3.035939 11.084362 1.399933 9.195441 27 C 7.884249 3.763273 9.710481 1.399827 7.702750 28 C 9.965262 4.416115 12.180640 2.421252 10.009195 29 C 9.027827 4.946909 10.939487 2.420815 8.652363 30 C 10.006932 5.211787 12.117219 2.794780 9.764371 31 C 11.236724 6.623739 13.388197 4.230548 10.841731 32 H 4.831083 4.224014 4.836624 5.693119 5.969583 33 H 3.243405 3.829518 6.113360 4.585498 3.882368 34 H 2.647154 4.489132 5.156208 5.921464 4.135069 35 H 6.336588 4.874084 5.750352 4.904325 6.507983 36 H 6.022275 5.793396 4.349353 6.405511 6.493218 37 H 6.910324 4.662594 5.961439 5.391959 7.551023 38 H 3.710303 5.646844 5.099093 5.568640 3.194240 39 H 4.615902 7.252682 3.371002 7.380112 4.214286 40 H 4.697711 8.506235 2.160709 9.964699 6.002063 41 H 5.603719 9.413096 2.143075 9.806601 5.336371 42 H 1.080393 6.910471 4.872222 8.184648 3.148067 43 H 7.604647 1.079786 9.805173 2.944076 8.506741 44 H 3.132449 8.545054 5.901519 8.591570 1.080254 45 H 9.156124 2.749300 11.340003 2.161333 9.637415 46 H 7.197607 4.021170 8.793297 2.144979 6.899017 47 H 10.864937 5.081478 13.177743 3.404590 10.970286 48 H 9.296364 5.885198 11.079638 3.404221 8.682618 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399458 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807078 6.140803 8.074824 7.519126 8.387943 33 H 5.726434 4.789453 6.796158 6.024931 6.925557 34 H 6.986917 6.324447 8.191524 7.632435 8.477320 35 H 6.201718 4.737562 7.149426 5.917453 7.029295 36 H 7.666876 6.402991 8.731547 7.639944 8.721957 37 H 6.497243 5.641546 7.608512 6.888039 7.781225 38 H 6.926363 5.151296 7.762810 6.223344 7.459306 39 H 8.772877 6.957417 9.651419 8.028831 9.322671 40 H 11.143002 10.193584 12.371224 11.519796 12.545796 41 H 11.188291 9.440406 12.115190 10.514620 11.810790 42 H 9.238777 8.418487 10.348117 9.620483 10.522898 43 H 2.934094 4.300166 4.263566 5.301779 5.288126 44 H 9.792661 8.146984 10.498741 8.976919 10.127217 45 H 1.084553 3.401272 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405646 2.155747 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238608 3.322222 0.000000 34 H 9.840916 2.599031 1.779351 0.000000 35 H 8.278176 3.058740 4.261097 4.720124 0.000000 36 H 10.008295 2.496805 4.737948 4.537829 1.776506 37 H 9.099745 2.478573 4.893218 4.857085 1.774729 38 H 8.624272 4.034606 2.557303 3.475653 3.466678 39 H 10.472448 4.285678 4.507771 4.622808 3.501452 40 H 13.904309 4.514569 6.141127 4.681964 6.487719 41 H 12.955656 5.777827 6.575299 6.168844 5.545175 42 H 11.801436 4.751539 3.639200 2.544050 6.733993 43 H 6.629023 5.160642 4.661209 5.263358 5.932402 44 H 11.108814 6.907164 4.771616 5.186596 7.116735 45 H 4.584772 6.835431 5.986944 7.042370 6.638864 46 H 4.601057 5.573711 4.243816 5.789828 3.927061 47 H 2.673483 8.952197 7.712980 9.050929 8.152426 48 H 2.675299 8.048720 6.475162 8.136664 6.159164 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969446 4.807577 0.000000 39 H 3.114146 4.662160 2.413476 0.000000 40 H 5.007850 6.207948 6.026101 4.947820 0.000000 41 H 4.500183 6.268618 4.752586 2.497632 4.296163 42 H 6.248703 7.041152 4.525528 5.267217 4.289689 43 H 6.833324 5.630695 6.634547 8.310804 9.344168 44 H 7.180114 8.307854 3.719405 4.592633 6.799978 45 H 7.953084 6.665740 7.481936 9.286314 11.196305 46 H 5.601865 5.076283 4.192832 5.928596 9.423349 47 H 9.703403 8.498872 8.809616 10.713124 13.283079 48 H 7.904891 7.330882 6.277381 7.993189 11.847284 41 42 43 44 45 41 H 0.000000 42 H 6.055602 0.000000 43 H 10.456070 7.579637 0.000000 44 H 5.570308 4.163439 9.350265 0.000000 45 H 11.633143 9.333666 2.299864 10.316070 0.000000 46 H 8.415290 7.800334 4.763208 7.314319 4.292755 47 H 13.169185 11.201513 4.722873 11.469438 2.457479 48 H 10.449430 9.982890 6.317885 8.883986 4.955321 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6426296465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6004586323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 0.000003 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3436 2641. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000076 -0.000001890 -0.000001319 2 9 0.000000024 -0.000001271 -0.000000708 3 9 -0.000000136 0.000000924 -0.000000248 4 8 -0.000000146 0.000000726 -0.000000079 5 7 -0.000000260 -0.000001077 0.000001761 6 7 0.000000152 -0.000000313 -0.000000644 7 7 0.000000442 0.000000451 0.000002270 8 7 0.000000144 -0.000000204 0.000002640 9 7 -0.000000052 0.000001187 0.000000313 10 6 0.000000183 0.000000297 0.000000451 11 6 -0.000000083 -0.000000128 -0.000000594 12 6 0.000000065 -0.000000480 0.000000497 13 6 -0.000000159 0.000000181 -0.000000302 14 6 0.000000050 0.000000343 -0.000002050 15 6 0.000000111 -0.000000543 -0.000000895 16 6 -0.000000127 -0.000000458 0.000000193 17 6 -0.000000285 0.000001294 -0.000000140 18 6 -0.000000293 -0.000000779 -0.000000986 19 6 0.000000212 -0.000000189 -0.000000369 20 6 -0.000000218 0.000001468 0.000000050 21 6 0.000000439 -0.000001238 0.000001823 22 6 0.000000329 -0.000001629 -0.000000750 23 6 0.000000158 0.000000795 -0.000000144 24 6 0.000000084 -0.000000381 -0.000000427 25 6 -0.000000670 0.000000327 0.000002928 26 6 0.000000448 -0.000000793 -0.000000584 27 6 -0.000000035 0.000000708 -0.000000654 28 6 -0.000000170 -0.000000736 -0.000000045 29 6 -0.000000167 0.000000892 0.000000186 30 6 0.000000114 0.000000621 -0.000000398 31 6 -0.000000311 0.000000768 0.000000250 32 1 0.000000194 -0.000000722 -0.000001286 33 1 -0.000000007 -0.000000776 0.000000961 34 1 0.000000049 -0.000001446 0.000000317 35 1 -0.000000079 0.000001152 -0.000001454 36 1 -0.000000019 0.000000949 -0.000001734 37 1 -0.000000109 0.000000414 -0.000002342 38 1 -0.000000042 0.000000995 0.000001020 39 1 0.000000080 0.000001877 0.000000305 40 1 0.000000077 -0.000000794 -0.000000475 41 1 -0.000000208 0.000002194 0.000000045 42 1 -0.000000028 -0.000001475 0.000001679 43 1 0.000000230 -0.000002249 -0.000001037 44 1 0.000000021 0.000000812 0.000003304 45 1 0.000000118 -0.000001564 -0.000001046 46 1 0.000000043 0.000000958 0.000000015 47 1 0.000000085 -0.000000894 -0.000000567 48 1 -0.000000173 0.000001695 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000000935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000119 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 19 50 DE= 1.36D-11 DEPred=-4.91D-11 R=-2.78D-01 Trust test=-2.78D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00170 0.00279 0.00303 0.00458 0.00611 Eigenvalues --- 0.00776 0.01049 0.01272 0.01506 0.01602 Eigenvalues --- 0.01776 0.01839 0.01996 0.02084 0.02103 Eigenvalues --- 0.02151 0.02163 0.02183 0.02200 0.02211 Eigenvalues --- 0.02214 0.02223 0.02241 0.02244 0.02272 Eigenvalues --- 0.02276 0.02287 0.02303 0.02333 0.02499 Eigenvalues --- 0.02533 0.02827 0.03111 0.03429 0.03863 Eigenvalues --- 0.04919 0.05130 0.05175 0.05589 0.05633 Eigenvalues --- 0.05705 0.05852 0.06416 0.06522 0.06875 Eigenvalues --- 0.08128 0.08154 0.08414 0.09348 0.12557 Eigenvalues --- 0.13893 0.14701 0.15208 0.15975 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16023 Eigenvalues --- 0.16059 0.16119 0.16166 0.16401 0.17236 Eigenvalues --- 0.17740 0.18935 0.20796 0.21875 0.22123 Eigenvalues --- 0.22725 0.22854 0.23081 0.23959 0.24152 Eigenvalues --- 0.24243 0.24642 0.24791 0.24990 0.25025 Eigenvalues --- 0.25346 0.25569 0.25927 0.26948 0.27742 Eigenvalues --- 0.28423 0.29536 0.29759 0.31420 0.31537 Eigenvalues --- 0.32267 0.32686 0.33545 0.33938 0.34517 Eigenvalues --- 0.34569 0.34719 0.34832 0.34940 0.35092 Eigenvalues --- 0.35473 0.35495 0.35519 0.35632 0.35673 Eigenvalues --- 0.35752 0.35838 0.36009 0.36117 0.36346 Eigenvalues --- 0.36670 0.40396 0.41391 0.42035 0.42644 Eigenvalues --- 0.43065 0.43559 0.44355 0.45811 0.46506 Eigenvalues --- 0.46677 0.46902 0.47511 0.47791 0.47820 Eigenvalues --- 0.48017 0.49507 0.50377 0.50621 0.52010 Eigenvalues --- 0.53025 0.53441 0.54729 0.55943 0.61110 Eigenvalues --- 0.63259 0.65266 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.44223694D-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= 1.70058939D-03 Quartic linear search produced a step of -0.55708. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89516 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.445501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716881 2.594889 2 9 0 -3.549009 -0.961861 1.776667 3 9 0 -6.994117 -0.947351 -1.385849 4 8 0 -0.814751 0.224915 -1.275988 5 7 0 -2.101890 2.015404 0.698672 6 7 0 1.550924 -1.060924 0.252289 7 7 0 -1.836203 2.723526 -0.423209 8 7 0 -3.642071 3.569144 0.631604 9 7 0 8.616240 1.014789 -1.665524 10 6 0 -1.510493 -0.227565 -0.142393 11 6 0 -0.881041 -1.589892 0.279214 12 6 0 -1.350818 0.812435 0.994232 13 6 0 -2.997673 -0.432035 -0.467445 14 6 0 -0.814503 -2.562935 -0.902291 15 6 0 0.484310 -1.420843 0.894329 16 6 0 -3.942818 -0.785169 0.493560 17 6 0 -3.470377 -0.263551 -1.768788 18 6 0 2.651572 -0.990979 1.079623 19 6 0 -5.287142 -0.963890 0.218995 20 6 0 -4.810644 -0.433424 -2.097497 21 6 0 -3.185519 2.526001 1.302947 22 6 0 2.407045 -1.309689 2.386691 23 6 0 -5.697947 -0.780525 -1.092134 24 6 0 3.945293 -0.575427 0.504098 25 6 0 -2.786454 3.642792 -0.416309 26 6 0 5.143787 -0.717379 1.213516 27 6 0 3.977998 -0.023356 -0.781851 28 6 0 6.346645 -0.308203 0.660817 29 6 0 5.176099 0.387237 -1.344885 30 6 0 6.366437 0.247993 -0.623215 31 6 0 7.610785 0.672002 -1.200490 32 1 0 -1.537714 -2.008209 1.047571 33 1 0 -0.294320 1.072312 1.085236 34 1 0 -1.710203 0.424358 1.946351 35 1 0 -0.148931 -2.172597 -1.672750 36 1 0 -1.807672 -2.710423 -1.333200 37 1 0 -0.435153 -3.531233 -0.567379 38 1 0 -0.997099 1.175198 -1.371458 39 1 0 -2.754335 0.001162 -2.537047 40 1 0 -5.985199 -1.234241 1.000781 41 1 0 -5.166156 -0.300278 -3.111870 42 1 0 -3.593454 2.113649 2.214432 43 1 0 3.090652 -1.315301 3.222506 44 1 0 -2.856910 4.391230 -1.192084 45 1 0 5.146231 -1.162959 2.202307 46 1 0 3.049891 0.079750 -1.331640 47 1 0 7.271343 -0.422576 1.214918 48 1 0 5.194709 0.816613 -2.340177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443018 0.000000 3 F 8.743268 4.676590 0.000000 4 O 4.605407 4.266534 6.290536 0.000000 5 N 5.066729 3.481427 6.087448 2.960044 0.000000 6 N 2.560455 5.323801 8.701387 3.096035 4.796468 7 N 5.960390 4.621173 6.403600 2.830840 1.353013 8 N 7.148892 4.674381 5.975370 4.776664 2.188781 9 N 9.351760 12.796449 15.735675 9.472023 11.021296 10 C 3.851079 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123274 6.368281 2.390936 3.829436 12 C 3.658205 2.931275 6.372476 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855208 14 C 3.924387 4.149431 6.405589 2.812785 5.018131 15 C 1.746808 4.154135 7.832641 3.017674 4.305172 16 C 5.227561 1.353762 3.587325 3.733146 3.357722 17 C 6.243755 3.614426 3.609843 2.744777 3.626948 18 C 2.535818 6.239705 9.955891 4.363793 5.637274 19 C 6.533466 2.333978 2.342982 4.863179 4.387723 20 C 7.389966 4.108542 2.353320 4.132245 4.599203 21 C 5.931039 3.538604 5.813709 4.191234 1.341681 22 C 1.716823 5.997307 10.136331 5.113727 5.851167 23 C 7.488392 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611394 11.107696 5.144635 6.581693 25 C 7.093369 5.156885 6.301892 4.038385 2.088110 26 C 4.710919 8.714449 12.415245 6.526080 7.760993 27 C 4.967476 8.005162 11.027505 4.824546 6.581301 28 C 6.084588 9.979797 13.511968 7.437810 8.762324 29 C 6.286457 9.364383 12.243242 5.993445 7.732799 30 C 6.762837 10.273229 13.435582 7.210832 8.751211 31 C 8.194578 11.665074 14.695571 8.437727 9.987372 32 H 2.779033 2.381540 6.067889 3.302794 4.077927 33 H 3.339756 3.899864 7.421090 2.562091 2.075131 34 H 3.327042 2.309026 6.395693 3.350386 2.059502 35 H 4.385494 4.992483 6.959893 2.519682 5.193943 36 H 4.792727 3.970012 5.478176 3.099254 5.152525 37 H 3.834286 4.668225 7.096926 3.841207 5.928413 38 H 5.211168 4.581480 6.361575 0.972319 2.492378 39 H 6.448614 4.490774 4.494517 2.324289 3.866876 40 H 6.940274 2.571228 2.606957 5.834925 5.072628 41 H 8.342749 5.191402 2.596015 4.751949 5.410392 42 H 5.805419 3.106826 5.822048 4.844743 2.128836 43 H 2.454235 6.804445 11.093913 6.153120 6.665271 44 H 8.042155 6.160200 6.756809 4.640650 3.128827 45 H 4.446119 8.707973 12.661335 7.039746 8.055940 46 H 4.891283 7.368311 10.096533 3.867767 5.865984 47 H 6.788082 10.848336 14.510090 8.485797 9.698853 48 H 7.106960 9.826697 12.352724 6.131575 7.994502 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967684 2.255850 0.000000 9 N 7.609552 10.663803 12.730582 0.000000 10 C 3.197271 2.982261 4.422408 10.315721 0.000000 11 C 2.488973 4.473401 5.862007 10.038163 1.558814 12 C 3.532714 2.428375 3.602885 10.317824 1.548875 13 C 4.647930 3.362817 4.199118 11.764849 1.535959 14 C 3.030568 5.405559 6.924621 10.115412 2.552607 15 C 1.295926 4.929146 6.480433 8.866423 2.545181 16 C 5.505948 4.193952 4.366869 12.869788 2.575183 17 C 5.471200 3.661112 4.525584 12.154470 2.547077 18 C 1.378694 6.016325 7.784946 6.865581 4.404419 19 C 6.838836 5.091016 4.839928 14.169355 3.864693 20 C 6.810639 4.649396 4.983383 13.511667 3.841328 21 C 6.033557 2.199837 1.321850 12.262834 3.532257 22 C 2.313115 6.493652 7.967130 7.770312 4.786896 23 C 7.377820 5.257272 5.110530 14.437724 4.329266 24 C 2.456036 6.720765 8.646492 5.390157 5.504958 25 C 6.433104 1.322148 1.354853 11.768109 4.084455 26 C 3.735056 7.952293 9.793070 4.831895 6.808660 27 C 2.834903 6.440413 8.542211 4.834451 5.529388 28 C 4.871593 8.793491 10.714902 3.509022 7.898498 29 C 4.217823 7.448497 9.580771 3.511581 6.821619 30 C 5.066451 8.570388 10.619550 2.595381 7.905907 31 C 6.468037 9.698376 11.763366 1.159612 9.226402 32 H 3.327088 4.964032 5.975635 10.936279 2.141834 33 H 2.940990 2.716490 4.200880 9.325667 2.162367 34 H 3.963693 3.304068 3.917953 10.955806 2.197212 35 H 2.798410 5.327313 7.104904 9.326720 2.824711 36 H 4.063839 5.509692 6.830699 11.074547 2.769643 37 H 3.273956 6.411376 7.882718 10.188227 3.500171 38 H 3.758886 2.000148 4.091346 9.619174 1.934403 39 H 5.238672 3.566868 4.853753 11.448885 2.708103 40 H 7.575185 5.908116 5.357149 15.012306 4.726863 41 H 7.550849 5.240314 5.595433 13.920337 4.710303 42 H 6.355513 3.227542 2.150854 12.858390 3.921050 43 H 3.355244 7.340113 8.712069 7.736555 5.803125 44 H 7.158296 2.101011 2.148986 11.969029 4.924220 45 H 4.091358 8.411449 10.104165 5.634152 7.119309 46 H 2.461071 5.629273 7.798241 5.654204 4.722907 47 H 5.835865 9.773883 11.635149 3.488798 8.888248 48 H 4.850071 7.532915 9.720936 3.493037 7.133043 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081567 0.000000 15 C 1.507025 2.892267 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859431 4.490452 17 C 3.557831 3.644798 1.394750 3.618239 4.906227 18 C 3.671335 4.390754 5.883859 4.291003 2.217237 19 C 4.450756 4.387592 2.448620 4.880443 5.828767 20 C 4.735816 4.804305 2.438019 4.683212 6.161376 21 C 4.826927 2.529375 3.452470 6.031755 5.404830 22 C 3.915543 4.534743 6.174734 4.771415 2.436475 23 C 5.073289 5.078186 2.793414 5.202024 6.525054 24 C 4.936923 5.496834 7.012077 5.346380 3.584050 25 C 5.612071 3.472981 4.080618 6.529612 6.168960 26 C 6.158957 6.675951 8.318078 6.586649 4.723079 27 C 5.214417 5.678846 6.994701 5.425129 4.119272 28 C 7.350359 7.785752 9.413000 7.668713 5.971555 29 C 6.575384 6.946432 8.261456 6.692288 5.504191 30 C 7.531144 7.905109 9.390061 7.716547 6.299792 31 C 8.911610 9.227505 10.690913 9.029907 7.717183 32 H 1.093884 2.827333 2.628893 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175629 2.618879 34 H 2.743002 1.089171 2.866601 4.223857 3.054080 35 H 2.164646 4.179443 3.549316 1.090393 2.748822 36 H 2.171201 4.246903 2.712321 1.092620 3.446459 37 H 2.164334 4.705797 4.022627 1.092554 2.726857 38 H 3.222408 2.419339 2.720796 3.771883 3.750706 39 H 3.737915 3.885608 2.128408 3.606934 4.928007 40 H 5.167163 5.066203 3.424111 5.667734 6.473074 41 H 5.614693 5.714456 3.422377 5.379474 7.016628 42 H 4.981814 2.865564 3.745387 6.269527 5.555489 43 H 4.951031 5.405472 7.173814 5.815564 3.496365 44 H 6.468585 4.456013 4.879425 7.253676 7.021186 45 H 6.341022 6.897338 8.601453 6.865043 4.848796 46 H 4.564513 5.031178 6.130398 4.701241 3.713344 47 H 8.288517 8.712957 10.405917 8.628129 6.867542 48 H 7.040398 7.345899 8.495961 7.042691 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791234 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491770 4.159122 6.818405 4.215579 4.791894 22 C 6.646791 7.273686 1.367406 8.001187 8.542296 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890906 7.762438 1.475678 9.245000 9.135365 25 C 4.666035 4.190044 7.299437 5.280016 4.851729 26 C 9.115335 9.127098 2.510761 10.481131 10.494481 27 C 8.058930 7.517315 2.482092 9.366381 8.896027 28 C 10.301870 10.113303 3.780892 11.660622 11.493871 29 C 9.375984 8.681289 3.761776 10.665396 10.048629 30 C 10.420909 9.916497 4.270238 11.746653 11.294466 31 C 11.767706 11.135096 5.705980 13.078516 12.502739 32 H 2.754502 3.835479 4.311137 3.979365 4.804526 33 H 4.136648 4.474072 3.596592 5.461205 5.726623 34 H 2.925428 4.168176 4.666849 4.207788 5.167323 35 H 4.583823 3.832191 4.100560 5.607217 4.993666 36 H 3.406245 2.990236 5.353788 4.191229 3.845351 37 H 4.579321 4.618844 4.323584 5.545397 5.575178 38 H 3.999824 2.888767 4.900298 5.050713 4.202133 39 H 3.348938 1.083057 6.579397 3.865515 2.147202 40 H 2.151803 3.864852 8.640555 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398482 1.083084 42 H 3.389189 4.640287 7.065893 4.039999 5.153820 43 H 7.562929 8.310614 2.211318 8.906851 9.566118 44 H 5.551188 4.730318 8.029457 6.047684 5.283383 45 H 9.255990 9.530187 2.741044 10.622072 10.870138 46 H 7.278559 6.543917 2.668203 8.543990 7.914411 47 H 11.243186 11.149544 4.656573 12.609536 12.527833 48 H 9.700009 8.750826 4.629251 10.935664 10.086059 21 22 23 24 25 21 C 0.000000 22 C 6.867590 0.000000 23 C 4.793936 8.835900 0.000000 24 C 7.817000 2.539588 9.776609 0.000000 25 C 2.088616 7.704305 5.338470 7.997308 0.000000 26 C 8.938952 3.035940 11.084368 1.399933 9.195442 27 C 7.884261 3.763270 9.710483 1.399827 7.702732 28 C 9.965299 4.416114 12.180645 2.421252 10.009199 29 C 9.027845 4.946906 10.939489 2.420815 8.652350 30 C 10.006961 5.211784 12.117222 2.794780 9.764368 31 C 11.236756 6.623736 13.388200 4.230547 10.841730 32 H 4.831101 4.224015 4.836639 5.693118 5.969599 33 H 3.243400 3.829502 6.113357 4.585529 3.882363 34 H 2.647155 4.489159 5.156184 5.921511 4.135069 35 H 6.336597 4.874083 5.750353 4.904313 6.507989 36 H 6.022281 5.793400 4.349352 6.405503 6.493232 37 H 6.910334 4.662604 5.961440 5.391953 7.551032 38 H 3.710295 5.646818 5.099102 5.568630 3.194233 39 H 4.615873 7.252680 3.371002 7.380110 4.214265 40 H 4.697758 8.506245 2.160709 9.964707 6.002130 41 H 5.603694 9.413101 2.143075 9.806602 5.336370 42 H 1.080393 6.910492 4.872218 8.184685 3.148067 43 H 7.604645 1.079786 9.805181 2.944073 8.506706 44 H 3.132449 8.545018 5.901570 8.591546 1.080254 45 H 9.156163 2.749303 11.340008 2.161333 9.637421 46 H 7.197606 4.021167 8.793298 2.144979 6.898987 47 H 10.864981 5.081478 13.177749 3.404590 10.970296 48 H 9.296375 5.885195 11.079639 3.404221 8.682599 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519129 8.387943 33 H 5.726470 4.789488 6.796202 6.024973 6.925603 34 H 6.986973 6.324489 8.191583 7.632481 8.477375 35 H 6.201698 4.737560 7.149406 5.917448 7.029281 36 H 7.666861 6.402990 8.731531 7.639941 8.721947 37 H 6.497225 5.641551 7.608493 6.888039 7.781214 38 H 6.926357 5.151287 7.762809 6.223341 7.459305 39 H 8.772876 6.957414 9.651418 8.028829 9.322669 40 H 11.143013 10.193591 12.371236 11.519805 12.545807 41 H 11.188292 9.440404 12.115190 10.514617 11.810788 42 H 9.238828 8.418514 10.348171 9.620514 10.522943 43 H 2.934096 4.300160 4.263565 5.301772 5.288121 44 H 9.792648 8.146951 10.498729 8.976889 10.127198 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238657 3.322207 0.000000 34 H 9.840973 2.599027 1.779351 0.000000 35 H 8.278161 3.058740 4.261109 4.720131 0.000000 36 H 10.008283 2.496808 4.737948 4.537820 1.776506 37 H 9.099732 2.478569 4.893219 4.857087 1.774729 38 H 8.624274 4.034606 2.557309 3.475649 3.466684 39 H 10.472445 4.285700 4.507767 4.622787 3.501481 40 H 13.904320 4.514569 6.141126 4.681949 6.487704 41 H 12.955652 5.777852 6.575294 6.168818 5.545196 42 H 11.801483 4.751562 3.639197 2.544053 6.734005 43 H 6.629017 5.160644 4.661186 5.263383 5.932402 44 H 11.108796 6.907181 4.771611 5.186596 7.116741 45 H 4.584772 6.835421 5.986975 7.042427 6.638838 46 H 4.601056 5.573719 4.243844 5.789860 3.927071 47 H 2.673484 8.952191 7.713025 9.050992 8.152402 48 H 2.675298 8.048726 6.475204 8.136707 6.159166 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807580 0.000000 39 H 3.114180 4.662190 2.413469 0.000000 40 H 5.007825 6.207923 6.026114 4.947820 0.000000 41 H 4.500210 6.268644 4.752589 2.497633 4.296163 42 H 6.248710 7.041167 4.525522 5.267188 4.289727 43 H 6.833330 5.630709 6.634516 8.310800 9.344180 44 H 7.180132 8.307863 3.719399 4.592618 6.800057 45 H 7.953063 6.665713 7.481930 9.286312 11.196315 46 H 5.601873 5.076301 4.192818 5.928593 9.423354 47 H 9.703383 8.498847 8.809617 10.713123 13.283092 48 H 7.904892 7.330889 6.277379 7.993186 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055570 0.000000 43 H 10.456074 7.579656 0.000000 44 H 5.570318 4.163438 9.350219 0.000000 45 H 11.633143 9.333723 2.299874 10.316063 0.000000 46 H 8.415288 7.800346 4.763201 7.314275 4.292755 47 H 13.169185 11.201574 4.722875 11.469432 2.457479 48 H 10.449425 9.982914 6.317876 8.883950 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410875994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989166819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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= 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000168 -0.000001889 -0.000001162 2 9 0.000000103 -0.000001280 -0.000000426 3 9 -0.000000039 0.000000935 -0.000000232 4 8 -0.000000135 0.000000882 0.000000244 5 7 0.000000080 -0.000000530 0.000001765 6 7 0.000000088 -0.000000095 -0.000000818 7 7 0.000000084 0.000000486 0.000002104 8 7 -0.000000045 -0.000000615 0.000002797 9 7 -0.000000115 0.000001168 0.000000361 10 6 -0.000000007 0.000000070 -0.000000126 11 6 -0.000000010 -0.000000234 -0.000000950 12 6 0.000000021 -0.000000703 0.000000708 13 6 -0.000000042 0.000000312 -0.000000139 14 6 -0.000000032 0.000000591 -0.000001738 15 6 0.000000012 -0.000000639 -0.000000918 16 6 0.000000017 -0.000000344 -0.000000310 17 6 -0.000000094 0.000001203 0.000000083 18 6 0.000000055 -0.000000773 -0.000000756 19 6 0.000000103 -0.000000189 -0.000000223 20 6 -0.000000037 0.000001469 0.000000013 21 6 -0.000000091 -0.000000955 0.000001998 22 6 0.000000126 -0.000001724 -0.000000980 23 6 -0.000000146 0.000000757 -0.000000296 24 6 0.000000024 -0.000000343 -0.000000518 25 6 -0.000000008 0.000000246 0.000002687 26 6 0.000000016 -0.000000835 -0.000000674 27 6 -0.000000078 0.000000477 -0.000000138 28 6 0.000000006 -0.000000529 -0.000000217 29 6 -0.000000227 0.000000925 -0.000000033 30 6 -0.000000098 0.000000425 -0.000000079 31 6 0.000000198 0.000000942 0.000000034 32 1 0.000000055 -0.000000732 -0.000001272 33 1 0.000000083 -0.000000779 0.000000839 34 1 0.000000097 -0.000001426 0.000000495 35 1 -0.000000081 0.000001173 -0.000001452 36 1 -0.000000039 0.000000937 -0.000001741 37 1 -0.000000035 0.000000391 -0.000002384 38 1 -0.000000018 0.000000932 0.000000966 39 1 -0.000000115 0.000001750 0.000000235 40 1 0.000000021 -0.000000736 -0.000000491 41 1 -0.000000171 0.000002155 0.000000115 42 1 0.000000139 -0.000001582 0.000001708 43 1 0.000000153 -0.000002312 -0.000001037 44 1 -0.000000066 0.000000816 0.000003301 45 1 0.000000125 -0.000001505 -0.000001034 46 1 -0.000000049 0.000000896 -0.000000043 47 1 0.000000103 -0.000000817 -0.000000588 48 1 -0.000000098 0.000001630 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000065 Search for a local minimum. Step number 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 19 51 DE= -4.96D-11 DEPred=-4.45D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00091 0.00297 0.00323 0.00460 0.00633 Eigenvalues --- 0.00779 0.01050 0.01250 0.01516 0.01587 Eigenvalues --- 0.01815 0.01845 0.01995 0.02081 0.02103 Eigenvalues --- 0.02151 0.02163 0.02177 0.02195 0.02210 Eigenvalues --- 0.02215 0.02218 0.02226 0.02244 0.02274 Eigenvalues --- 0.02276 0.02287 0.02308 0.02334 0.02496 Eigenvalues --- 0.02524 0.02794 0.03095 0.03449 0.03876 Eigenvalues --- 0.04921 0.05127 0.05214 0.05599 0.05632 Eigenvalues --- 0.05705 0.05807 0.06401 0.06454 0.06750 Eigenvalues --- 0.08134 0.08166 0.08383 0.09372 0.12518 Eigenvalues --- 0.14054 0.15125 0.15230 0.15972 0.15999 Eigenvalues --- 0.15999 0.16002 0.16003 0.16013 0.16022 Eigenvalues --- 0.16056 0.16120 0.16154 0.16479 0.17371 Eigenvalues --- 0.17708 0.19172 0.20772 0.21955 0.22270 Eigenvalues --- 0.22766 0.22942 0.23180 0.23921 0.24169 Eigenvalues --- 0.24250 0.24692 0.24832 0.24991 0.25034 Eigenvalues --- 0.25359 0.25593 0.25934 0.26946 0.27745 Eigenvalues --- 0.28864 0.29596 0.30041 0.31345 0.31520 Eigenvalues --- 0.32375 0.32752 0.33638 0.33970 0.34517 Eigenvalues --- 0.34584 0.34718 0.34831 0.34934 0.35164 Eigenvalues --- 0.35476 0.35496 0.35522 0.35631 0.35685 Eigenvalues --- 0.35787 0.35856 0.36013 0.36119 0.36345 Eigenvalues --- 0.36790 0.40326 0.41406 0.42031 0.42700 Eigenvalues --- 0.43214 0.43474 0.44553 0.45907 0.46547 Eigenvalues --- 0.46729 0.47063 0.47500 0.47788 0.47836 Eigenvalues --- 0.48031 0.49835 0.50470 0.51298 0.51893 Eigenvalues --- 0.53022 0.53434 0.54727 0.55926 0.61177 Eigenvalues --- 0.63349 0.65206 1.28372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.11745575D-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: 0.38406 0.61594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 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3.14060 D97 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D98 -0.00265 -0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 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 0.000027 0.000004 NO Predicted change in Energy=-4.299356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716873 2.594893 2 9 0 -3.549011 -0.961878 1.776661 3 9 0 -6.994108 -0.947352 -1.385868 4 8 0 -0.814747 0.224933 -1.275974 5 7 0 -2.101902 2.015405 0.698691 6 7 0 1.550928 -1.060918 0.252292 7 7 0 -1.836197 2.723545 -0.423175 8 7 0 -3.642109 3.569119 0.631599 9 7 0 8.616246 1.014755 -1.665549 10 6 0 -1.510492 -0.227555 -0.142384 11 6 0 -0.881038 -1.589883 0.279218 12 6 0 -1.350826 0.812438 0.994248 13 6 0 -2.997669 -0.432028 -0.467444 14 6 0 -0.814500 -2.562922 -0.902291 15 6 0 0.484313 -1.420835 0.894332 16 6 0 -3.942817 -0.785176 0.493553 17 6 0 -3.470370 -0.263532 -1.768786 18 6 0 2.651576 -0.990974 1.079624 19 6 0 -5.287139 -0.963901 0.218983 20 6 0 -4.810635 -0.433408 -2.097502 21 6 0 -3.185556 2.525976 1.302943 22 6 0 2.407049 -1.309683 2.386693 23 6 0 -5.697940 -0.780524 -1.092146 24 6 0 3.945297 -0.575427 0.504097 25 6 0 -2.786465 3.642794 -0.416290 26 6 0 5.143789 -0.717348 1.213525 27 6 0 3.978005 -0.023396 -0.781869 28 6 0 6.346646 -0.308179 0.660821 29 6 0 5.176107 0.387189 -1.344909 30 6 0 6.366442 0.247977 -0.623228 31 6 0 7.610790 0.671976 -1.200510 32 1 0 -1.537711 -2.008204 1.047574 33 1 0 -0.294329 1.072319 1.085258 34 1 0 -1.710213 0.424354 1.946364 35 1 0 -0.148931 -2.172579 -1.672750 36 1 0 -1.807669 -2.710412 -1.333197 37 1 0 -0.435146 -3.531220 -0.567383 38 1 0 -0.997086 1.175219 -1.371433 39 1 0 -2.754327 0.001192 -2.537040 40 1 0 -5.985197 -1.234263 1.000763 41 1 0 -5.166144 -0.300253 -3.111875 42 1 0 -3.593508 2.113606 2.214412 43 1 0 3.090656 -1.315299 3.222508 44 1 0 -2.856912 4.391239 -1.192058 45 1 0 5.146231 -1.162894 2.202331 46 1 0 3.049901 0.079687 -1.331667 47 1 0 7.271342 -0.422527 1.214931 48 1 0 5.194719 0.816534 -2.340215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605402 4.266533 6.290536 0.000000 5 N 5.066727 3.481431 6.087446 2.960044 0.000000 6 N 2.560455 5.323804 8.701385 3.096034 4.796478 7 N 5.960382 4.621185 6.403617 2.830845 1.353013 8 N 7.148895 4.674373 5.975332 4.776650 2.188781 9 N 9.351762 12.796460 15.735668 9.472023 11.021326 10 C 3.851078 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123269 6.368280 2.390936 3.829435 12 C 3.658203 2.931277 6.372476 2.405504 1.448654 13 C 5.009062 2.370807 4.132867 2.418774 2.855206 14 C 3.924389 4.149419 6.405581 2.812788 5.018130 15 C 1.746809 4.154136 7.832642 3.017671 4.305174 16 C 5.227564 1.353762 3.587325 3.733145 3.357723 17 C 6.243757 3.614425 3.609843 2.744777 3.626942 18 C 2.535818 6.239711 9.955892 4.363790 5.637285 19 C 6.533471 2.333978 2.342982 4.863179 4.387724 20 C 7.389969 4.108542 2.353320 4.132245 4.599197 21 C 5.931045 3.538593 5.813672 4.191222 1.341681 22 C 1.716823 5.997313 10.136334 5.113722 5.851171 23 C 7.488396 3.588989 1.339461 4.989019 4.894467 24 C 3.983695 7.611401 11.107695 5.144633 6.581709 25 C 7.093365 5.156890 6.301887 4.038378 2.088110 26 C 4.710920 8.714453 12.415244 6.526075 7.760994 27 C 4.967477 8.005174 11.027502 4.824550 6.581340 28 C 6.084589 9.979803 13.511966 7.437805 8.762331 29 C 6.286458 9.364394 12.243236 5.993447 7.732840 30 C 6.762839 10.273239 13.435577 7.210831 8.751235 31 C 8.194580 11.665085 14.695565 8.437726 9.987400 32 H 2.779035 2.381532 6.067892 3.302795 4.077924 33 H 3.339751 3.899866 7.421090 2.562092 2.075130 34 H 3.327043 2.309029 6.395693 3.350386 2.059503 35 H 4.385497 4.992472 6.959880 2.519684 5.193942 36 H 4.792728 3.969995 5.478166 3.099261 5.152523 37 H 3.834289 4.668214 7.096920 3.841209 5.928413 38 H 5.211156 4.581485 6.361587 0.972319 2.492377 39 H 6.448615 4.490774 4.494517 2.324289 3.866869 40 H 6.940280 2.571228 2.606957 5.834924 5.072630 41 H 8.342752 5.191402 2.596015 4.751948 5.410385 42 H 5.805431 3.106800 5.821989 4.844728 2.128835 43 H 2.454234 6.804452 11.093917 6.153116 6.665276 44 H 8.042149 6.160208 6.756812 4.640645 3.128827 45 H 4.446120 8.707976 12.661337 7.039739 8.055926 46 H 4.891284 7.368325 10.096528 3.867777 5.866041 47 H 6.788083 10.848340 14.510088 8.485790 9.698851 48 H 7.106961 9.826711 12.352716 6.131581 7.994556 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967693 2.255850 0.000000 9 N 7.609550 10.663819 12.730630 0.000000 10 C 3.197273 2.982267 4.422394 10.315725 0.000000 11 C 2.488973 4.473404 5.861995 10.038160 1.558814 12 C 3.532724 2.428374 3.602884 10.317848 1.548875 13 C 4.647930 3.362828 4.199092 11.764849 1.535959 14 C 3.030565 5.405566 6.924602 10.115400 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545181 16 C 5.505949 4.193967 4.366848 12.869792 2.575182 17 C 5.471198 3.661123 4.525545 12.154463 2.547077 18 C 1.378694 6.016325 7.784962 6.865582 4.404421 19 C 6.838836 5.091033 4.839901 14.169356 3.864693 20 C 6.810637 4.649409 4.983339 13.511658 3.841328 21 C 6.033569 2.199837 1.321850 12.262882 3.532244 22 C 2.313114 6.493645 7.967143 7.770316 4.786895 23 C 7.377819 5.257288 5.110492 14.437719 4.329266 24 C 2.456036 6.720768 8.646516 5.390158 5.504960 25 C 6.433108 1.322148 1.354853 11.768138 4.084450 26 C 3.735059 7.952279 9.793081 4.831895 6.808659 27 C 2.834898 6.440442 8.542259 4.834452 5.529397 28 C 4.871594 8.793482 10.714920 3.509022 7.898498 29 C 4.217819 7.448528 9.580824 3.511581 6.821627 30 C 5.066450 8.570399 10.619589 2.595381 7.905911 31 C 6.468036 9.698389 11.763409 1.159612 9.226406 32 H 3.327088 4.964035 5.975622 10.936277 2.141834 33 H 2.941005 2.716482 4.200886 9.325696 2.162367 34 H 3.963704 3.304068 3.917955 10.955832 2.197212 35 H 2.798409 5.327319 7.104886 9.326708 2.824709 36 H 4.063838 5.509704 6.830673 11.074536 2.769644 37 H 3.273950 6.411382 7.882702 10.188207 3.500171 38 H 3.758878 2.000153 4.091337 9.619169 1.934405 39 H 5.238670 3.566874 4.853714 11.448875 2.708104 40 H 7.575186 5.908134 5.357128 15.012310 4.726863 41 H 7.550847 5.240325 5.595384 13.920323 4.710303 42 H 6.355528 3.227542 2.150855 12.858447 3.921030 43 H 3.355244 7.340106 8.712088 7.736562 5.803125 44 H 7.158297 2.101011 2.148986 11.969052 4.924218 45 H 4.091364 8.411420 10.104160 5.634151 7.119306 46 H 2.461062 5.629325 7.798304 5.654204 4.722920 47 H 5.835868 9.773864 11.635158 3.488798 8.888246 48 H 4.850065 7.532962 9.721005 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529295 0.000000 14 C 1.532056 3.908652 3.081563 0.000000 15 C 1.507025 2.892270 3.867347 2.493819 0.000000 16 C 3.173009 3.085690 1.393390 3.859421 4.490453 17 C 3.557833 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390764 5.883860 4.291001 2.217238 19 C 4.450754 4.387593 2.448620 4.880432 5.828768 20 C 4.735818 4.804303 2.438019 4.683210 6.161376 21 C 4.826916 2.529375 3.452442 6.031737 5.404833 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073288 5.078185 2.793414 5.202016 6.525055 24 C 4.936922 5.496849 7.012078 5.346376 3.584050 25 C 5.612067 3.472980 4.080612 6.529606 6.168959 26 C 6.158960 6.675954 8.318077 6.586655 4.723081 27 C 5.214412 5.678878 6.994704 5.425109 4.119269 28 C 7.350361 7.785759 9.412999 7.668716 5.971557 29 C 6.575379 6.946464 8.261458 6.692268 5.504188 30 C 7.531142 7.905130 9.390061 7.716538 6.299791 31 C 8.911607 9.227528 10.690913 9.029896 7.717182 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842754 1.091791 3.461501 4.175633 2.618884 34 H 2.743001 1.089171 2.866601 4.223855 3.054085 35 H 2.164646 4.179445 3.549308 1.090393 2.748823 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419336 2.720804 3.771887 3.750697 39 H 3.737920 3.885606 2.128409 3.606940 4.928008 40 H 5.167160 5.066204 3.424111 5.667721 6.473075 41 H 5.614695 5.714454 3.422377 5.379474 7.016628 42 H 4.981797 2.865564 3.745347 6.269500 5.555493 43 H 4.951031 5.405477 7.173815 5.815563 3.496365 44 H 6.468583 4.456012 4.879424 7.253673 7.021183 45 H 6.341029 6.897330 8.601452 6.865061 4.848801 46 H 4.564504 5.031223 6.130403 4.701207 3.713338 47 H 8.288520 8.712957 10.405915 8.628137 6.867544 48 H 7.040390 7.345940 8.495964 7.042661 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791232 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390403 8.129551 2.423753 0.000000 21 C 3.491745 4.159086 6.818425 4.215550 4.791853 22 C 6.646795 7.273685 1.367406 8.001191 8.542296 23 C 2.365358 2.384783 8.629907 1.386161 1.385113 24 C 7.890910 7.762435 1.475678 9.245003 9.135362 25 C 4.666035 4.190031 7.299442 5.280017 4.851717 26 C 9.115337 9.127095 2.510762 10.481133 10.494479 27 C 8.058936 7.517311 2.482092 9.366384 8.896022 28 C 10.301872 10.113298 3.780893 11.660624 11.493866 29 C 9.375989 8.681284 3.761776 10.665398 10.048622 30 C 10.420913 9.916492 4.270238 11.746655 11.294459 31 C 11.767710 11.135090 5.705981 13.078518 12.502731 32 H 2.754500 3.835484 4.311138 3.979364 4.804530 33 H 4.136649 4.474070 3.596605 5.461206 5.726621 34 H 2.925430 4.168174 4.666861 4.207789 5.167322 35 H 4.583811 3.832184 4.100560 5.607203 4.993657 36 H 3.406231 2.990239 5.353788 4.191213 3.845349 37 H 4.579313 4.618846 4.323579 5.545389 5.575178 38 H 3.999832 2.888777 4.900286 5.050724 4.202144 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163535 8.897332 3.398482 1.083084 42 H 3.389145 4.640238 7.065920 4.039946 5.153763 43 H 7.562934 8.310614 2.211319 8.906857 9.566120 44 H 5.551193 4.730311 8.029458 6.047690 5.283378 45 H 9.255992 9.530186 2.741046 10.622075 10.870138 46 H 7.278566 6.543914 2.668202 8.543993 7.914405 47 H 11.243187 11.149539 4.656573 12.609537 12.527829 48 H 9.700015 8.750820 4.629251 10.935666 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793899 8.835903 0.000000 24 C 7.817028 2.539589 9.776609 0.000000 25 C 2.088616 7.704306 5.338465 7.997320 0.000000 26 C 8.938967 3.035940 11.084367 1.399933 9.195437 27 C 7.884310 3.763273 9.710481 1.399827 7.702769 28 C 9.965322 4.416115 12.180643 2.421252 10.009200 29 C 9.027898 4.946910 10.939486 2.420815 8.652390 30 C 10.007002 5.211787 12.117219 2.794780 9.764390 31 C 11.236801 6.623739 13.388196 4.230548 10.841756 32 H 4.831086 4.224015 4.836642 5.693118 5.969595 33 H 3.243408 3.829506 6.113356 4.585548 3.882361 34 H 2.647158 4.489167 5.156184 5.921528 4.135071 35 H 6.336581 4.874085 5.750340 4.904310 6.507982 36 H 6.022256 5.793399 4.349342 6.405500 6.493226 37 H 6.910319 4.662603 5.961435 5.391944 7.551027 38 H 3.710287 5.646803 5.099114 5.568620 3.194229 39 H 4.615838 7.252678 3.371003 7.380106 4.214247 40 H 4.697734 8.506250 2.160709 9.964711 6.002134 41 H 5.603652 9.413101 2.143075 9.806597 5.336354 42 H 1.080393 6.910519 4.872160 8.184721 3.148067 43 H 7.604668 1.079786 9.805185 2.944076 8.506709 44 H 3.132450 8.545014 5.901572 8.591552 1.080254 45 H 9.156164 2.749300 11.340010 2.161333 9.637400 46 H 7.197668 4.021170 8.793296 2.144979 6.899044 47 H 10.864996 5.081478 13.177748 3.404590 10.970287 48 H 9.296441 5.885199 11.079634 3.404221 8.682657 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140802 8.074822 7.519125 8.387942 33 H 5.726473 4.789530 6.796211 6.025014 6.925629 34 H 6.986979 6.324521 8.191594 7.632514 8.477398 35 H 6.201707 4.737538 7.149410 5.917426 7.029272 36 H 7.666868 6.402972 8.731535 7.639922 8.721938 37 H 6.497232 5.641520 7.608495 6.888008 7.781198 38 H 6.926338 5.151291 7.762792 6.223344 7.459298 39 H 8.772871 6.957408 9.651411 8.028820 9.322660 40 H 11.143016 10.193595 12.371239 11.519809 12.545811 41 H 11.188288 9.440395 12.115183 10.514605 11.810777 42 H 9.238854 8.418568 10.348205 9.620573 10.522992 43 H 2.934094 4.300167 4.263567 5.301780 5.288127 44 H 9.792636 8.146985 10.498723 8.976925 10.127214 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405646 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238685 3.322204 0.000000 34 H 9.840998 2.599022 1.779351 0.000000 35 H 8.278151 3.058740 4.261116 4.720131 0.000000 36 H 10.008273 2.496806 4.737951 4.537815 1.776506 37 H 9.099714 2.478571 4.893223 4.857086 1.774729 38 H 8.624268 4.034607 2.557300 3.475647 3.466686 39 H 10.472436 4.285707 4.507765 4.622786 3.501480 40 H 13.904324 4.514566 6.141127 4.681950 6.487689 41 H 12.955640 5.777858 6.575292 6.168816 5.545188 42 H 11.801537 4.751539 3.639209 2.544056 6.733982 43 H 6.629024 5.160644 4.661190 5.263391 5.932403 44 H 11.108816 6.907179 4.771607 5.186597 7.116736 45 H 4.584772 6.835429 5.986963 7.042422 6.638860 46 H 4.601056 5.573712 4.243904 5.789902 3.927031 47 H 2.673484 8.952195 7.713025 9.050996 8.152413 48 H 2.675298 8.048719 6.475257 8.136747 6.159132 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807582 0.000000 39 H 3.114192 4.662197 2.413478 0.000000 40 H 5.007806 6.207911 6.026124 4.947821 0.000000 41 H 4.500213 6.268647 4.752600 2.497633 4.296163 42 H 6.248671 7.041143 4.525512 5.267145 4.289679 43 H 6.833329 5.630707 6.634502 8.310799 9.344188 44 H 7.180131 8.307860 3.719397 4.592605 6.800067 45 H 7.953081 6.665737 7.481905 9.286310 11.196319 46 H 5.601843 5.076252 4.192836 5.928587 9.423359 47 H 9.703392 8.498857 8.809595 10.713116 13.283095 48 H 7.904864 7.330845 6.277392 7.993176 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055512 0.000000 43 H 10.456074 7.579690 0.000000 44 H 5.570309 4.163439 9.350217 0.000000 45 H 11.633143 9.333736 2.299864 10.316035 0.000000 46 H 8.415278 7.800409 4.763209 7.314330 4.292755 47 H 13.169178 11.201602 4.722874 11.469415 2.457478 48 H 10.449410 9.982983 6.317886 8.884006 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413027301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991317549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1510 416. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000033 -0.000001776 -0.000001364 2 9 -0.000000017 -0.000001239 -0.000000525 3 9 -0.000000009 0.000000938 -0.000000200 4 8 0.000000150 0.000000783 0.000000259 5 7 0.000000049 -0.000000437 0.000001538 6 7 0.000000185 -0.000000186 -0.000000665 7 7 0.000000142 0.000000087 0.000001900 8 7 0.000000046 -0.000000405 0.000002827 9 7 -0.000000105 0.000001212 0.000000367 10 6 -0.000000025 0.000000030 0.000000147 11 6 -0.000000114 -0.000000093 -0.000000978 12 6 0.000000109 -0.000000574 0.000000665 13 6 -0.000000045 0.000000326 -0.000000410 14 6 0.000000012 0.000000427 -0.000001898 15 6 0.000000080 -0.000000740 -0.000000737 16 6 -0.000000146 -0.000000523 0.000000096 17 6 -0.000000139 0.000001270 0.000000050 18 6 -0.000000229 -0.000000722 -0.000000959 19 6 0.000000215 -0.000000161 -0.000000249 20 6 -0.000000215 0.000001431 0.000000074 21 6 0.000000096 -0.000001007 0.000001898 22 6 0.000000304 -0.000001769 -0.000000847 23 6 -0.000000055 0.000000817 -0.000000434 24 6 0.000000120 -0.000000382 -0.000000479 25 6 -0.000000229 0.000000237 0.000003144 26 6 0.000000229 -0.000000827 -0.000000646 27 6 -0.000000032 0.000000644 -0.000000440 28 6 -0.000000102 -0.000000647 -0.000000167 29 6 -0.000000199 0.000000908 0.000000145 30 6 -0.000000038 0.000000559 -0.000000263 31 6 -0.000000035 0.000000799 0.000000123 32 1 0.000000159 -0.000000733 -0.000001300 33 1 0.000000043 -0.000000814 0.000000880 34 1 0.000000066 -0.000001408 0.000000441 35 1 -0.000000064 0.000001184 -0.000001459 36 1 -0.000000012 0.000000933 -0.000001726 37 1 -0.000000056 0.000000426 -0.000002379 38 1 -0.000000223 0.000000980 0.000000995 39 1 -0.000000083 0.000001761 0.000000244 40 1 0.000000022 -0.000000745 -0.000000486 41 1 -0.000000160 0.000002156 0.000000108 42 1 0.000000064 -0.000001470 0.000001736 43 1 0.000000213 -0.000002253 -0.000001032 44 1 -0.000000032 0.000000795 0.000003295 45 1 0.000000106 -0.000001584 -0.000001041 46 1 0.000000008 0.000000961 0.000000014 47 1 0.000000114 -0.000000877 -0.000000589 48 1 -0.000000135 0.000001709 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000923 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 0.000000068 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 19 52 DE= 2.64D-11 DEPred=-4.30D-11 R=-6.13D-01 Trust test=-6.13D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00181 0.00280 0.00353 0.00359 0.00602 Eigenvalues --- 0.00807 0.01047 0.01286 0.01505 0.01600 Eigenvalues --- 0.01768 0.01841 0.01975 0.02076 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02198 0.02210 Eigenvalues --- 0.02212 0.02220 0.02226 0.02243 0.02273 Eigenvalues --- 0.02276 0.02287 0.02312 0.02332 0.02497 Eigenvalues --- 0.02531 0.02794 0.03088 0.03454 0.03883 Eigenvalues --- 0.04924 0.05140 0.05191 0.05586 0.05633 Eigenvalues --- 0.05704 0.05890 0.06416 0.06515 0.06885 Eigenvalues --- 0.08150 0.08159 0.08395 0.09387 0.12475 Eigenvalues --- 0.14294 0.14580 0.15228 0.15973 0.15998 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16021 Eigenvalues --- 0.16061 0.16124 0.16140 0.16363 0.17251 Eigenvalues --- 0.17742 0.18958 0.20981 0.21887 0.22143 Eigenvalues --- 0.22749 0.22943 0.23046 0.23993 0.24163 Eigenvalues --- 0.24239 0.24585 0.24766 0.24991 0.25009 Eigenvalues --- 0.25357 0.25578 0.25925 0.26980 0.27713 Eigenvalues --- 0.28341 0.29609 0.29756 0.31394 0.31497 Eigenvalues --- 0.32335 0.32687 0.33328 0.33974 0.34517 Eigenvalues --- 0.34577 0.34717 0.34833 0.34935 0.35059 Eigenvalues --- 0.35474 0.35494 0.35520 0.35632 0.35664 Eigenvalues --- 0.35741 0.35848 0.35997 0.36141 0.36311 Eigenvalues --- 0.36801 0.40354 0.41396 0.42030 0.42652 Eigenvalues --- 0.43027 0.43578 0.44446 0.45841 0.46552 Eigenvalues --- 0.46634 0.46995 0.47497 0.47778 0.47864 Eigenvalues --- 0.48023 0.49376 0.50412 0.50508 0.51957 Eigenvalues --- 0.52960 0.53434 0.54829 0.55948 0.61082 Eigenvalues --- 0.63242 0.65213 1.28459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.77782655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71171 0.28829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 -0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 -0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.83084 -0.00000 -0.00000 -0.00000 -0.00001 -2.83085 D6 -0.74549 -0.00000 -0.00000 -0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.413950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716874 2.594893 2 9 0 -3.549015 -0.961873 1.776663 3 9 0 -6.994110 -0.947351 -1.385867 4 8 0 -0.814747 0.224928 -1.275975 5 7 0 -2.101900 2.015405 0.698687 6 7 0 1.550927 -1.060918 0.252292 7 7 0 -1.836200 2.723539 -0.423183 8 7 0 -3.642098 3.569128 0.631603 9 7 0 8.616245 1.014762 -1.665545 10 6 0 -1.510493 -0.227558 -0.142385 11 6 0 -0.881038 -1.589886 0.279219 12 6 0 -1.350826 0.812437 0.994246 13 6 0 -2.997671 -0.432031 -0.467445 14 6 0 -0.814499 -2.562926 -0.902290 15 6 0 0.484312 -1.420836 0.894333 16 6 0 -3.942820 -0.785174 0.493555 17 6 0 -3.470371 -0.263539 -1.768787 18 6 0 2.651575 -0.990974 1.079624 19 6 0 -5.287141 -0.963897 0.218984 20 6 0 -4.810636 -0.433414 -2.097503 21 6 0 -3.185546 2.525984 1.302946 22 6 0 2.407049 -1.309684 2.386693 23 6 0 -5.697942 -0.780524 -1.092146 24 6 0 3.945296 -0.575426 0.504096 25 6 0 -2.786462 3.642794 -0.416293 26 6 0 5.143789 -0.717356 1.213522 27 6 0 3.978003 -0.023384 -0.781865 28 6 0 6.346646 -0.308186 0.660819 29 6 0 5.176105 0.387203 -1.344904 30 6 0 6.366441 0.247980 -0.623226 31 6 0 7.610789 0.671981 -1.200507 32 1 0 -1.537711 -2.008206 1.047574 33 1 0 -0.294329 1.072316 1.085256 34 1 0 -1.710215 0.424354 1.946361 35 1 0 -0.148927 -2.172584 -1.672747 36 1 0 -1.807667 -2.710414 -1.333198 37 1 0 -0.435148 -3.531224 -0.567379 38 1 0 -0.997092 1.175213 -1.371438 39 1 0 -2.754326 0.001181 -2.537042 40 1 0 -5.985201 -1.234255 1.000765 41 1 0 -5.166145 -0.300262 -3.111877 42 1 0 -3.593494 2.113620 2.214419 43 1 0 3.090657 -1.315299 3.222507 44 1 0 -2.856911 4.391237 -1.192063 45 1 0 5.146231 -1.162912 2.202324 46 1 0 3.049898 0.079706 -1.331660 47 1 0 7.271343 -0.422542 1.214925 48 1 0 5.194717 0.816556 -2.340206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605402 4.266534 6.290536 0.000000 5 N 5.066727 3.481430 6.087447 2.960044 0.000000 6 N 2.560455 5.323807 8.701386 3.096032 4.796475 7 N 5.960383 4.621181 6.403611 2.830844 1.353013 8 N 7.148894 4.674376 5.975345 4.776655 2.188781 9 N 9.351761 12.796461 15.735670 9.472023 11.021321 10 C 3.851078 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123274 6.368282 2.390936 3.829436 12 C 3.658204 2.931277 6.372475 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855207 14 C 3.924388 4.149426 6.405585 2.812787 5.018131 15 C 1.746808 4.154140 7.832643 3.017670 4.305174 16 C 5.227567 1.353762 3.587325 3.733146 3.357723 17 C 6.243757 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239713 9.955892 4.363789 5.637282 19 C 6.533473 2.333978 2.342982 4.863179 4.387723 20 C 7.389970 4.108542 2.353320 4.132245 4.599200 21 C 5.931044 3.538596 5.813685 4.191227 1.341681 22 C 1.716823 5.997317 10.136335 5.113721 5.851171 23 C 7.488398 3.588989 1.339461 4.989019 4.894468 24 C 3.983694 7.611403 11.107696 5.144632 6.581706 25 C 7.093365 5.156889 6.301890 4.038381 2.088110 26 C 4.710919 8.714456 12.415245 6.526075 7.760995 27 C 4.967477 8.005175 11.027503 4.824548 6.581331 28 C 6.084588 9.979806 13.511967 7.437805 8.762331 29 C 6.286458 9.364395 12.243237 5.993446 7.732830 30 C 6.762838 10.273240 13.435578 7.210830 8.751231 31 C 8.194579 11.665086 14.695567 8.437726 9.987395 32 H 2.779035 2.381539 6.067894 3.302794 4.077926 33 H 3.339750 3.899865 7.421090 2.562092 2.075130 34 H 3.327045 2.309027 6.395692 3.350386 2.059503 35 H 4.385494 4.992479 6.959887 2.519684 5.193944 36 H 4.792729 3.970003 5.478171 3.099258 5.152523 37 H 3.834289 4.668219 7.096923 3.841209 5.928413 38 H 5.211159 4.581482 6.361581 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866872 40 H 6.940283 2.571228 2.606956 5.834925 5.072629 41 H 8.342752 5.191402 2.596015 4.751949 5.410389 42 H 5.805429 3.106809 5.822010 4.844734 2.128836 43 H 2.454235 6.804456 11.093919 6.153116 6.665276 44 H 8.042149 6.160205 6.756812 4.640647 3.128827 45 H 4.446119 8.707979 12.661337 7.039739 8.055931 46 H 4.891285 7.368325 10.096529 3.867774 5.866026 47 H 6.788082 10.848344 14.510089 8.485791 9.698854 48 H 7.106961 9.826711 12.352718 6.131579 7.994543 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967690 2.255851 0.000000 9 N 7.609551 10.663816 12.730618 0.000000 10 C 3.197272 2.982265 4.422400 10.315726 0.000000 11 C 2.488973 4.473403 5.862000 10.038161 1.558814 12 C 3.532722 2.428374 3.602885 10.317845 1.548875 13 C 4.647931 3.362825 4.199102 11.764850 1.535959 14 C 3.030565 5.405564 6.924610 10.115401 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505950 4.193962 4.366856 12.869793 2.575183 17 C 5.471198 3.661120 4.525561 12.154464 2.547077 18 C 1.378694 6.016324 7.784958 6.865582 4.404421 19 C 6.838837 5.091027 4.839910 14.169357 3.864693 20 C 6.810637 4.649405 4.983356 13.511659 3.841329 21 C 6.033566 2.199837 1.321850 12.262871 3.532249 22 C 2.313114 6.493647 7.967140 7.770315 4.786896 23 C 7.377820 5.257282 5.110506 14.437721 4.329266 24 C 2.456036 6.720767 8.646510 5.390158 5.504960 25 C 6.433107 1.322148 1.354853 11.768131 4.084452 26 C 3.735058 7.952283 9.793078 4.831895 6.808660 27 C 2.834900 6.440434 8.542246 4.834452 5.529395 28 C 4.871594 8.793486 10.714916 3.509022 7.898499 29 C 4.217820 7.448521 9.580811 3.511581 6.821626 30 C 5.066451 8.570398 10.619579 2.595381 7.905911 31 C 6.468037 9.698388 11.763399 1.159612 9.226407 32 H 3.327088 4.964034 5.975628 10.936278 2.141834 33 H 2.941001 2.716485 4.200884 9.325693 2.162367 34 H 3.963704 3.304068 3.917954 10.955830 2.197212 35 H 2.798406 5.327318 7.104894 9.326707 2.824711 36 H 4.063837 5.509699 6.830683 11.074536 2.769643 37 H 3.273952 6.411381 7.882708 10.188212 3.500171 38 H 3.758880 2.000151 4.091339 9.619173 1.934404 39 H 5.238668 3.566874 4.853730 11.448875 2.708103 40 H 7.575188 5.908127 5.357135 15.012312 4.726864 41 H 7.550846 5.240322 5.595403 13.920325 4.710303 42 H 6.355525 3.227542 2.150854 12.858434 3.921038 43 H 3.355244 7.340108 8.712083 7.736560 5.803126 44 H 7.158295 2.101010 2.148986 11.969046 4.924219 45 H 4.091362 8.411428 10.104162 5.634152 7.119306 46 H 2.461065 5.629311 7.798287 5.654204 4.722918 47 H 5.835867 9.773871 11.635157 3.488798 8.888248 48 H 4.850068 7.532951 9.720987 3.493037 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173012 3.085690 1.393390 3.859426 4.490455 17 C 3.557832 3.644797 1.394750 3.618239 4.906227 18 C 3.671335 4.390763 5.883861 4.291000 2.217238 19 C 4.450756 4.387592 2.448620 4.880438 5.828770 20 C 4.735818 4.804304 2.438019 4.683212 6.161377 21 C 4.826920 2.529375 3.452453 6.031744 5.404832 22 C 3.915543 4.534748 6.174737 4.771414 2.436475 23 C 5.073290 5.078185 2.793414 5.202020 6.525056 24 C 4.936922 5.496847 7.012078 5.346375 3.584050 25 C 5.612069 3.472980 4.080616 6.529609 6.168959 26 C 6.158959 6.675955 8.318078 6.586652 4.723080 27 C 5.214414 5.678872 6.994704 5.425113 4.119270 28 C 7.350360 7.785760 9.413000 7.668713 5.971556 29 C 6.575381 6.946458 8.261458 6.692272 5.504190 30 C 7.531143 7.905127 9.390062 7.716538 6.299791 31 C 8.911608 9.227525 10.690914 9.029897 7.717183 32 H 1.093884 2.827331 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618881 34 H 2.743002 1.089171 2.866600 4.223856 3.054085 35 H 2.164646 4.179445 3.549313 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419338 2.720800 3.771886 3.750699 39 H 3.737917 3.885607 2.128408 3.606936 4.928006 40 H 5.167163 5.066203 3.424111 5.667728 6.473078 41 H 5.614695 5.714455 3.422377 5.379475 7.016628 42 H 4.981804 2.865564 3.745362 6.269511 5.555493 43 H 4.951031 5.405478 7.173817 5.815562 3.496365 44 H 6.468584 4.456013 4.879426 7.253675 7.021183 45 H 6.341026 6.897333 8.601452 6.865054 4.848799 46 H 4.564508 5.031213 6.130402 4.701216 3.713341 47 H 8.288519 8.712960 10.405916 8.628133 6.867544 48 H 7.040394 7.345932 8.495965 7.042668 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491754 4.159099 6.818420 4.215560 4.791868 22 C 6.646798 7.273686 1.367406 8.001193 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890911 7.762435 1.475678 9.245004 9.135362 25 C 4.666036 4.190037 7.299440 5.280017 4.851723 26 C 9.115339 9.127095 2.510762 10.481135 10.494479 27 C 8.058936 7.517311 2.482092 9.366385 8.896022 28 C 10.301874 10.113299 3.780893 11.660625 11.493867 29 C 9.375990 8.681284 3.761776 10.665399 10.048623 30 C 10.420914 9.916493 4.270238 11.746656 11.294460 31 C 11.767711 11.135091 5.705981 13.078519 12.502732 32 H 2.754504 3.835483 4.311138 3.979368 4.804531 33 H 4.136649 4.474072 3.596602 5.461205 5.726623 34 H 2.925428 4.168174 4.666861 4.207788 5.167322 35 H 4.583818 3.832188 4.100556 5.607211 4.993662 36 H 3.406237 2.990237 5.353786 4.191221 3.845350 37 H 4.579316 4.618845 4.323581 5.545392 5.575178 38 H 3.999828 2.888772 4.900290 5.050718 4.202138 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389161 4.640257 7.065914 4.039965 5.153784 43 H 7.562937 8.310615 2.211319 8.906859 9.566121 44 H 5.551192 4.730316 8.029456 6.047688 5.283381 45 H 9.255994 9.530185 2.741045 10.622076 10.870137 46 H 7.278566 6.543914 2.668203 8.543994 7.914405 47 H 11.243190 11.149540 4.656573 12.609539 12.527830 48 H 9.700016 8.750821 4.629251 10.935667 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793911 8.835905 0.000000 24 C 7.817021 2.539588 9.776609 0.000000 25 C 2.088616 7.704306 5.338467 7.997316 0.000000 26 C 8.938964 3.035939 11.084368 1.399933 9.195438 27 C 7.884298 3.763273 9.710481 1.399827 7.702759 28 C 9.965317 4.416114 12.180644 2.421252 10.009200 29 C 9.027885 4.946909 10.939487 2.420815 8.652380 30 C 10.006992 5.211786 12.117220 2.794780 9.764385 31 C 11.236790 6.623738 13.388197 4.230548 10.841750 32 H 4.831093 4.224015 4.836644 5.693118 5.969598 33 H 3.243405 3.829505 6.113356 4.585545 3.882362 34 H 2.647156 4.489169 5.156183 5.921528 4.135070 35 H 6.336588 4.874081 5.750347 4.904307 6.507987 36 H 6.022265 5.793399 4.349347 6.405499 6.493228 37 H 6.910324 4.662603 5.961437 5.391947 7.551030 38 H 3.710289 5.646808 5.099107 5.568623 3.194230 39 H 4.615852 7.252678 3.371002 7.380104 4.214256 40 H 4.697742 8.506254 2.160709 9.964713 6.002132 41 H 5.603668 9.413101 2.143075 9.806597 5.336361 42 H 1.080393 6.910514 4.872181 8.184713 3.148067 43 H 7.604663 1.079786 9.805187 2.944075 8.506708 44 H 3.132449 8.545015 5.901572 8.591549 1.080254 45 H 9.156164 2.749300 11.340010 2.161333 9.637405 46 H 7.197652 4.021170 8.793297 2.144979 6.899029 47 H 10.864993 5.081477 13.177749 3.404591 10.970290 48 H 9.296424 5.885198 11.079635 3.404221 8.682642 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726474 4.789522 6.796211 6.025007 6.925626 34 H 6.986982 6.324516 8.191596 7.632510 8.477396 35 H 6.201700 4.737540 7.149405 5.917428 7.029271 36 H 7.666864 6.402975 8.731531 7.639924 8.721938 37 H 6.497230 5.641529 7.608494 6.888017 7.781202 38 H 6.926345 5.151292 7.762798 6.223345 7.459303 39 H 8.772870 6.957407 9.651411 8.028820 9.322660 40 H 11.143018 10.193597 12.371242 11.519811 12.545813 41 H 11.188287 9.440395 12.115183 10.514606 11.810778 42 H 9.238849 8.418555 10.348198 9.620559 10.522981 43 H 2.934094 4.300165 4.263565 5.301778 5.288125 44 H 9.792638 8.146975 10.498725 8.976915 10.127209 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238681 3.322204 0.000000 34 H 9.840996 2.599024 1.779351 0.000000 35 H 8.278150 3.058740 4.261115 4.720132 0.000000 36 H 10.008273 2.496808 4.737949 4.537817 1.776506 37 H 9.099719 2.478569 4.893222 4.857086 1.774729 38 H 8.624273 4.034606 2.557305 3.475648 3.466686 39 H 10.472436 4.285705 4.507767 4.622786 3.501480 40 H 13.904326 4.514571 6.141126 4.681949 6.487697 41 H 12.955641 5.777858 6.575294 6.168816 5.545192 42 H 11.801525 4.751549 3.639205 2.544055 6.733992 43 H 6.629022 5.160644 4.661189 5.263393 5.932399 44 H 11.108811 6.907180 4.771608 5.186597 7.116740 45 H 4.584772 6.835426 5.986967 7.042427 6.638849 46 H 4.601056 5.573715 4.243891 5.789895 3.927039 47 H 2.673484 8.952193 7.713028 9.051000 8.152405 48 H 2.675298 8.048722 6.475247 8.136741 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807582 0.000000 39 H 3.114185 4.662193 2.413474 0.000000 40 H 5.007815 6.207917 6.026119 4.947820 0.000000 41 H 4.500212 6.268646 4.752594 2.497633 4.296163 42 H 6.248686 7.041152 4.525515 5.267161 4.289696 43 H 6.833329 5.630708 6.634507 8.310798 9.344191 44 H 7.180131 8.307862 3.719397 4.592612 6.800063 45 H 7.953074 6.665729 7.481913 9.286307 11.196321 46 H 5.601849 5.076267 4.192833 5.928586 9.423360 47 H 9.703387 8.498854 8.809603 10.713115 13.283098 48 H 7.904869 7.330858 6.277391 7.993176 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055534 0.000000 43 H 10.456075 7.579683 0.000000 44 H 5.570315 4.163438 9.350217 0.000000 45 H 11.633142 9.333734 2.299865 10.316041 0.000000 46 H 8.415279 7.800394 4.763207 7.314313 4.292756 47 H 13.169179 11.201597 4.722873 11.469419 2.457479 48 H 10.449412 9.982967 6.317883 8.883990 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409942848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988233369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000196 -0.000001858 -0.000001163 2 9 0.000000119 -0.000001300 -0.000000444 3 9 -0.000000080 0.000000949 -0.000000250 4 8 -0.000000097 0.000000968 0.000000275 5 7 -0.000000026 -0.000000522 0.000001576 6 7 0.000000009 -0.000000177 -0.000000822 7 7 0.000000084 0.000000388 0.000002179 8 7 -0.000000047 -0.000000544 0.000002779 9 7 -0.000000056 0.000001174 0.000000325 10 6 -0.000000037 0.000000095 -0.000000074 11 6 -0.000000009 -0.000000215 -0.000001029 12 6 0.000000034 -0.000000721 0.000000737 13 6 -0.000000076 0.000000286 -0.000000006 14 6 -0.000000046 0.000000628 -0.000001691 15 6 0.000000021 -0.000000653 -0.000000950 16 6 0.000000089 -0.000000346 -0.000000387 17 6 -0.000000046 0.000001228 0.000000118 18 6 0.000000089 -0.000000830 -0.000000691 19 6 0.000000041 -0.000000202 -0.000000328 20 6 -0.000000067 0.000001477 -0.000000025 21 6 0.000000064 -0.000000968 0.000002056 22 6 0.000000092 -0.000001663 -0.000000960 23 6 -0.000000099 0.000000701 -0.000000146 24 6 0.000000052 -0.000000365 -0.000000528 25 6 0.000000008 0.000000224 0.000002693 26 6 0.000000077 -0.000000848 -0.000000704 27 6 -0.000000029 0.000000549 -0.000000144 28 6 0.000000054 -0.000000386 -0.000000592 29 6 0.000000056 0.000000928 0.000000099 30 6 0.000000020 0.000000434 -0.000000070 31 6 -0.000000242 0.000000810 0.000000247 32 1 0.000000039 -0.000000761 -0.000001256 33 1 0.000000057 -0.000000780 0.000000832 34 1 0.000000109 -0.000001392 0.000000452 35 1 -0.000000084 0.000001165 -0.000001450 36 1 -0.000000057 0.000000918 -0.000001750 37 1 -0.000000012 0.000000380 -0.000002403 38 1 -0.000000044 0.000000910 0.000000945 39 1 -0.000000139 0.000001794 0.000000210 40 1 0.000000052 -0.000000751 -0.000000506 41 1 -0.000000167 0.000002182 0.000000109 42 1 0.000000095 -0.000001615 0.000001714 43 1 0.000000150 -0.000002274 -0.000001040 44 1 -0.000000068 0.000000828 0.000003324 45 1 0.000000105 -0.000001538 -0.000001003 46 1 -0.000000091 0.000000910 -0.000000049 47 1 0.000000032 -0.000000833 -0.000000602 48 1 -0.000000124 0.000001615 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000000916 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 0.000000053 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 53 DE= -4.00D-11 DEPred=-9.41D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00194 0.00271 0.00285 0.00498 0.00592 Eigenvalues --- 0.00779 0.01034 0.01283 0.01503 0.01591 Eigenvalues --- 0.01775 0.01839 0.01963 0.02077 0.02103 Eigenvalues --- 0.02151 0.02162 0.02172 0.02194 0.02209 Eigenvalues --- 0.02213 0.02214 0.02225 0.02243 0.02273 Eigenvalues --- 0.02276 0.02287 0.02302 0.02336 0.02496 Eigenvalues --- 0.02532 0.02824 0.03099 0.03438 0.03869 Eigenvalues --- 0.04917 0.05146 0.05176 0.05582 0.05632 Eigenvalues --- 0.05703 0.05845 0.06397 0.06468 0.06914 Eigenvalues --- 0.08139 0.08155 0.08383 0.09346 0.12542 Eigenvalues --- 0.13625 0.14619 0.15222 0.15971 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16022 Eigenvalues --- 0.16062 0.16102 0.16146 0.16364 0.17152 Eigenvalues --- 0.17622 0.18936 0.20663 0.21850 0.22063 Eigenvalues --- 0.22699 0.22797 0.23038 0.23919 0.24128 Eigenvalues --- 0.24208 0.24636 0.24755 0.24989 0.25004 Eigenvalues --- 0.25362 0.25587 0.25928 0.26975 0.27554 Eigenvalues --- 0.28408 0.29487 0.29752 0.31348 0.31473 Eigenvalues --- 0.32339 0.32649 0.33298 0.33933 0.34517 Eigenvalues --- 0.34562 0.34705 0.34833 0.34932 0.35037 Eigenvalues --- 0.35471 0.35495 0.35520 0.35634 0.35662 Eigenvalues --- 0.35736 0.35846 0.35988 0.36127 0.36318 Eigenvalues --- 0.36768 0.40146 0.41401 0.42030 0.42640 Eigenvalues --- 0.43039 0.43584 0.44289 0.45814 0.46553 Eigenvalues --- 0.46648 0.46931 0.47425 0.47795 0.47828 Eigenvalues --- 0.48016 0.49286 0.50263 0.50447 0.51919 Eigenvalues --- 0.52968 0.53439 0.54751 0.55852 0.60989 Eigenvalues --- 0.63311 0.65155 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.53772554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93801078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.278917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752264 -1.716854 2.594899 2 9 0 -3.549020 -0.961907 1.776651 3 9 0 -6.994099 -0.947347 -1.385895 4 8 0 -0.814742 0.224955 -1.275953 5 7 0 -2.101918 2.015404 0.698717 6 7 0 1.550932 -1.060913 0.252294 7 7 0 -1.836196 2.723560 -0.423135 8 7 0 -3.642148 3.569093 0.631604 9 7 0 8.616255 1.014711 -1.665579 10 6 0 -1.510493 -0.227547 -0.142372 11 6 0 -0.881034 -1.589875 0.279223 12 6 0 -1.350840 0.812438 0.994271 13 6 0 -2.997667 -0.432023 -0.467444 14 6 0 -0.814491 -2.562909 -0.902290 15 6 0 0.484317 -1.420825 0.894337 16 6 0 -3.942819 -0.785189 0.493544 17 6 0 -3.470362 -0.263508 -1.768786 18 6 0 2.651581 -0.990965 1.079625 19 6 0 -5.287138 -0.963914 0.218963 20 6 0 -4.810625 -0.433383 -2.097511 21 6 0 -3.185596 2.525950 1.302946 22 6 0 2.407055 -1.309667 2.386696 23 6 0 -5.697933 -0.780518 -1.092165 24 6 0 3.945303 -0.575426 0.504092 25 6 0 -2.786480 3.642793 -0.416263 26 6 0 5.143790 -0.717302 1.213539 27 6 0 3.978017 -0.023450 -0.781897 28 6 0 6.346648 -0.308145 0.660828 29 6 0 5.176120 0.387123 -1.344944 30 6 0 6.366449 0.247954 -0.623247 31 6 0 7.610798 0.671941 -1.200535 32 1 0 -1.537706 -2.008201 1.047577 33 1 0 -0.294345 1.072322 1.085292 34 1 0 -1.710234 0.424343 1.946380 35 1 0 -0.148919 -2.172562 -1.672745 36 1 0 -1.807659 -2.710396 -1.333201 37 1 0 -0.435140 -3.531208 -0.567384 38 1 0 -0.997081 1.175241 -1.371402 39 1 0 -2.754315 0.001231 -2.537031 40 1 0 -5.985201 -1.234292 1.000735 41 1 0 -5.166129 -0.300213 -3.111884 42 1 0 -3.593564 2.113564 2.214401 43 1 0 3.090663 -1.315282 3.222510 44 1 0 -2.856918 4.391246 -1.192025 45 1 0 5.146227 -1.162803 2.202365 46 1 0 3.049917 0.079600 -1.331708 47 1 0 7.271339 -0.422458 1.214951 48 1 0 5.194737 0.816425 -2.340269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743284 4.676589 0.000000 4 O 4.605391 4.266534 6.290535 0.000000 5 N 5.066716 3.481440 6.087442 2.960042 0.000000 6 N 2.560455 5.323812 8.701386 3.096031 4.796491 7 N 5.960363 4.621200 6.403627 2.830847 1.353013 8 N 7.148890 4.674374 5.975292 4.776637 2.188782 9 N 9.351763 12.796479 15.735661 9.472023 11.021365 10 C 3.851072 2.894396 5.668721 1.404931 2.467396 11 C 2.836572 3.123265 6.368283 2.390936 3.829434 12 C 3.658193 2.931281 6.372472 2.405505 1.448653 13 C 5.009064 2.370808 4.132866 2.418774 2.855205 14 C 3.924394 4.149407 6.405581 2.812793 5.018131 15 C 1.746808 4.154141 7.832646 3.017665 4.305176 16 C 5.227571 1.353762 3.587325 3.733146 3.357727 17 C 6.243759 3.614426 3.609843 2.744777 3.626934 18 C 2.535818 6.239722 9.955894 4.363783 5.637294 19 C 6.533480 2.333978 2.342982 4.863179 4.387725 20 C 7.389976 4.108542 2.353320 4.132245 4.599189 21 C 5.931043 3.538590 5.813635 4.191211 1.341682 22 C 1.716823 5.997326 10.136341 5.113711 5.851171 23 C 7.488405 3.588989 1.339461 4.989019 4.894463 24 C 3.983695 7.611415 11.107695 5.144628 6.581729 25 C 7.093351 5.156899 6.301876 4.038371 2.088110 26 C 4.710919 8.714463 12.415246 6.526064 7.760992 27 C 4.967480 8.005195 11.027499 4.824555 6.581394 28 C 6.084589 9.979815 13.511965 7.437797 8.762338 29 C 6.286460 9.364417 12.243232 5.993453 7.732896 30 C 6.762840 10.273256 13.435573 7.210829 8.751268 31 C 8.194580 11.665103 14.695560 8.437725 9.987437 32 H 2.779038 2.381526 6.067901 3.302795 4.077920 33 H 3.339732 3.899868 7.421087 2.562094 2.075129 34 H 3.327040 2.309032 6.395688 3.350387 2.059503 35 H 4.385497 4.992464 6.959880 2.519692 5.193947 36 H 4.792734 3.969979 5.478164 3.099265 5.152520 37 H 3.834298 4.668196 7.096918 3.841214 5.928412 38 H 5.211139 4.581488 6.361589 0.972318 2.492374 39 H 6.448614 4.490774 4.494517 2.324288 3.866857 40 H 6.940292 2.571229 2.606955 5.834925 5.072635 41 H 8.342759 5.191403 2.596015 4.751949 5.410375 42 H 5.805437 3.106788 5.821937 4.844715 2.128836 43 H 2.454234 6.804467 11.093926 6.153104 6.665275 44 H 8.042132 6.160218 6.756806 4.640637 3.128827 45 H 4.446118 8.707980 12.661341 7.039725 8.055902 46 H 4.891288 7.368351 10.096525 3.867793 5.866120 47 H 6.788082 10.848349 14.510088 8.485780 9.698846 48 H 7.106964 9.826737 12.352710 6.131593 7.994632 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967705 2.255851 0.000000 9 N 7.609549 10.663843 12.730686 0.000000 10 C 3.197277 2.982271 4.422383 10.315734 0.000000 11 C 2.488972 4.473406 5.861986 10.038158 1.558814 12 C 3.532740 2.428373 3.602883 10.317882 1.548875 13 C 4.647933 3.362838 4.199070 11.764852 1.535959 14 C 3.030558 5.405573 6.924588 10.115382 2.552608 15 C 1.295926 4.929142 6.480434 8.866421 2.545180 16 C 5.505954 4.193981 4.366833 12.869801 2.575183 17 C 5.471198 3.661127 4.525507 12.154456 2.547077 18 C 1.378694 6.016321 7.784978 6.865582 4.404423 19 C 6.838839 5.091047 4.839878 14.169360 3.864692 20 C 6.810637 4.649414 4.983294 13.511648 3.841329 21 C 6.033585 2.199838 1.321850 12.262939 3.532232 22 C 2.313114 6.493631 7.967152 7.770317 4.786894 23 C 7.377821 5.257298 5.110455 14.437715 4.329266 24 C 2.456036 6.720773 8.646544 5.390158 5.504965 25 C 6.433114 1.322148 1.354853 11.768176 4.084445 26 C 3.735062 7.952260 9.793086 4.831894 6.808659 27 C 2.834894 6.440485 8.542322 4.834451 5.529411 28 C 4.871596 8.793472 10.714937 3.509022 7.898499 29 C 4.217815 7.448573 9.580894 3.511581 6.821641 30 C 5.066449 8.570417 10.619634 2.595380 7.905919 31 C 6.468035 9.698411 11.763461 1.159612 9.226415 32 H 3.327087 4.964036 5.975611 10.936276 2.141833 33 H 2.941024 2.716476 4.200891 9.325739 2.162368 34 H 3.963725 3.304068 3.917956 10.955872 2.197212 35 H 2.798397 5.327329 7.104877 9.326683 2.824713 36 H 4.063831 5.509710 6.830651 11.074514 2.769643 37 H 3.273944 6.411388 7.882687 10.188187 3.500171 38 H 3.758876 2.000154 4.091325 9.619176 1.934405 39 H 5.238667 3.566872 4.853673 11.448861 2.708103 40 H 7.575191 5.908150 5.357113 15.012320 4.726864 41 H 7.550846 5.240327 5.595333 13.920306 4.710304 42 H 6.355549 3.227543 2.150854 12.858514 3.921016 43 H 3.355244 7.340089 8.712099 7.736566 5.803123 44 H 7.158298 2.101010 2.148987 11.969083 4.924214 45 H 4.091370 8.411379 10.104142 5.634150 7.119299 46 H 2.461054 5.629398 7.798390 5.654203 4.722944 47 H 5.835871 9.773840 11.635162 3.488798 8.888245 48 H 4.850061 7.533032 9.721098 3.493037 7.133073 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908654 3.081562 0.000000 15 C 1.507025 2.892274 3.867349 2.493818 0.000000 16 C 3.173008 3.085691 1.393390 3.859414 4.490456 17 C 3.557838 3.644792 1.394750 3.618246 4.906230 18 C 3.671335 4.390777 5.883863 4.290996 2.217238 19 C 4.450754 4.387592 2.448620 4.880426 5.828772 20 C 4.735824 4.804299 2.438019 4.683216 6.161380 21 C 4.826907 2.529374 3.452420 6.031723 5.404836 22 C 3.915544 4.534750 6.174738 4.771415 2.436475 23 C 5.073291 5.078183 2.793414 5.202016 6.525059 24 C 4.936922 5.496870 7.012081 5.346367 3.584050 25 C 5.612062 3.472978 4.080606 6.529602 6.168955 26 C 6.158963 6.675957 8.318077 6.586662 4.723084 27 C 5.214407 5.678926 6.994711 5.425079 4.119267 28 C 7.350363 7.785770 9.413000 7.668716 5.971558 29 C 6.575375 6.946512 8.261465 6.692238 5.504187 30 C 7.531140 7.905160 9.390065 7.716523 6.299791 31 C 8.911605 9.227560 10.690916 9.029878 7.717182 32 H 1.093884 2.827325 2.628900 2.152376 2.111177 33 H 2.842753 1.091791 3.461502 4.175636 2.618885 34 H 2.743002 1.089171 2.866600 4.223855 3.054094 35 H 2.164646 4.179451 3.549309 1.090393 2.748819 36 H 2.171201 4.246901 2.712312 1.092620 3.446458 37 H 2.164334 4.705798 4.022622 1.092554 2.726857 38 H 3.222406 2.419335 2.720806 3.771892 3.750690 39 H 3.737926 3.885600 2.128408 3.606952 4.928009 40 H 5.167160 5.066206 3.424112 5.667712 6.473080 41 H 5.614702 5.714449 3.422377 5.379484 7.016632 42 H 4.981786 2.865564 3.745317 6.269482 5.555500 43 H 4.951032 5.405478 7.173818 5.815564 3.496365 44 H 6.468578 4.456010 4.879421 7.253670 7.021177 45 H 6.341036 6.897315 8.601450 6.865082 4.848806 46 H 4.564496 5.031291 6.130415 4.701160 3.713335 47 H 8.288524 8.712959 10.405914 8.628146 6.867547 48 H 7.040384 7.346002 8.495974 7.042620 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623590 6.791231 0.000000 19 C 1.383665 2.782515 7.985281 0.000000 20 C 2.755072 1.390404 8.129551 2.423753 0.000000 21 C 3.491727 4.159051 6.818445 4.215525 4.791813 22 C 6.646804 7.273686 1.367406 8.001201 8.542300 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890918 7.762432 1.475679 9.245008 9.135359 25 C 4.666036 4.190012 7.299445 5.280015 4.851697 26 C 9.115342 9.127092 2.510763 10.481138 10.494476 27 C 8.058948 7.517309 2.482093 9.366392 8.896017 28 C 10.301878 10.113293 3.780893 11.660628 11.493862 29 C 9.376001 8.681279 3.761776 10.665405 10.048615 30 C 10.420922 9.916486 4.270239 11.746660 11.294452 31 C 11.767718 11.135083 5.705981 13.078522 12.502722 32 H 2.754502 3.835494 4.311139 3.979369 4.804543 33 H 4.136650 4.474068 3.596619 5.461205 5.726619 34 H 2.925429 4.168171 4.666882 4.207787 5.167318 35 H 4.583807 3.832192 4.100549 5.607199 4.993663 36 H 3.406219 2.990247 5.353783 4.191203 3.845356 37 H 4.579302 4.618853 4.323577 5.545379 5.575184 38 H 3.999835 2.888776 4.900277 5.050726 4.202145 39 H 3.348938 1.083056 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640568 1.082387 3.408843 41 H 3.838073 2.163536 8.897330 3.398483 1.083084 42 H 3.389114 4.640197 7.065950 4.039906 5.153713 43 H 7.562944 8.310614 2.211319 8.906868 9.566123 44 H 5.551198 4.730296 8.029455 6.047694 5.283362 45 H 9.255994 9.530183 2.741047 10.622078 10.870138 46 H 7.278582 6.543913 2.668203 8.544003 7.914400 47 H 11.243191 11.149534 4.656574 12.609541 12.527824 48 H 9.700030 8.750816 4.629252 10.935674 10.086040 21 22 23 24 25 21 C 0.000000 22 C 6.867621 0.000000 23 C 4.793863 8.835910 0.000000 24 C 7.817060 2.539590 9.776610 0.000000 25 C 2.088615 7.704301 5.338454 7.997333 0.000000 26 C 8.938979 3.035937 11.084369 1.399934 9.195426 27 C 7.884375 3.763278 9.710481 1.399827 7.702821 28 C 9.965344 4.416114 12.180643 2.421252 10.009199 29 C 9.027968 4.946914 10.939484 2.420815 8.652446 30 C 10.007050 5.211789 12.117217 2.794780 9.764419 31 C 11.236854 6.623741 13.388193 4.230547 10.841791 32 H 4.831075 4.224018 4.836651 5.693119 5.969590 33 H 3.243415 3.829502 6.113354 4.585574 3.882361 34 H 2.647159 4.489180 5.156180 5.921556 4.135071 35 H 6.336573 4.874079 5.750341 4.904295 6.507982 36 H 6.022234 5.793400 4.349340 6.405491 6.493218 37 H 6.910305 4.662607 5.961433 5.391937 7.551022 38 H 3.710276 5.646788 5.099115 5.568616 3.194221 39 H 4.615803 7.252674 3.371002 7.380098 4.214222 40 H 4.697716 8.506264 2.160709 9.964721 6.002138 41 H 5.603609 9.413103 2.143075 9.806591 5.336328 42 H 1.080393 6.910544 4.872110 8.184763 3.148066 43 H 7.604684 1.079786 9.805193 2.944078 8.506703 44 H 3.132449 8.545003 5.901566 8.591558 1.080254 45 H 9.156153 2.749293 11.340013 2.161334 9.637366 46 H 7.197753 4.021177 8.793297 2.144979 6.899124 47 H 10.865006 5.081475 13.177747 3.404591 10.970271 48 H 9.296530 5.885204 11.079632 3.404221 8.682740 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435768 32 H 6.807080 6.140799 8.074825 7.519122 8.387941 33 H 5.726475 4.789592 6.796223 6.025076 6.925667 34 H 6.986991 6.324572 8.191613 7.632566 8.477434 35 H 6.201707 4.737499 7.149405 5.917388 7.029250 36 H 7.666873 6.402942 8.731533 7.639890 8.721921 37 H 6.497246 5.641484 7.608501 6.887972 7.781182 38 H 6.926322 5.151309 7.762780 6.223363 7.459301 39 H 8.772863 6.957399 9.651401 8.028809 9.322649 40 H 11.143024 10.193607 12.371248 11.519821 12.545821 41 H 11.188283 9.440384 12.115175 10.514591 11.810765 42 H 9.238879 8.418638 10.348240 9.620649 10.523051 43 H 2.934089 4.300175 4.263564 5.301788 5.288131 44 H 9.792616 8.147029 10.498713 8.976975 10.127235 45 H 1.084553 3.401273 2.132554 3.871249 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794503 0.000000 33 H 8.238726 3.322197 0.000000 34 H 9.841037 2.599016 1.779351 0.000000 35 H 8.278127 3.058740 4.261125 4.720136 0.000000 36 H 10.008253 2.496809 4.737951 4.537811 1.776506 37 H 9.099695 2.478569 4.893225 4.857084 1.774729 38 H 8.624273 4.034606 2.557299 3.475646 3.466695 39 H 10.472423 4.285717 4.507762 4.622781 3.501493 40 H 13.904333 4.514570 6.141128 4.681950 6.487683 41 H 12.955625 5.777872 6.575289 6.168811 5.545198 42 H 11.801601 4.751524 3.639219 2.544059 6.733970 43 H 6.629027 5.160646 4.661184 5.263403 5.932397 44 H 11.108843 6.907175 4.771605 5.186597 7.116736 45 H 4.584771 6.835437 5.986941 7.042416 6.638875 46 H 4.601055 5.573705 4.243993 5.789969 3.926970 47 H 2.673484 8.952199 7.713026 9.051006 8.152416 48 H 2.675298 8.048713 6.475335 8.136811 6.159081 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969467 4.807587 0.000000 39 H 3.114207 4.662211 2.413475 0.000000 40 H 5.007794 6.207898 6.026128 4.947821 0.000000 41 H 4.500224 6.268658 4.752600 2.497634 4.296163 42 H 6.248642 7.041124 4.525501 5.267105 4.289644 43 H 6.833330 5.630712 6.634485 8.310793 9.344204 44 H 7.180125 8.307856 3.719389 4.592581 6.800075 45 H 7.953100 6.665772 7.481879 9.286303 11.196326 46 H 5.601796 5.076194 4.192875 5.928579 9.423373 47 H 9.703399 8.498874 8.809577 10.713105 13.283103 48 H 7.904820 7.330794 6.277425 7.993164 11.847309 41 42 43 44 45 41 H 0.000000 42 H 6.055460 0.000000 43 H 10.456076 7.579720 0.000000 44 H 5.570287 4.163438 9.350204 0.000000 45 H 11.633143 9.333739 2.299846 10.315992 0.000000 46 H 8.415266 7.800496 4.763219 7.314404 4.292756 47 H 13.169171 11.201626 4.722868 11.469389 2.457478 48 H 10.449393 9.983076 6.317896 8.884085 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833010 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412650726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990940565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000119 -0.000001818 -0.000001130 2 9 0.000000065 -0.000001318 -0.000000214 3 9 -0.000000272 0.000000946 -0.000000323 4 8 0.000000046 0.000000786 0.000000434 5 7 -0.000000250 -0.000000252 0.000001453 6 7 -0.000000199 -0.000000301 -0.000000596 7 7 -0.000000454 0.000000020 0.000002059 8 7 0.000000113 -0.000000499 0.000002688 9 7 -0.000000255 0.000001102 0.000000404 10 6 0.000000007 0.000000018 -0.000000070 11 6 0.000000196 -0.000000226 -0.000001202 12 6 0.000000261 -0.000000885 0.000000692 13 6 -0.000000045 0.000000322 0.000000154 14 6 -0.000000114 0.000000839 -0.000001480 15 6 0.000000103 -0.000000567 -0.000001189 16 6 0.000000315 -0.000000315 -0.000000544 17 6 -0.000000035 0.000001245 0.000000077 18 6 0.000000332 -0.000000686 -0.000000711 19 6 -0.000000496 -0.000000176 -0.000000663 20 6 -0.000000183 0.000001402 -0.000000025 21 6 0.000000301 -0.000000887 0.000002060 22 6 0.000000024 -0.000001661 -0.000001110 23 6 0.000000331 0.000000719 0.000000107 24 6 0.000000004 -0.000000408 -0.000000647 25 6 0.000000251 0.000000432 0.000002840 26 6 -0.000000195 -0.000000817 -0.000000848 27 6 -0.000000055 0.000000449 0.000000211 28 6 0.000000065 -0.000000353 -0.000000852 29 6 -0.000000010 0.000000979 0.000000125 30 6 -0.000000149 0.000000284 0.000000167 31 6 0.000000348 0.000001046 0.000000005 32 1 0.000000069 -0.000000896 -0.000001245 33 1 0.000000077 -0.000000766 0.000000874 34 1 0.000000060 -0.000001373 0.000000450 35 1 -0.000000078 0.000001141 -0.000001463 36 1 -0.000000119 0.000000893 -0.000001790 37 1 0.000000044 0.000000342 -0.000002477 38 1 -0.000000096 0.000001009 0.000000935 39 1 -0.000000216 0.000001735 0.000000160 40 1 0.000000153 -0.000000714 -0.000000481 41 1 -0.000000115 0.000002160 0.000000187 42 1 0.000000057 -0.000001639 0.000001783 43 1 0.000000178 -0.000002279 -0.000000985 44 1 -0.000000150 0.000000856 0.000003341 45 1 0.000000126 -0.000001644 -0.000000943 46 1 -0.000000126 0.000000968 -0.000000057 47 1 0.000000069 -0.000000880 -0.000000601 48 1 -0.000000099 0.000001666 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000000928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000094 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 54 DE= 9.23D-11 DEPred=-3.28D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00152 0.00288 0.00358 0.00377 0.00602 Eigenvalues --- 0.00773 0.01050 0.01244 0.01506 0.01592 Eigenvalues --- 0.01801 0.01841 0.01964 0.02076 0.02103 Eigenvalues --- 0.02151 0.02162 0.02174 0.02193 0.02209 Eigenvalues --- 0.02213 0.02216 0.02225 0.02243 0.02273 Eigenvalues --- 0.02276 0.02287 0.02312 0.02338 0.02494 Eigenvalues --- 0.02524 0.02813 0.03088 0.03460 0.03860 Eigenvalues --- 0.04933 0.05142 0.05217 0.05584 0.05633 Eigenvalues --- 0.05703 0.05814 0.06415 0.06530 0.06792 Eigenvalues --- 0.08153 0.08197 0.08370 0.09340 0.12456 Eigenvalues --- 0.13879 0.14900 0.15161 0.15961 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16022 Eigenvalues --- 0.16061 0.16111 0.16140 0.16359 0.17210 Eigenvalues --- 0.17675 0.19016 0.20552 0.21929 0.22174 Eigenvalues --- 0.22768 0.22856 0.23107 0.23929 0.24144 Eigenvalues --- 0.24232 0.24620 0.24755 0.24987 0.24999 Eigenvalues --- 0.25368 0.25582 0.25929 0.26991 0.27613 Eigenvalues --- 0.28566 0.29445 0.29753 0.31347 0.31480 Eigenvalues --- 0.32360 0.32764 0.33323 0.33963 0.34517 Eigenvalues --- 0.34566 0.34707 0.34834 0.34936 0.35067 Eigenvalues --- 0.35472 0.35495 0.35527 0.35639 0.35666 Eigenvalues --- 0.35737 0.35852 0.35994 0.36114 0.36322 Eigenvalues --- 0.36773 0.40268 0.41415 0.42051 0.42646 Eigenvalues --- 0.43170 0.43535 0.44425 0.45869 0.46525 Eigenvalues --- 0.46634 0.46942 0.47507 0.47786 0.47846 Eigenvalues --- 0.48030 0.49452 0.50395 0.50475 0.51949 Eigenvalues --- 0.52928 0.53442 0.54742 0.55735 0.60928 Eigenvalues --- 0.63329 0.65147 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.53321380D-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: 0.41537 0.58463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 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-0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00996 -0.00000 0.00000 -0.00000 0.00000 0.00996 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00851 D107 -0.00815 -0.00000 -0.00000 0.00000 -0.00000 -0.00815 D108 3.13486 0.00000 -0.00000 0.00000 -0.00000 3.13486 D109 -0.00497 0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01214 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.075572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716853 2.594899 2 9 0 -3.549018 -0.961900 1.776655 3 9 0 -6.994104 -0.947357 -1.385885 4 8 0 -0.814746 0.224944 -1.275962 5 7 0 -2.101914 2.015405 0.698702 6 7 0 1.550930 -1.060914 0.252293 7 7 0 -1.836200 2.723550 -0.423158 8 7 0 -3.642122 3.569116 0.631605 9 7 0 8.616253 1.014725 -1.665567 10 6 0 -1.510494 -0.227552 -0.142378 11 6 0 -0.881035 -1.589879 0.279222 12 6 0 -1.350839 0.812438 0.994260 13 6 0 -2.997670 -0.432029 -0.467444 14 6 0 -0.814493 -2.562915 -0.902289 15 6 0 0.484315 -1.420826 0.894336 16 6 0 -3.942820 -0.785188 0.493548 17 6 0 -3.470367 -0.263523 -1.768786 18 6 0 2.651578 -0.990965 1.079625 19 6 0 -5.287140 -0.963915 0.218970 20 6 0 -4.810631 -0.433399 -2.097508 21 6 0 -3.185574 2.525971 1.302946 22 6 0 2.407051 -1.309666 2.386696 23 6 0 -5.697937 -0.780527 -1.092158 24 6 0 3.945300 -0.575425 0.504094 25 6 0 -2.786469 3.642799 -0.416276 26 6 0 5.143791 -0.717333 1.213528 27 6 0 3.978011 -0.023413 -0.781880 28 6 0 6.346649 -0.308173 0.660820 29 6 0 5.176114 0.387164 -1.344924 30 6 0 6.366447 0.247963 -0.623238 31 6 0 7.610796 0.671953 -1.200524 32 1 0 -1.537707 -2.008204 1.047577 33 1 0 -0.294343 1.072320 1.085279 34 1 0 -1.710232 0.424349 1.946371 35 1 0 -0.148923 -2.172569 -1.672746 36 1 0 -1.807661 -2.710405 -1.333198 37 1 0 -0.435139 -3.531213 -0.567382 38 1 0 -0.997087 1.175229 -1.371417 39 1 0 -2.754322 0.001210 -2.537036 40 1 0 -5.985200 -1.234286 1.000746 41 1 0 -5.166137 -0.300236 -3.111881 42 1 0 -3.593534 2.113596 2.214410 43 1 0 3.090659 -1.315277 3.222511 44 1 0 -2.856910 4.391248 -1.192041 45 1 0 5.146231 -1.162864 2.202341 46 1 0 3.049908 0.079661 -1.331681 47 1 0 7.271343 -0.422512 1.214933 48 1 0 5.194728 0.816493 -2.340236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743279 4.676589 0.000000 4 O 4.605393 4.266534 6.290536 0.000000 5 N 5.066717 3.481441 6.087445 2.960042 0.000000 6 N 2.560455 5.323810 8.701387 3.096032 4.796487 7 N 5.960367 4.621197 6.403623 2.830845 1.353013 8 N 7.148888 4.674389 5.975331 4.776648 2.188781 9 N 9.351762 12.796475 15.735668 9.472026 11.021353 10 C 3.851073 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123267 6.368283 2.390936 3.829436 12 C 3.658194 2.931281 6.372473 2.405505 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924393 4.149412 6.405582 2.812790 5.018131 15 C 1.746808 4.154140 7.832645 3.017666 4.305175 16 C 5.227567 1.353762 3.587325 3.733146 3.357729 17 C 6.243757 3.614426 3.609843 2.744777 3.626937 18 C 2.535818 6.239719 9.955894 4.363786 5.637291 19 C 6.533476 2.333978 2.342982 4.863180 4.387727 20 C 7.389973 4.108542 2.353320 4.132245 4.599193 21 C 5.931040 3.538606 5.813667 4.191220 1.341681 22 C 1.716823 5.997321 10.136339 5.113714 5.851170 23 C 7.488401 3.588989 1.339461 4.989020 4.894466 24 C 3.983695 7.611412 11.107697 5.144631 6.581722 25 C 7.093353 5.156905 6.301894 4.038377 2.088110 26 C 4.710919 8.714462 12.415247 6.526071 7.761001 27 C 4.967478 8.005188 11.027503 4.824554 6.581367 28 C 6.084589 9.979814 13.511967 7.437803 8.762344 29 C 6.286459 9.364409 12.243236 5.993452 7.732869 30 C 6.762839 10.273252 13.435578 7.210832 8.751258 31 C 8.194580 11.665099 14.695565 8.437729 9.987425 32 H 2.779036 2.381529 6.067900 3.302795 4.077924 33 H 3.339733 3.899867 7.421088 2.562094 2.075130 34 H 3.327041 2.309030 6.395687 3.350386 2.059503 35 H 4.385499 4.992468 6.959880 2.519687 5.193944 36 H 4.792733 3.969985 5.478166 3.099263 5.152522 37 H 3.834298 4.668204 7.096921 3.841211 5.928413 38 H 5.211144 4.581488 6.361588 0.972319 2.492374 39 H 6.448613 4.490774 4.494517 2.324289 3.866861 40 H 6.940287 2.571228 2.606956 5.834925 5.072636 41 H 8.342756 5.191402 2.596015 4.751949 5.410379 42 H 5.805432 3.106812 5.821979 4.844726 2.128836 43 H 2.454234 6.804461 11.093923 6.153107 6.665273 44 H 8.042134 6.160224 6.756823 4.640643 3.128827 45 H 4.446119 8.707982 12.661340 7.039733 8.055925 46 H 4.891286 7.368340 10.096529 3.867785 5.866074 47 H 6.788082 10.848350 14.510090 8.485788 9.698860 48 H 7.106962 9.826728 12.352716 6.131589 7.994593 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967701 2.255851 0.000000 9 N 7.609550 10.663838 12.730659 0.000000 10 C 3.197277 2.982269 4.422395 10.315734 0.000000 11 C 2.488972 4.473405 5.861997 10.038160 1.558814 12 C 3.532736 2.428374 3.602884 10.317873 1.548875 13 C 4.647933 3.362834 4.199094 11.764854 1.535959 14 C 3.030560 5.405568 6.924603 10.115388 2.552607 15 C 1.295926 4.929142 6.480435 8.866422 2.545180 16 C 5.505953 4.193977 4.366858 12.869801 2.575183 17 C 5.471199 3.661123 4.525539 12.154462 2.547077 18 C 1.378694 6.016322 7.784968 6.865582 4.404423 19 C 6.838839 5.091042 4.839909 14.169362 3.864693 20 C 6.810638 4.649410 4.983332 13.511656 3.841329 21 C 6.033580 2.199837 1.321850 12.262914 3.532243 22 C 2.313114 6.493635 7.967143 7.770316 4.786894 23 C 7.377821 5.257294 5.110493 14.437720 4.329266 24 C 2.456036 6.720772 8.646529 5.390158 5.504965 25 C 6.433112 1.322148 1.354853 11.768159 4.084452 26 C 3.735059 7.952276 9.793087 4.831895 6.808662 27 C 2.834898 6.440461 8.542286 4.834451 5.529406 28 C 4.871595 8.793485 10.714933 3.509022 7.898502 29 C 4.217818 7.448550 9.580855 3.511581 6.821637 30 C 5.066450 8.570413 10.619612 2.595380 7.905918 31 C 6.468036 9.698406 11.763436 1.159612 9.226415 32 H 3.327087 4.964036 5.975625 10.936276 2.141834 33 H 2.941018 2.716481 4.200885 9.325727 2.162368 34 H 3.963721 3.304068 3.917955 10.955863 2.197212 35 H 2.798401 5.327322 7.104887 9.326693 2.824711 36 H 4.063833 5.509706 6.830673 11.074523 2.769643 37 H 3.273945 6.411384 7.882702 10.188192 3.500171 38 H 3.758878 2.000151 4.091333 9.619178 1.934405 39 H 5.238669 3.566870 4.853702 11.448871 2.708104 40 H 7.575190 5.908145 5.357141 15.012319 4.726864 41 H 7.550847 5.240324 5.595373 13.920317 4.710303 42 H 6.355543 3.227543 2.150854 12.858485 3.921030 43 H 3.355244 7.340093 8.712085 7.736563 5.803123 44 H 7.158298 2.101010 2.148986 11.969069 4.924220 45 H 4.091365 8.411409 10.104158 5.634151 7.119305 46 H 2.461061 5.629353 7.798337 5.654204 4.722933 47 H 5.835869 9.773863 11.635167 3.488798 8.888249 48 H 4.850065 7.532995 9.721044 3.493037 7.133065 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892273 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859417 4.490455 17 C 3.557836 3.644793 1.394750 3.618244 4.906229 18 C 3.671335 4.390773 5.883862 4.290998 2.217238 19 C 4.450755 4.387592 2.448620 4.880429 5.828771 20 C 4.735822 4.804300 2.438019 4.683215 6.161379 21 C 4.826917 2.529375 3.452441 6.031737 5.404836 22 C 3.915544 4.534748 6.174737 4.771416 2.436475 23 C 5.073291 5.078183 2.793414 5.202017 6.525058 24 C 4.936922 5.496864 7.012081 5.346369 3.584050 25 C 5.612068 3.472980 4.080618 6.529608 6.168957 26 C 6.158960 6.675964 8.318080 6.586653 4.723082 27 C 5.214411 5.678905 6.994710 5.425096 4.119269 28 C 7.350361 7.785774 9.413003 7.668711 5.971557 29 C 6.575379 6.946492 8.261464 6.692254 5.504189 30 C 7.531142 7.905152 9.390066 7.716528 6.299791 31 C 8.911607 9.227552 10.690918 9.029885 7.717182 32 H 1.093884 2.827328 2.628899 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175634 2.618883 34 H 2.743003 1.089171 2.866598 4.223856 3.054093 35 H 2.164646 4.179448 3.549308 1.090393 2.748821 36 H 2.171201 4.246901 2.712314 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222406 2.419336 2.720805 3.771889 3.750692 39 H 3.737924 3.885602 2.128408 3.606947 4.928008 40 H 5.167160 5.066205 3.424111 5.667716 6.473079 41 H 5.614700 5.714450 3.422377 5.379481 7.016631 42 H 4.981799 2.865564 3.745344 6.269500 5.555500 43 H 4.951031 5.405476 7.173817 5.815565 3.496365 44 H 6.468584 4.456012 4.879431 7.253675 7.021179 45 H 6.341030 6.897332 8.601453 6.865064 4.848802 46 H 4.564503 5.031256 6.130410 4.701190 3.713339 47 H 8.288521 8.712969 10.405918 8.628135 6.867545 48 H 7.040390 7.345973 8.495972 7.042644 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791232 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491750 4.159077 6.818435 4.215552 4.791844 22 C 6.646800 7.273686 1.367406 8.001197 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890916 7.762435 1.475678 9.245008 9.135362 25 C 4.666047 4.190029 7.299441 5.280028 4.851717 26 C 9.115343 9.127095 2.510762 10.481138 10.494479 27 C 8.058944 7.517312 2.482092 9.366390 8.896021 28 C 10.301878 10.113298 3.780893 11.660629 11.493866 29 C 9.375998 8.681284 3.761776 10.665405 10.048621 30 C 10.420921 9.916492 4.270238 11.746661 11.294458 31 C 11.767718 11.135090 5.705981 13.078524 12.502729 32 H 2.754503 3.835491 4.311138 3.979369 4.804539 33 H 4.136650 4.474070 3.596614 5.461205 5.726620 34 H 2.925427 4.168169 4.666878 4.207785 5.167316 35 H 4.583809 3.832189 4.100554 5.607201 4.993661 36 H 3.406224 2.990245 5.353784 4.191208 3.845354 37 H 4.579307 4.618851 4.323577 5.545384 5.575183 38 H 3.999834 2.888776 4.900282 5.050725 4.202144 39 H 3.348938 1.083056 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640566 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389147 4.640228 7.065936 4.039944 5.153750 43 H 7.562940 8.310614 2.211319 8.906864 9.566122 44 H 5.551207 4.730312 8.029454 6.047705 5.283381 45 H 9.255996 9.530185 2.741046 10.622079 10.870138 46 H 7.278576 6.543915 2.668203 8.544000 7.914404 47 H 11.243193 11.149538 4.656574 12.609542 12.527828 48 H 9.700026 8.750821 4.629251 10.935673 10.086047 21 22 23 24 25 21 C 0.000000 22 C 6.867611 0.000000 23 C 4.793894 8.835907 0.000000 24 C 7.817045 2.539589 9.776611 0.000000 25 C 2.088616 7.704298 5.338471 7.997325 0.000000 26 C 8.938979 3.035939 11.084370 1.399933 9.195436 27 C 7.884340 3.763274 9.710483 1.399827 7.702790 28 C 9.965339 4.416114 12.180645 2.421252 10.009204 29 C 9.027931 4.946911 10.939487 2.420815 8.652415 30 C 10.007028 5.211787 12.117221 2.794780 9.764406 31 C 11.236831 6.623739 13.388197 4.230548 10.841776 32 H 4.831089 4.224016 4.836649 5.693118 5.969598 33 H 3.243408 3.829501 6.113355 4.585566 3.882360 34 H 2.647158 4.489178 5.156179 5.921550 4.135071 35 H 6.336582 4.874082 5.750341 4.904301 6.507984 36 H 6.022253 5.793400 4.349342 6.405494 6.493228 37 H 6.910318 4.662606 5.961436 5.391938 7.551029 38 H 3.710283 5.646793 5.099114 5.568620 3.194226 39 H 4.615826 7.252676 3.371002 7.380102 4.214240 40 H 4.697740 8.506258 2.160709 9.964718 6.002149 41 H 5.603640 9.413102 2.143075 9.806595 5.336350 42 H 1.080393 6.910530 4.872151 8.184744 3.148067 43 H 7.604670 1.079786 9.805190 2.944076 8.506698 44 H 3.132450 8.545002 5.901582 8.591553 1.080254 45 H 9.156167 2.749298 11.340013 2.161333 9.637390 46 H 7.197703 4.021172 8.793298 2.144979 6.899074 47 H 10.865009 5.081477 13.177750 3.404591 10.970287 48 H 9.296481 5.885200 11.079636 3.404221 8.682692 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140802 8.074822 7.519125 8.387941 33 H 5.726483 4.789564 6.796227 6.025050 6.925657 34 H 6.986997 6.324552 8.191616 7.632547 8.477426 35 H 6.201702 4.737520 7.149403 5.917408 7.029259 36 H 7.666866 6.402959 8.731529 7.639908 8.721928 37 H 6.497231 5.641504 7.608490 6.887990 7.781186 38 H 6.926335 5.151301 7.762791 6.223356 7.459305 39 H 8.772868 6.957405 9.651408 8.028817 9.322657 40 H 11.143023 10.193604 12.371247 11.519818 12.545819 41 H 11.188286 9.440391 12.115180 10.514600 11.810773 42 H 9.238872 8.418602 10.348229 9.620611 10.523025 43 H 2.934092 4.300169 4.263565 5.301782 5.288128 44 H 9.792629 8.147000 10.498722 8.976945 10.127224 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238715 3.322199 0.000000 34 H 9.841028 2.599020 1.779351 0.000000 35 H 8.278136 3.058740 4.261121 4.720135 0.000000 36 H 10.008261 2.496808 4.737951 4.537813 1.776506 37 H 9.099700 2.478569 4.893223 4.857086 1.774729 38 H 8.624276 4.034606 2.557303 3.475646 3.466689 39 H 10.472432 4.285714 4.507764 4.622781 3.501487 40 H 13.904333 4.514570 6.141127 4.681947 6.487686 41 H 12.955634 5.777867 6.575291 6.168810 5.545194 42 H 11.801573 4.751542 3.639210 2.544057 6.733983 43 H 6.629024 5.160645 4.661182 5.263400 5.932401 44 H 11.108830 6.907182 4.771605 5.186597 7.116738 45 H 4.584772 6.835430 5.986962 7.042432 6.638859 46 H 4.601055 5.573711 4.243947 5.789937 3.927007 47 H 2.673484 8.952195 7.713037 9.051015 8.152407 48 H 2.675298 8.048718 6.475300 8.136784 6.159111 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807584 0.000000 39 H 3.114201 4.662206 2.413475 0.000000 40 H 5.007799 6.207905 6.026126 4.947820 0.000000 41 H 4.500221 6.268655 4.752599 2.497633 4.296163 42 H 6.248667 7.041143 4.525508 5.267132 4.289681 43 H 6.833331 5.630712 6.634490 8.310795 9.344197 44 H 7.180134 8.307862 3.719394 4.592599 6.800084 45 H 7.953083 6.665743 7.481897 9.286306 11.196325 46 H 5.601826 5.076231 4.192853 5.928585 9.423368 47 H 9.703389 8.498855 8.809593 10.713112 13.283102 48 H 7.904846 7.330823 6.277410 7.993173 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055497 0.000000 43 H 10.456075 7.579701 0.000000 44 H 5.570308 4.163439 9.350202 0.000000 45 H 11.633143 9.333746 2.299859 10.316019 0.000000 46 H 8.415274 7.800447 4.763211 7.314355 4.292756 47 H 13.169176 11.201623 4.722872 11.469409 2.457478 48 H 10.449404 9.983027 6.317888 8.884036 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406959503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985249946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000191 -0.000001815 -0.000001174 2 9 0.000000053 -0.000001264 -0.000000516 3 9 -0.000000144 0.000000941 -0.000000270 4 8 0.000000007 0.000000923 0.000000324 5 7 -0.000000086 -0.000000489 0.000001691 6 7 -0.000000137 -0.000000229 -0.000000782 7 7 0.000000100 0.000000224 0.000002203 8 7 -0.000000028 -0.000000588 0.000002778 9 7 -0.000000275 0.000001118 0.000000431 10 6 -0.000000144 0.000000073 0.000000008 11 6 -0.000000022 -0.000000196 -0.000001077 12 6 0.000000062 -0.000000720 0.000000739 13 6 -0.000000158 0.000000278 -0.000000066 14 6 -0.000000051 0.000000656 -0.000001681 15 6 0.000000203 -0.000000609 -0.000001013 16 6 0.000000146 -0.000000352 -0.000000352 17 6 0.000000103 0.000001225 0.000000267 18 6 -0.000000072 -0.000000789 -0.000000769 19 6 0.000000110 -0.000000189 -0.000000263 20 6 -0.000000104 0.000001462 -0.000000085 21 6 0.000000201 -0.000000999 0.000001951 22 6 0.000000092 -0.000001747 -0.000000847 23 6 -0.000000096 0.000000715 -0.000000124 24 6 0.000000133 -0.000000350 -0.000000517 25 6 -0.000000113 0.000000378 0.000002738 26 6 0.000000131 -0.000000853 -0.000000657 27 6 -0.000000096 0.000000563 -0.000000202 28 6 -0.000000043 -0.000000485 -0.000000348 29 6 -0.000000142 0.000000919 -0.000000012 30 6 -0.000000202 0.000000373 0.000000020 31 6 0.000000458 0.000001027 -0.000000082 32 1 0.000000078 -0.000000783 -0.000001267 33 1 0.000000059 -0.000000796 0.000000834 34 1 0.000000113 -0.000001350 0.000000399 35 1 -0.000000082 0.000001152 -0.000001448 36 1 -0.000000051 0.000000913 -0.000001754 37 1 -0.000000004 0.000000374 -0.000002420 38 1 -0.000000094 0.000000923 0.000000914 39 1 -0.000000164 0.000001776 0.000000180 40 1 0.000000052 -0.000000743 -0.000000510 41 1 -0.000000179 0.000002181 0.000000085 42 1 0.000000102 -0.000001580 0.000001687 43 1 0.000000177 -0.000002278 -0.000001028 44 1 -0.000000078 0.000000835 0.000003305 45 1 0.000000094 -0.000001516 -0.000000994 46 1 -0.000000092 0.000000880 -0.000000056 47 1 0.000000090 -0.000000804 -0.000000576 48 1 -0.000000098 0.000001615 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000000917 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 0.000000071 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 19 55 DE= -4.87D-11 DEPred=-4.08D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00038 0.00278 0.00310 0.00472 0.00631 Eigenvalues --- 0.00754 0.01066 0.01256 0.01512 0.01582 Eigenvalues --- 0.01837 0.01902 0.02031 0.02076 0.02103 Eigenvalues --- 0.02151 0.02162 0.02169 0.02195 0.02209 Eigenvalues --- 0.02213 0.02222 0.02231 0.02245 0.02274 Eigenvalues --- 0.02276 0.02287 0.02328 0.02371 0.02508 Eigenvalues --- 0.02527 0.02818 0.03080 0.03475 0.03870 Eigenvalues --- 0.04926 0.05115 0.05213 0.05599 0.05632 Eigenvalues --- 0.05704 0.05827 0.06402 0.06410 0.06781 Eigenvalues --- 0.08130 0.08206 0.08381 0.09356 0.12476 Eigenvalues --- 0.14003 0.15126 0.15213 0.15980 0.15997 Eigenvalues --- 0.15999 0.16003 0.16005 0.16011 0.16022 Eigenvalues --- 0.16059 0.16140 0.16148 0.16477 0.17291 Eigenvalues --- 0.17712 0.19013 0.20897 0.21939 0.22399 Eigenvalues --- 0.22761 0.22914 0.23446 0.23917 0.24144 Eigenvalues --- 0.24208 0.24674 0.24793 0.24990 0.25153 Eigenvalues --- 0.25381 0.25673 0.25940 0.26979 0.27753 Eigenvalues --- 0.28785 0.29504 0.30309 0.31249 0.31550 Eigenvalues --- 0.32460 0.32669 0.33770 0.33940 0.34517 Eigenvalues --- 0.34586 0.34707 0.34833 0.34941 0.35221 Eigenvalues --- 0.35472 0.35499 0.35528 0.35633 0.35687 Eigenvalues --- 0.35842 0.35927 0.36048 0.36106 0.36413 Eigenvalues --- 0.36930 0.40292 0.41395 0.42059 0.42665 Eigenvalues --- 0.43262 0.43496 0.44612 0.45859 0.46531 Eigenvalues --- 0.46763 0.47110 0.47539 0.47775 0.47828 Eigenvalues --- 0.48087 0.49998 0.50309 0.51780 0.52018 Eigenvalues --- 0.53338 0.53683 0.54729 0.55820 0.61148 Eigenvalues --- 0.63455 0.65169 1.28352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.17529518D-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: 0.47497 0.52503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 -0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 -0.00000 0.00000 -0.00000 2.15904 A42 2.13237 0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 0.00000 2.12093 A53 2.09477 0.00000 -0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 -0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 0.00000 0.00000 1.92150 A58 2.11194 0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 -0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 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-3.13863 D115 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000015 0.000004 NO Predicted change in Energy=-2.372319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716852 2.594896 2 9 0 -3.549020 -0.961904 1.776652 3 9 0 -6.994104 -0.947355 -1.385889 4 8 0 -0.814746 0.224948 -1.275960 5 7 0 -2.101917 2.015403 0.698709 6 7 0 1.550931 -1.060914 0.252291 7 7 0 -1.836205 2.723552 -0.423150 8 7 0 -3.642125 3.569116 0.631620 9 7 0 8.616257 1.014716 -1.665570 10 6 0 -1.510495 -0.227551 -0.142378 11 6 0 -0.881034 -1.589878 0.279218 12 6 0 -1.350840 0.812436 0.994263 13 6 0 -2.997670 -0.432028 -0.467445 14 6 0 -0.814491 -2.562911 -0.902296 15 6 0 0.484315 -1.420826 0.894333 16 6 0 -3.942821 -0.785190 0.493545 17 6 0 -3.470367 -0.263519 -1.768787 18 6 0 2.651578 -0.990964 1.079624 19 6 0 -5.287140 -0.963916 0.218967 20 6 0 -4.810630 -0.433395 -2.097510 21 6 0 -3.185576 2.525968 1.302957 22 6 0 2.407050 -1.309664 2.386695 23 6 0 -5.697937 -0.780525 -1.092162 24 6 0 3.945301 -0.575425 0.504093 25 6 0 -2.786474 3.642801 -0.416263 26 6 0 5.143788 -0.717309 1.213538 27 6 0 3.978017 -0.023440 -0.781892 28 6 0 6.346647 -0.308151 0.660830 29 6 0 5.176120 0.387134 -1.344937 30 6 0 6.366449 0.247958 -0.623241 31 6 0 7.610799 0.671945 -1.200527 32 1 0 -1.537706 -2.008206 1.047572 33 1 0 -0.294345 1.072320 1.085283 34 1 0 -1.710233 0.424344 1.946373 35 1 0 -0.148921 -2.172561 -1.672751 36 1 0 -1.807659 -2.710400 -1.333205 37 1 0 -0.435136 -3.531209 -0.567392 38 1 0 -0.997089 1.175234 -1.371414 39 1 0 -2.754321 0.001216 -2.537036 40 1 0 -5.985201 -1.234290 1.000741 41 1 0 -5.166136 -0.300230 -3.111883 42 1 0 -3.593533 2.113591 2.214420 43 1 0 3.090657 -1.315276 3.222511 44 1 0 -2.856917 4.391252 -1.192025 45 1 0 5.146225 -1.162818 2.202361 46 1 0 3.049917 0.079616 -1.331702 47 1 0 7.271339 -0.422471 1.214952 48 1 0 5.194737 0.816443 -2.340258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743279 4.676589 0.000000 4 O 4.605391 4.266535 6.290536 0.000000 5 N 5.066713 3.481441 6.087445 2.960043 0.000000 6 N 2.560455 5.323812 8.701388 3.096033 4.796490 7 N 5.960364 4.621196 6.403620 2.830845 1.353013 8 N 7.148883 4.674389 5.975334 4.776650 2.188781 9 N 9.351763 12.796479 15.735670 9.472029 11.021363 10 C 3.851070 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123268 6.368284 2.390935 3.829436 12 C 3.658190 2.931281 6.372473 2.405505 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855207 14 C 3.924395 4.149413 6.405583 2.812789 5.018131 15 C 1.746808 4.154141 7.832646 3.017666 4.305175 16 C 5.227566 1.353762 3.587325 3.733146 3.357729 17 C 6.243756 3.614426 3.609843 2.744777 3.626938 18 C 2.535818 6.239720 9.955895 4.363786 5.637292 19 C 6.533476 2.333978 2.342982 4.863180 4.387726 20 C 7.389972 4.108542 2.353320 4.132245 4.599193 21 C 5.931035 3.538606 5.813670 4.191222 1.341681 22 C 1.716823 5.997321 10.136339 5.113712 5.851167 23 C 7.488401 3.588989 1.339461 4.989019 4.894466 24 C 3.983695 7.611414 11.107698 5.144632 6.581726 25 C 7.093348 5.156904 6.301893 4.038379 2.088110 26 C 4.710919 8.714461 12.415248 6.526069 7.760993 27 C 4.967479 8.005195 11.027505 4.824560 6.581387 28 C 6.084589 9.979813 13.511968 7.437802 8.762338 29 C 6.286460 9.364416 12.243239 5.993458 7.732889 30 C 6.762840 10.273256 13.435579 7.210835 8.751265 31 C 8.194581 11.665103 14.695567 8.437732 9.987434 32 H 2.779036 2.381531 6.067901 3.302794 4.077925 33 H 3.339729 3.899868 7.421088 2.562094 2.075130 34 H 3.327037 2.309031 6.395687 3.350386 2.059503 35 H 4.385500 4.992469 6.959881 2.519686 5.193945 36 H 4.792734 3.969986 5.478167 3.099262 5.152522 37 H 3.834301 4.668206 7.096922 3.841210 5.928413 38 H 5.211141 4.581488 6.361586 0.972319 2.492375 39 H 6.448612 4.490774 4.494517 2.324289 3.866862 40 H 6.940286 2.571228 2.606956 5.834925 5.072635 41 H 8.342755 5.191402 2.596015 4.751949 5.410380 42 H 5.805426 3.106814 5.821984 4.844728 2.128836 43 H 2.454234 6.804461 11.093923 6.153105 6.665270 44 H 8.042130 6.160222 6.756821 4.640646 3.128827 45 H 4.446119 8.707978 12.661341 7.039730 8.055906 46 H 4.891288 7.368351 10.096532 3.867796 5.866108 47 H 6.788082 10.848348 14.510091 8.485786 9.698848 48 H 7.106964 9.826737 12.352719 6.131598 7.994623 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967704 2.255851 0.000000 9 N 7.609550 10.663850 12.730670 0.000000 10 C 3.197278 2.982269 4.422397 10.315737 0.000000 11 C 2.488973 4.473405 5.861998 10.038160 1.558814 12 C 3.532738 2.428374 3.602884 10.317880 1.548875 13 C 4.647934 3.362833 4.199097 11.764857 1.535959 14 C 3.030559 5.405568 6.924605 10.115384 2.552607 15 C 1.295926 4.929142 6.480435 8.866422 2.545180 16 C 5.505954 4.193975 4.366860 12.869804 2.575183 17 C 5.471200 3.661122 4.525544 12.154464 2.547077 18 C 1.378694 6.016324 7.784968 6.865583 4.404423 19 C 6.838840 5.091040 4.839911 14.169365 3.864693 20 C 6.810639 4.649409 4.983337 13.511657 3.841329 21 C 6.033582 2.199837 1.321850 12.262923 3.532245 22 C 2.313114 6.493634 7.967139 7.770318 4.786893 23 C 7.377822 5.257291 5.110496 14.437723 4.329266 24 C 2.456036 6.720777 8.646532 5.390158 5.504966 25 C 6.433116 1.322148 1.354853 11.768172 4.084453 26 C 3.735061 7.952269 9.793076 4.831895 6.808660 27 C 2.834896 6.440484 8.542308 4.834452 5.529412 28 C 4.871596 8.793481 10.714925 3.509023 7.898501 29 C 4.217817 7.448574 9.580878 3.511581 6.821643 30 C 5.066450 8.570423 10.619620 2.595381 7.905921 31 C 6.468036 9.698418 11.763446 1.159612 9.226418 32 H 3.327087 4.964036 5.975627 10.936276 2.141834 33 H 2.941021 2.716482 4.200885 9.325735 2.162368 34 H 3.963723 3.304068 3.917955 10.955869 2.197212 35 H 2.798400 5.327322 7.104889 9.326689 2.824711 36 H 4.063832 5.509705 6.830676 11.074519 2.769643 37 H 3.273942 6.411384 7.882704 10.188186 3.500171 38 H 3.758881 2.000152 4.091336 9.619185 1.934404 39 H 5.238670 3.566870 4.853708 11.448872 2.708104 40 H 7.575191 5.908142 5.357142 15.012322 4.726864 41 H 7.550848 5.240323 5.595379 13.920318 4.710303 42 H 6.355544 3.227542 2.150854 12.858492 3.921031 43 H 3.355244 7.340091 8.712081 7.736566 5.803121 44 H 7.158302 2.101011 2.148986 11.969083 4.924221 45 H 4.091369 8.411392 10.104134 5.634151 7.119301 46 H 2.461057 5.629392 7.798375 5.654204 4.722944 47 H 5.835871 9.773852 11.635150 3.488799 8.888247 48 H 4.850063 7.533029 9.721080 3.493037 7.133074 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892273 3.867349 2.493819 0.000000 16 C 3.173010 3.085691 1.393390 3.859418 4.490456 17 C 3.557836 3.644793 1.394750 3.618244 4.906229 18 C 3.671335 4.390774 5.883863 4.290998 2.217238 19 C 4.450756 4.387592 2.448620 4.880431 5.828772 20 C 4.735822 4.804300 2.438019 4.683215 6.161379 21 C 4.826918 2.529375 3.452445 6.031738 5.404836 22 C 3.915544 4.534746 6.174736 4.771417 2.436475 23 C 5.073292 5.078183 2.793414 5.202018 6.525059 24 C 4.936922 5.496867 7.012083 5.346368 3.584050 25 C 5.612069 3.472980 4.080619 6.529609 6.168958 26 C 6.158962 6.675957 8.318079 6.586660 4.723083 27 C 5.214409 5.678920 6.994714 5.425084 4.119268 28 C 7.350363 7.785770 9.413003 7.668716 5.971558 29 C 6.575377 6.946506 8.261469 6.692243 5.504188 30 C 7.531142 7.905158 9.390069 7.716525 6.299791 31 C 8.911607 9.227558 10.690921 9.029881 7.717183 32 H 1.093884 2.827328 2.628899 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618883 34 H 2.743003 1.089171 2.866598 4.223856 3.054093 35 H 2.164646 4.179448 3.549308 1.090393 2.748821 36 H 2.171201 4.246901 2.712314 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222406 2.419336 2.720804 3.771888 3.750693 39 H 3.737923 3.885602 2.128408 3.606946 4.928008 40 H 5.167161 5.066205 3.424111 5.667718 6.473080 41 H 5.614700 5.714450 3.422377 5.379481 7.016631 42 H 4.981801 2.865564 3.745348 6.269502 5.555500 43 H 4.951031 5.405474 7.173816 5.815565 3.496365 44 H 6.468585 4.456012 4.879432 7.253677 7.021180 45 H 6.341035 6.897318 8.601451 6.865078 4.848805 46 H 4.564499 5.031282 6.130418 4.701168 3.713337 47 H 8.288524 8.712960 10.405916 8.628144 6.867546 48 H 7.040387 7.345994 8.495979 7.042627 6.136451 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791232 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491753 4.159081 6.818435 4.215555 4.791848 22 C 6.646800 7.273685 1.367406 8.001197 8.542298 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890918 7.762436 1.475679 9.245009 9.135363 25 C 4.666046 4.190032 7.299443 5.280027 4.851718 26 C 9.115342 9.127095 2.510763 10.481138 10.494479 27 C 8.058949 7.517315 2.482092 9.366394 8.896023 28 C 10.301878 10.113298 3.780893 11.660629 11.493866 29 C 9.376003 8.681287 3.761776 10.665409 10.048623 30 C 10.420924 9.916493 4.270239 11.746663 11.294460 31 C 11.767721 11.135091 5.705982 13.078526 12.502731 32 H 2.754504 3.835491 4.311138 3.979370 4.804540 33 H 4.136650 4.474070 3.596614 5.461205 5.726620 34 H 2.925428 4.168170 4.666878 4.207786 5.167317 35 H 4.583810 3.832188 4.100553 5.607202 4.993661 36 H 3.406225 2.990244 5.353784 4.191209 3.845355 37 H 4.579308 4.618851 4.323576 5.545386 5.575183 38 H 3.999833 2.888775 4.900283 5.050724 4.202142 39 H 3.348938 1.083056 6.579392 3.865514 2.147202 40 H 2.151803 3.864851 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389151 4.640233 7.065935 4.039949 5.153756 43 H 7.562939 8.310613 2.211319 8.906863 9.566121 44 H 5.551206 4.730314 8.029456 6.047703 5.283382 45 H 9.255993 9.530185 2.741046 10.622077 10.870139 46 H 7.278584 6.543919 2.668203 8.544007 7.914407 47 H 11.243192 11.149538 4.656574 12.609541 12.527829 48 H 9.700033 8.750825 4.629252 10.935679 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793898 8.835907 0.000000 24 C 7.817047 2.539589 9.776612 0.000000 25 C 2.088616 7.704296 5.338471 7.997330 0.000000 26 C 8.938968 3.035937 11.084370 1.399934 9.195426 27 C 7.884360 3.763277 9.710486 1.399827 7.702814 28 C 9.965331 4.416114 12.180646 2.421252 10.009198 29 C 9.027951 4.946913 10.939490 2.420815 8.652439 30 C 10.007035 5.211789 12.117223 2.794780 9.764415 31 C 11.236839 6.623741 13.388200 4.230548 10.841787 32 H 4.831090 4.224016 4.836650 5.693118 5.969599 33 H 3.243407 3.829498 6.113355 4.585569 3.882360 34 H 2.647157 4.489175 5.156179 5.921552 4.135070 35 H 6.336583 4.874083 5.750342 4.904299 6.507986 36 H 6.022256 5.793401 4.349343 6.405493 6.493229 37 H 6.910320 4.662608 5.961437 5.391936 7.551030 38 H 3.710285 5.646793 5.099113 5.568623 3.194229 39 H 4.615831 7.252675 3.371002 7.380103 4.214243 40 H 4.697742 8.506259 2.160709 9.964720 6.002147 41 H 5.603644 9.413101 2.143075 9.806595 5.336352 42 H 1.080393 6.910525 4.872156 8.184745 3.148067 43 H 7.604665 1.079786 9.805190 2.944077 8.506695 44 H 3.132450 8.545001 5.901581 8.591558 1.080254 45 H 9.156144 2.749295 11.340013 2.161333 9.637369 46 H 7.197738 4.021176 8.793303 2.144979 6.899113 47 H 10.864994 5.081475 13.177750 3.404591 10.970273 48 H 9.296512 5.885203 11.079640 3.404221 8.682730 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807079 6.140800 8.074823 7.519123 8.387941 33 H 5.726474 4.789583 6.796222 6.025067 6.925663 34 H 6.986990 6.324565 8.191611 7.632560 8.477431 35 H 6.201709 4.737507 7.149408 5.917396 7.029256 36 H 7.666872 6.402948 8.731534 7.639897 8.721925 37 H 6.497241 5.641487 7.608496 6.887974 7.781181 38 H 6.926332 5.151314 7.762790 6.223369 7.459310 39 H 8.772868 6.957407 9.651408 8.028819 9.322658 40 H 11.143023 10.193608 12.371247 11.519823 12.545822 41 H 11.188287 9.440392 12.115181 10.514601 11.810774 42 H 9.238861 8.418620 10.348220 9.620629 10.523030 43 H 2.934090 4.300173 4.263565 5.301786 5.288130 44 H 9.792620 8.147026 10.498717 8.976972 10.127235 45 H 1.084553 3.401273 2.132554 3.871249 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238722 3.322199 0.000000 34 H 9.841033 2.599021 1.779351 0.000000 35 H 8.278133 3.058740 4.261121 4.720134 0.000000 36 H 10.008258 2.496808 4.737951 4.537813 1.776506 37 H 9.099695 2.478569 4.893223 4.857086 1.774729 38 H 8.624283 4.034606 2.557303 3.475646 3.466688 39 H 10.472433 4.285713 4.507764 4.622781 3.501486 40 H 13.904336 4.514572 6.141127 4.681948 6.487687 41 H 12.955635 5.777868 6.575291 6.168811 5.545194 42 H 11.801580 4.751544 3.639209 2.544057 6.733985 43 H 6.629027 5.160645 4.661179 5.263397 5.932402 44 H 11.108843 6.907183 4.771606 5.186597 7.116740 45 H 4.584772 6.835434 5.986944 7.042417 6.638874 46 H 4.601056 5.573708 4.243979 5.789960 3.926981 47 H 2.673485 8.952197 7.713026 9.051006 8.152417 48 H 2.675298 8.048715 6.475325 8.136803 6.159091 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807583 0.000000 39 H 3.114200 4.662204 2.413474 0.000000 40 H 5.007801 6.207907 6.026125 4.947820 0.000000 41 H 4.500221 6.268655 4.752597 2.497633 4.296163 42 H 6.248671 7.041145 4.525510 5.267137 4.289685 43 H 6.833331 5.630713 6.634489 8.310794 9.344197 44 H 7.180135 8.307863 3.719396 4.592602 6.800082 45 H 7.953097 6.665763 7.481889 9.286307 11.196323 46 H 5.601806 5.076201 4.192876 5.928588 9.423375 47 H 9.703397 8.498867 8.809588 10.713112 13.283101 48 H 7.904830 7.330799 6.277428 7.993175 11.847312 41 42 43 44 45 41 H 0.000000 42 H 6.055503 0.000000 43 H 10.456075 7.579695 0.000000 44 H 5.570310 4.163438 9.350199 0.000000 45 H 11.633144 9.333723 2.299850 10.315999 0.000000 46 H 8.415275 7.800478 4.763217 7.314396 4.292756 47 H 13.169177 11.201606 4.722869 11.469395 2.457478 48 H 10.449405 9.983055 6.317893 8.884077 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629030 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6404455604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5982746166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2283 1764. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000113 -0.000001846 -0.000001179 2 9 0.000000158 -0.000001292 -0.000000355 3 9 -0.000000019 0.000000951 -0.000000227 4 8 -0.000000012 0.000000977 0.000000296 5 7 0.000000086 -0.000000484 0.000001404 6 7 0.000000115 -0.000000211 -0.000000723 7 7 -0.000000033 0.000000376 0.000002043 8 7 0.000000044 -0.000000450 0.000002798 9 7 -0.000000053 0.000001197 0.000000333 10 6 -0.000000027 0.000000096 -0.000000029 11 6 0.000000085 -0.000000265 -0.000001050 12 6 0.000000030 -0.000000787 0.000000702 13 6 0.000000094 0.000000373 -0.000000053 14 6 -0.000000049 0.000000656 -0.000001671 15 6 -0.000000084 -0.000000655 -0.000000921 16 6 -0.000000036 -0.000000363 -0.000000266 17 6 -0.000000162 0.000001220 -0.000000029 18 6 0.000000214 -0.000000770 -0.000000760 19 6 -0.000000095 -0.000000184 -0.000000433 20 6 -0.000000143 0.000001420 0.000000071 21 6 -0.000000071 -0.000000886 0.000002130 22 6 0.000000129 -0.000001625 -0.000001099 23 6 0.000000003 0.000000745 -0.000000216 24 6 -0.000000017 -0.000000363 -0.000000557 25 6 0.000000064 0.000000064 0.000002749 26 6 -0.000000078 -0.000000889 -0.000000783 27 6 -0.000000019 0.000000529 0.000000033 28 6 0.000000073 -0.000000454 -0.000000543 29 6 -0.000000094 0.000000970 0.000000091 30 6 -0.000000048 0.000000430 -0.000000050 31 6 -0.000000093 0.000000840 0.000000171 32 1 0.000000024 -0.000000784 -0.000001237 33 1 0.000000073 -0.000000795 0.000000817 34 1 0.000000083 -0.000001399 0.000000497 35 1 -0.000000079 0.000001158 -0.000001459 36 1 -0.000000074 0.000000908 -0.000001764 37 1 -0.000000009 0.000000379 -0.000002409 38 1 -0.000000109 0.000000941 0.000000947 39 1 -0.000000134 0.000001770 0.000000206 40 1 0.000000073 -0.000000733 -0.000000495 41 1 -0.000000132 0.000002163 0.000000154 42 1 0.000000100 -0.000001619 0.000001807 43 1 0.000000170 -0.000002275 -0.000001019 44 1 -0.000000081 0.000000810 0.000003334 45 1 0.000000126 -0.000001603 -0.000001007 46 1 -0.000000069 0.000000960 -0.000000033 47 1 0.000000074 -0.000000880 -0.000000613 48 1 -0.000000108 0.000001680 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000054 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 56 DE= -4.41D-11 DEPred=-2.37D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00119 0.00297 0.00342 0.00425 0.00596 Eigenvalues --- 0.00780 0.01044 0.01228 0.01499 0.01590 Eigenvalues --- 0.01804 0.01847 0.01973 0.02068 0.02102 Eigenvalues --- 0.02150 0.02158 0.02168 0.02191 0.02209 Eigenvalues --- 0.02211 0.02219 0.02225 0.02240 0.02266 Eigenvalues --- 0.02274 0.02285 0.02291 0.02338 0.02493 Eigenvalues --- 0.02522 0.02787 0.03083 0.03479 0.03893 Eigenvalues --- 0.04932 0.05127 0.05200 0.05565 0.05632 Eigenvalues --- 0.05697 0.05887 0.06415 0.06525 0.06773 Eigenvalues --- 0.08149 0.08251 0.08342 0.09382 0.12350 Eigenvalues --- 0.14240 0.14864 0.15218 0.15888 0.15997 Eigenvalues --- 0.15999 0.16003 0.16004 0.16008 0.16022 Eigenvalues --- 0.16044 0.16078 0.16122 0.16327 0.17210 Eigenvalues --- 0.17656 0.19158 0.21294 0.21948 0.22340 Eigenvalues --- 0.22745 0.22985 0.23353 0.23969 0.24139 Eigenvalues --- 0.24183 0.24627 0.24695 0.24985 0.25132 Eigenvalues --- 0.25366 0.25548 0.25927 0.26953 0.27839 Eigenvalues --- 0.28722 0.29689 0.29943 0.31287 0.31356 Eigenvalues --- 0.32432 0.32604 0.33245 0.34062 0.34517 Eigenvalues --- 0.34595 0.34722 0.34833 0.34948 0.35184 Eigenvalues --- 0.35471 0.35500 0.35529 0.35624 0.35680 Eigenvalues --- 0.35753 0.35849 0.35991 0.36126 0.36276 Eigenvalues --- 0.36872 0.40200 0.41322 0.42066 0.42617 Eigenvalues --- 0.43090 0.43559 0.44696 0.45897 0.46541 Eigenvalues --- 0.46626 0.47086 0.47470 0.47777 0.47846 Eigenvalues --- 0.48043 0.49609 0.50124 0.50572 0.51830 Eigenvalues --- 0.52912 0.53443 0.54771 0.56119 0.61333 Eigenvalues --- 0.63720 0.65106 1.28311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.81144203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52795 0.47205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 -0.00000 0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.884227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716845 2.594899 2 9 0 -3.549019 -0.961903 1.776653 3 9 0 -6.994102 -0.947357 -1.385891 4 8 0 -0.814745 0.224952 -1.275958 5 7 0 -2.101920 2.015404 0.698710 6 7 0 1.550932 -1.060913 0.252292 7 7 0 -1.836207 2.723555 -0.423147 8 7 0 -3.642138 3.569106 0.631613 9 7 0 8.616259 1.014709 -1.665573 10 6 0 -1.510494 -0.227548 -0.142376 11 6 0 -0.881033 -1.589875 0.279221 12 6 0 -1.350841 0.812439 0.994265 13 6 0 -2.997669 -0.432026 -0.467445 14 6 0 -0.814491 -2.562908 -0.902293 15 6 0 0.484316 -1.420823 0.894335 16 6 0 -3.942819 -0.785189 0.493545 17 6 0 -3.470365 -0.263517 -1.768787 18 6 0 2.651580 -0.990962 1.079625 19 6 0 -5.287139 -0.963916 0.218966 20 6 0 -4.810628 -0.433395 -2.097510 21 6 0 -3.185586 2.525962 1.302953 22 6 0 2.407052 -1.309659 2.386697 23 6 0 -5.697935 -0.780526 -1.092162 24 6 0 3.945303 -0.575426 0.504093 25 6 0 -2.786483 3.642796 -0.416266 26 6 0 5.143791 -0.717319 1.213534 27 6 0 3.978017 -0.023433 -0.781889 28 6 0 6.346650 -0.308163 0.660825 29 6 0 5.176121 0.387140 -1.344934 30 6 0 6.366452 0.247954 -0.623242 31 6 0 7.610802 0.671940 -1.200529 32 1 0 -1.537705 -2.008202 1.047574 33 1 0 -0.294346 1.072325 1.085285 34 1 0 -1.710233 0.424346 1.946375 35 1 0 -0.148921 -2.172559 -1.672749 36 1 0 -1.807658 -2.710399 -1.333201 37 1 0 -0.435134 -3.531207 -0.567388 38 1 0 -0.997088 1.175238 -1.371411 39 1 0 -2.754319 0.001219 -2.537035 40 1 0 -5.985200 -1.234290 1.000740 41 1 0 -5.166133 -0.300229 -3.111884 42 1 0 -3.593545 2.113581 2.214414 43 1 0 3.090658 -1.315269 3.222512 44 1 0 -2.856926 4.391247 -1.192029 45 1 0 5.146229 -1.162835 2.202354 46 1 0 3.049916 0.079630 -1.331696 47 1 0 7.271343 -0.422490 1.214944 48 1 0 5.194738 0.816454 -2.340253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743279 4.676590 0.000000 4 O 4.605390 4.266534 6.290536 0.000000 5 N 5.066711 3.481438 6.087442 2.960043 0.000000 6 N 2.560455 5.323813 8.701387 3.096034 4.796493 7 N 5.960362 4.621195 6.403619 2.830845 1.353013 8 N 7.148882 4.674380 5.975317 4.776646 2.188781 9 N 9.351763 12.796480 15.735669 9.472030 11.021370 10 C 3.851070 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123267 6.368283 2.390936 3.829435 12 C 3.658189 2.931281 6.372473 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855205 14 C 3.924396 4.149411 6.405581 2.812791 5.018130 15 C 1.746808 4.154141 7.832646 3.017666 4.305176 16 C 5.227566 1.353762 3.587325 3.733146 3.357726 17 C 6.243756 3.614425 3.609843 2.744777 3.626936 18 C 2.535818 6.239721 9.955895 4.363785 5.637295 19 C 6.533476 2.333978 2.342982 4.863180 4.387724 20 C 7.389971 4.108542 2.353320 4.132245 4.599192 21 C 5.931034 3.538598 5.813658 4.191218 1.341681 22 C 1.716823 5.997321 10.136339 5.113711 5.851168 23 C 7.488401 3.588989 1.339461 4.989020 4.894464 24 C 3.983695 7.611415 11.107698 5.144632 6.581731 25 C 7.093347 5.156899 6.301883 4.038376 2.088110 26 C 4.710919 8.714463 12.415247 6.526070 7.761002 27 C 4.967478 8.005194 11.027504 4.824559 6.581388 28 C 6.084589 9.979815 13.511968 7.437803 8.762348 29 C 6.286460 9.364416 12.243238 5.993457 7.732891 30 C 6.762840 10.273257 13.435579 7.210835 8.751272 31 C 8.194581 11.665104 14.695567 8.437732 9.987441 32 H 2.779037 2.381529 6.067900 3.302795 4.077923 33 H 3.339729 3.899868 7.421088 2.562093 2.075130 34 H 3.327035 2.309031 6.395689 3.350386 2.059503 35 H 4.385501 4.992466 6.959878 2.519687 5.193944 36 H 4.792735 3.969983 5.478165 3.099265 5.152521 37 H 3.834302 4.668204 7.096921 3.841211 5.928412 38 H 5.211140 4.581487 6.361587 0.972319 2.492375 39 H 6.448611 4.490774 4.494517 2.324289 3.866861 40 H 6.940287 2.571228 2.606956 5.834925 5.072633 41 H 8.342755 5.191402 2.596015 4.751949 5.410378 42 H 5.805426 3.106802 5.821969 4.844724 2.128836 43 H 2.454234 6.804461 11.093923 6.153104 6.665270 44 H 8.042129 6.160218 6.756811 4.640643 3.128827 45 H 4.446119 8.707981 12.661341 7.039731 8.055918 46 H 4.891287 7.368349 10.096531 3.867793 5.866105 47 H 6.788082 10.848350 14.510091 8.485787 9.698860 48 H 7.106963 9.826736 12.352718 6.131596 7.994623 6 7 8 9 10 6 N 0.000000 7 N 5.123586 0.000000 8 N 6.967707 2.255851 0.000000 9 N 7.609550 10.663857 12.730684 0.000000 10 C 3.197279 2.982269 4.422391 10.315739 0.000000 11 C 2.488972 4.473405 5.861993 10.038160 1.558814 12 C 3.532741 2.428374 3.602884 10.317884 1.548875 13 C 4.647934 3.362833 4.199086 11.764858 1.535959 14 C 3.030558 5.405569 6.924598 10.115383 2.552607 15 C 1.295926 4.929143 6.480435 8.866422 2.545180 16 C 5.505955 4.193974 4.366848 12.869805 2.575183 17 C 5.471200 3.661122 4.525531 12.154464 2.547077 18 C 1.378694 6.016327 7.784975 6.865583 4.404424 19 C 6.838840 5.091039 4.839896 14.169366 3.864693 20 C 6.810639 4.649408 4.983322 13.511657 3.841329 21 C 6.033586 2.199838 1.321850 12.262935 3.532240 22 C 2.313114 6.493634 7.967143 7.770317 4.786892 23 C 7.377822 5.257290 5.110480 14.437723 4.329266 24 C 2.456036 6.720782 8.646541 5.390158 5.504967 25 C 6.433119 1.322148 1.354853 11.768183 4.084449 26 C 3.735060 7.952278 9.793091 4.831895 6.808662 27 C 2.834896 6.440485 8.542312 4.834452 5.529412 28 C 4.871596 8.793490 10.714941 3.509023 7.898503 29 C 4.217817 7.448575 9.580884 3.511581 6.821643 30 C 5.066450 8.570429 10.619632 2.595381 7.905922 31 C 6.468036 9.698424 11.763460 1.159612 9.226419 32 H 3.327087 4.964036 5.975620 10.936276 2.141834 33 H 2.941026 2.716480 4.200887 9.325740 2.162368 34 H 3.963725 3.304068 3.917955 10.955872 2.197212 35 H 2.798400 5.327323 7.104883 9.326689 2.824711 36 H 4.063831 5.509707 6.830666 11.074519 2.769643 37 H 3.273940 6.411384 7.882698 10.188183 3.500171 38 H 3.758882 2.000152 4.091332 9.619187 1.934405 39 H 5.238670 3.566870 4.853697 11.448872 2.708104 40 H 7.575191 5.908141 5.357127 15.012323 4.726863 41 H 7.550847 5.240323 5.595363 13.920317 4.710303 42 H 6.355548 3.227543 2.150854 12.858505 3.921026 43 H 3.355244 7.340091 8.712085 7.736565 5.803121 44 H 7.158305 2.101011 2.148986 11.969096 4.924218 45 H 4.091367 8.411402 10.104152 5.634151 7.119303 46 H 2.461058 5.629387 7.798372 5.654204 4.722942 47 H 5.835870 9.773864 11.635170 3.488799 8.888249 48 H 4.850063 7.533028 9.721083 3.493037 7.133073 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908654 3.081561 0.000000 15 C 1.507025 2.892274 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859416 4.490456 17 C 3.557836 3.644793 1.394750 3.618243 4.906229 18 C 3.671335 4.390776 5.883863 4.290997 2.217238 19 C 4.450755 4.387592 2.448620 4.880428 5.828772 20 C 4.735822 4.804300 2.438019 4.683213 6.161379 21 C 4.826914 2.529374 3.452435 6.031732 5.404836 22 C 3.915544 4.534746 6.174736 4.771417 2.436475 23 C 5.073291 5.078183 2.793414 5.202016 6.525058 24 C 4.936922 5.496870 7.012083 5.346367 3.584050 25 C 5.612066 3.472979 4.080612 6.529605 6.168958 26 C 6.158961 6.675963 8.318080 6.586656 4.723083 27 C 5.214410 5.678920 6.994714 5.425087 4.119268 28 C 7.350362 7.785776 9.413004 7.668713 5.971557 29 C 6.575377 6.946507 8.261468 6.692245 5.504188 30 C 7.531142 7.905161 9.390069 7.716524 6.299791 31 C 8.911607 9.227562 10.690922 9.029880 7.717183 32 H 1.093884 2.827327 2.628899 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175635 2.618885 34 H 2.743003 1.089171 2.866599 4.223855 3.054093 35 H 2.164646 4.179448 3.549306 1.090393 2.748821 36 H 2.171201 4.246901 2.712313 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726856 38 H 3.222407 2.419336 2.720804 3.771890 3.750693 39 H 3.737924 3.885602 2.128409 3.606946 4.928008 40 H 5.167160 5.066204 3.424111 5.667715 6.473079 41 H 5.614700 5.714450 3.422377 5.379480 7.016630 42 H 4.981795 2.865564 3.745337 6.269494 5.555499 43 H 4.951031 5.405474 7.173815 5.815566 3.496365 44 H 6.468582 4.456012 4.879426 7.253673 7.021180 45 H 6.341033 6.897326 8.601452 6.865072 4.848804 46 H 4.564500 5.031278 6.130416 4.701174 3.713337 47 H 8.288522 8.712967 10.405918 8.628139 6.867546 48 H 7.040388 7.345994 8.495978 7.042630 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791232 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491742 4.159072 6.818441 4.215543 4.791837 22 C 6.646800 7.273684 1.367406 8.001197 8.542298 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890918 7.762435 1.475679 9.245010 9.135362 25 C 4.666039 4.190023 7.299448 5.280019 4.851709 26 C 9.115343 9.127095 2.510763 10.481139 10.494479 27 C 8.058949 7.517314 2.482092 9.366394 8.896022 28 C 10.301880 10.113298 3.780893 11.660630 11.493866 29 C 9.376003 8.681286 3.761776 10.665409 10.048622 30 C 10.420924 9.916493 4.270239 11.746664 11.294459 31 C 11.767722 11.135091 5.705982 13.078527 12.502730 32 H 2.754503 3.835491 4.311138 3.979369 4.804540 33 H 4.136650 4.474069 3.596618 5.461205 5.726620 34 H 2.925428 4.168171 4.666880 4.207787 5.167318 35 H 4.583807 3.832186 4.100553 5.607199 4.993658 36 H 3.406222 2.990244 5.353784 4.191206 3.845353 37 H 4.579307 4.618850 4.323574 5.545384 5.575182 38 H 3.999833 2.888775 4.900284 5.050724 4.202143 39 H 3.348938 1.083056 6.579392 3.865514 2.147202 40 H 2.151803 3.864852 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389137 4.640222 7.065941 4.039933 5.153743 43 H 7.562940 8.310612 2.211319 8.906864 9.566121 44 H 5.551199 4.730305 8.029460 6.047695 5.283372 45 H 9.255995 9.530184 2.741046 10.622078 10.870138 46 H 7.278583 6.543918 2.668203 8.544005 7.914406 47 H 11.243194 11.149538 4.656574 12.609543 12.527828 48 H 9.700032 8.750823 4.629251 10.935678 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867611 0.000000 23 C 4.793885 8.835907 0.000000 24 C 7.817055 2.539589 9.776612 0.000000 25 C 2.088616 7.704298 5.338461 7.997337 0.000000 26 C 8.938981 3.035938 11.084370 1.399933 9.195439 27 C 7.884363 3.763276 9.710485 1.399827 7.702816 28 C 9.965346 4.416114 12.180646 2.421252 10.009212 29 C 9.027957 4.946912 10.939490 2.420815 8.652444 30 C 10.007046 5.211788 12.117223 2.794780 9.764425 31 C 11.236850 6.623741 13.388199 4.230548 10.841798 32 H 4.831084 4.224016 4.836650 5.693118 5.969595 33 H 3.243410 3.829500 6.113355 4.585574 3.882361 34 H 2.647158 4.489175 5.156180 5.921555 4.135070 35 H 6.336578 4.874084 5.750338 4.904299 6.507983 36 H 6.022248 5.793401 4.349341 6.405492 6.493224 37 H 6.910315 4.662608 5.961435 5.391933 7.551026 38 H 3.710282 5.646792 5.099113 5.568624 3.194226 39 H 4.615823 7.252674 3.371002 7.380103 4.214236 40 H 4.697730 8.506259 2.160709 9.964720 6.002139 41 H 5.603633 9.413101 2.143075 9.806594 5.336342 42 H 1.080393 6.910530 4.872141 8.184754 3.148067 43 H 7.604669 1.079786 9.805190 2.944077 8.506698 44 H 3.132450 8.545003 5.901571 8.591565 1.080254 45 H 9.156160 2.749296 11.340013 2.161333 9.637384 46 H 7.197735 4.021174 8.793301 2.144979 6.899110 47 H 10.865011 5.081476 13.177750 3.404591 10.970290 48 H 9.296514 5.885202 11.079639 3.404221 8.682731 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807078 6.140801 8.074823 7.519123 8.387941 33 H 5.726483 4.789583 6.796230 6.025068 6.925668 34 H 6.986995 6.324565 8.191616 7.632560 8.477434 35 H 6.201706 4.737510 7.149405 5.917398 7.029255 36 H 7.666869 6.402951 8.731531 7.639899 8.721925 37 H 6.497234 5.641489 7.608490 6.887975 7.781178 38 H 6.926335 5.151313 7.762793 6.223368 7.459312 39 H 8.772868 6.957406 9.651408 8.028818 9.322657 40 H 11.143024 10.193608 12.371248 11.519822 12.545822 41 H 11.188286 9.440391 12.115180 10.514600 11.810773 42 H 9.238875 8.418623 10.348235 9.620634 10.523041 43 H 2.934091 4.300171 4.263565 5.301784 5.288129 44 H 9.792633 8.147028 10.498731 8.976976 10.127245 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238727 3.322199 0.000000 34 H 9.841037 2.599019 1.779351 0.000000 35 H 8.278132 3.058740 4.261123 4.720134 0.000000 36 H 10.008257 2.496808 4.737952 4.537812 1.776506 37 H 9.099692 2.478570 4.893225 4.857086 1.774729 38 H 8.624285 4.034606 2.557302 3.475646 3.466689 39 H 10.472433 4.285714 4.507764 4.622782 3.501485 40 H 13.904336 4.514571 6.141127 4.681949 6.487684 41 H 12.955634 5.777868 6.575290 6.168812 5.545191 42 H 11.801592 4.751536 3.639212 2.544057 6.733978 43 H 6.629026 5.160645 4.661180 5.263397 5.932403 44 H 11.108855 6.907179 4.771606 5.186597 7.116736 45 H 4.584772 6.835432 5.986955 7.042424 6.638869 46 H 4.601056 5.573709 4.243975 5.789956 3.926988 47 H 2.673485 8.952196 7.713036 9.051012 8.152413 48 H 2.675298 8.048716 6.475324 8.136802 6.159095 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969466 4.807584 0.000000 39 H 3.114202 4.662205 2.413475 0.000000 40 H 5.007797 6.207905 6.026125 4.947820 0.000000 41 H 4.500220 6.268654 4.752598 2.497633 4.296163 42 H 6.248660 7.041137 4.525507 5.267128 4.289669 43 H 6.833332 5.630714 6.634488 8.310793 9.344198 44 H 7.180130 8.307859 3.719394 4.592594 6.800074 45 H 7.953091 6.665753 7.481893 9.286306 11.196325 46 H 5.601812 5.076208 4.192872 5.928586 9.423373 47 H 9.703393 8.498859 8.809592 10.713112 13.283103 48 H 7.904834 7.330802 6.277427 7.993174 11.847312 41 42 43 44 45 41 H 0.000000 42 H 6.055490 0.000000 43 H 10.456074 7.579700 0.000000 44 H 5.570299 4.163439 9.350201 0.000000 45 H 11.633143 9.333740 2.299854 10.316014 0.000000 46 H 8.415273 7.800476 4.763214 7.314392 4.292756 47 H 13.169176 11.201625 4.722871 11.469412 2.457478 48 H 10.449404 9.983058 6.317891 8.884079 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629030 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407809464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986099694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3059 370. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 1745. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000115 -0.000001815 -0.000001177 2 9 0.000000080 -0.000001261 -0.000000393 3 9 -0.000000069 0.000000945 -0.000000244 4 8 -0.000000001 0.000000833 0.000000288 5 7 0.000000059 -0.000000481 0.000001572 6 7 -0.000000012 -0.000000212 -0.000000739 7 7 -0.000000178 0.000000119 0.000001964 8 7 0.000000083 -0.000000371 0.000002817 9 7 -0.000000040 0.000001210 0.000000326 10 6 -0.000000008 0.000000067 0.000000011 11 6 0.000000037 -0.000000248 -0.000001036 12 6 0.000000051 -0.000000762 0.000000699 13 6 -0.000000003 0.000000308 -0.000000088 14 6 -0.000000042 0.000000637 -0.000001706 15 6 0.000000033 -0.000000640 -0.000000974 16 6 0.000000023 -0.000000391 -0.000000278 17 6 -0.000000114 0.000001231 0.000000039 18 6 0.000000067 -0.000000714 -0.000000759 19 6 -0.000000036 -0.000000180 -0.000000378 20 6 -0.000000119 0.000001444 0.000000019 21 6 0.000000076 -0.000000918 0.000001985 22 6 0.000000139 -0.000001733 -0.000000991 23 6 -0.000000006 0.000000752 -0.000000175 24 6 0.000000023 -0.000000366 -0.000000543 25 6 -0.000000008 0.000000306 0.000002894 26 6 0.000000105 -0.000000832 -0.000000706 27 6 0.000000000 0.000000548 -0.000000189 28 6 0.000000043 -0.000000402 -0.000000597 29 6 0.000000053 0.000000930 0.000000144 30 6 0.000000031 0.000000474 -0.000000112 31 6 -0.000000318 0.000000756 0.000000274 32 1 0.000000084 -0.000000769 -0.000001279 33 1 0.000000059 -0.000000789 0.000000847 34 1 0.000000091 -0.000001386 0.000000465 35 1 -0.000000075 0.000001158 -0.000001465 36 1 -0.000000054 0.000000915 -0.000001754 37 1 -0.000000014 0.000000384 -0.000002409 38 1 -0.000000117 0.000000956 0.000000956 39 1 -0.000000127 0.000001763 0.000000203 40 1 0.000000066 -0.000000736 -0.000000493 41 1 -0.000000149 0.000002162 0.000000126 42 1 0.000000123 -0.000001563 0.000001765 43 1 0.000000183 -0.000002289 -0.000001016 44 1 -0.000000074 0.000000815 0.000003326 45 1 0.000000110 -0.000001560 -0.000000990 46 1 -0.000000067 0.000000922 -0.000000037 47 1 0.000000030 -0.000000842 -0.000000591 48 1 -0.000000134 0.000001629 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000067 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 19 57 DE= 2.27D-11 DEPred=-5.88D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00117 0.00297 0.00383 0.00473 0.00605 Eigenvalues --- 0.00776 0.01055 0.01228 0.01506 0.01581 Eigenvalues --- 0.01794 0.01846 0.01977 0.02071 0.02102 Eigenvalues --- 0.02151 0.02158 0.02165 0.02194 0.02209 Eigenvalues --- 0.02212 0.02219 0.02227 0.02239 0.02268 Eigenvalues --- 0.02274 0.02286 0.02294 0.02337 0.02496 Eigenvalues --- 0.02525 0.02812 0.03081 0.03472 0.03889 Eigenvalues --- 0.04961 0.05125 0.05260 0.05580 0.05632 Eigenvalues --- 0.05701 0.05862 0.06383 0.06413 0.06978 Eigenvalues --- 0.08136 0.08200 0.08372 0.09381 0.12422 Eigenvalues --- 0.14196 0.14856 0.15211 0.15921 0.15999 Eigenvalues --- 0.15999 0.16003 0.16004 0.16008 0.16022 Eigenvalues --- 0.16040 0.16101 0.16122 0.16408 0.17158 Eigenvalues --- 0.17716 0.19170 0.21143 0.21945 0.22309 Eigenvalues --- 0.22781 0.22955 0.23182 0.23980 0.24123 Eigenvalues --- 0.24207 0.24628 0.24748 0.24992 0.25146 Eigenvalues --- 0.25389 0.25601 0.25925 0.26978 0.27846 Eigenvalues --- 0.28843 0.29740 0.29990 0.31259 0.31470 Eigenvalues --- 0.32460 0.32712 0.33634 0.33942 0.34517 Eigenvalues --- 0.34586 0.34709 0.34827 0.34938 0.35145 Eigenvalues --- 0.35469 0.35498 0.35523 0.35626 0.35673 Eigenvalues --- 0.35751 0.35846 0.35987 0.36123 0.36350 Eigenvalues --- 0.36859 0.40302 0.41227 0.42106 0.42612 Eigenvalues --- 0.43028 0.43588 0.44592 0.45891 0.46532 Eigenvalues --- 0.46646 0.46992 0.47413 0.47772 0.47806 Eigenvalues --- 0.48029 0.49662 0.49942 0.50457 0.51822 Eigenvalues --- 0.52957 0.53395 0.54735 0.56045 0.61318 Eigenvalues --- 0.63512 0.65140 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.50208447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68545 0.31455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44894 0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 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0.00000 -0.00000 -0.00000 1.05861 D62 -1.03110 0.00000 0.00000 -0.00000 -0.00000 -1.03110 D63 1.92892 -0.00000 0.00000 0.00000 0.00001 1.92893 D64 -1.21815 0.00000 0.00000 0.00001 0.00001 -1.21814 D65 -2.17669 -0.00000 0.00000 0.00001 0.00001 -2.17668 D66 0.95942 0.00000 0.00000 0.00001 0.00001 0.95943 D67 -0.10597 -0.00000 0.00000 0.00001 0.00001 -0.10596 D68 3.03015 0.00000 0.00000 0.00001 0.00001 3.03015 D69 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 D70 3.13336 -0.00000 -0.00000 0.00000 0.00000 3.13337 D71 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13549 0.00000 0.00000 -0.00000 -0.00000 -3.13549 D74 0.01409 0.00000 0.00000 -0.00000 -0.00000 0.01409 D75 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 0.00000 0.00000 -3.13088 D77 3.13824 -0.00000 -0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 -0.00000 0.00000 0.00000 0.00308 D80 -3.13673 0.00000 -0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 -0.00000 0.00000 0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93241 -0.00000 -0.00000 0.00000 0.00000 -2.93241 D90 0.21099 -0.00000 -0.00000 0.00000 0.00000 0.21100 D91 0.22470 -0.00000 -0.00000 0.00001 0.00000 0.22470 D92 -2.91508 -0.00000 -0.00000 0.00001 0.00000 -2.91508 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 -0.00000 0.00000 0.00000 -3.12982 D102 0.02598 0.00000 -0.00000 0.00000 0.00000 0.02598 D103 0.00996 0.00000 -0.00000 0.00000 0.00000 0.00996 D104 -3.11742 -0.00000 -0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00815 -0.00000 0.00000 -0.00000 -0.00000 -0.00815 D108 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 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 0.000019 0.000004 NO Predicted change in Energy=-1.548724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716863 2.594890 2 9 0 -3.549013 -0.961883 1.776658 3 9 0 -6.994110 -0.947353 -1.385870 4 8 0 -0.814749 0.224939 -1.275974 5 7 0 -2.101907 2.015403 0.698697 6 7 0 1.550929 -1.060919 0.252288 7 7 0 -1.836212 2.723541 -0.423172 8 7 0 -3.642104 3.569127 0.631628 9 7 0 8.616253 1.014739 -1.665549 10 6 0 -1.510494 -0.227555 -0.142387 11 6 0 -0.881037 -1.589883 0.279211 12 6 0 -1.350829 0.812435 0.994249 13 6 0 -2.997671 -0.432029 -0.467447 14 6 0 -0.814494 -2.562917 -0.902302 15 6 0 0.484313 -1.420833 0.894327 16 6 0 -3.942819 -0.785179 0.493551 17 6 0 -3.470372 -0.263531 -1.768789 18 6 0 2.651575 -0.990970 1.079622 19 6 0 -5.287140 -0.963904 0.218979 20 6 0 -4.810637 -0.433407 -2.097504 21 6 0 -3.185549 2.525980 1.302964 22 6 0 2.407045 -1.309674 2.386692 23 6 0 -5.697942 -0.780525 -1.092149 24 6 0 3.945298 -0.575426 0.504095 25 6 0 -2.786474 3.642797 -0.416273 26 6 0 5.143785 -0.717322 1.213537 27 6 0 3.978013 -0.023423 -0.781882 28 6 0 6.346644 -0.308158 0.660833 29 6 0 5.176116 0.387157 -1.344922 30 6 0 6.366446 0.247969 -0.623229 31 6 0 7.610796 0.671963 -1.200511 32 1 0 -1.537710 -2.008209 1.047564 33 1 0 -0.294332 1.072317 1.085260 34 1 0 -1.710215 0.424347 1.946363 35 1 0 -0.148923 -2.172569 -1.672758 36 1 0 -1.807661 -2.710406 -1.333212 37 1 0 -0.435139 -3.531216 -0.567397 38 1 0 -0.997098 1.175223 -1.371434 39 1 0 -2.754329 0.001194 -2.537042 40 1 0 -5.985199 -1.234267 1.000759 41 1 0 -5.166147 -0.300251 -3.111878 42 1 0 -3.593491 2.113612 2.214438 43 1 0 3.090651 -1.315286 3.222509 44 1 0 -2.856926 4.391243 -1.192040 45 1 0 5.146223 -1.162846 2.202354 46 1 0 3.049912 0.079642 -1.331689 47 1 0 7.271336 -0.422487 1.214953 48 1 0 5.194733 0.816480 -2.340237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443018 0.000000 3 F 8.743270 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066714 3.481429 6.087446 2.960044 0.000000 6 N 2.560455 5.323807 8.701388 3.096037 4.796482 7 N 5.960373 4.621179 6.403606 2.830843 1.353013 8 N 7.148879 4.674378 5.975352 4.776659 2.188781 9 N 9.351763 12.796466 15.735675 9.472030 11.021340 10 C 3.851072 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123273 6.368281 2.390936 3.829436 12 C 3.658192 2.931277 6.372475 2.405504 1.448654 13 C 5.009057 2.370808 4.132866 2.418775 2.855207 14 C 3.924393 4.149426 6.405587 2.812787 5.018131 15 C 1.746808 4.154137 7.832643 3.017671 4.305173 16 C 5.227560 1.353762 3.587325 3.733146 3.357722 17 C 6.243753 3.614426 3.609843 2.744778 3.626944 18 C 2.535818 6.239711 9.955893 4.363791 5.637284 19 C 6.533467 2.333978 2.342982 4.863180 4.387722 20 C 7.389966 4.108542 2.353320 4.132246 4.599199 21 C 5.931028 3.538599 5.813692 4.191230 1.341681 22 C 1.716823 5.997311 10.136332 5.113719 5.851163 23 C 7.488393 3.588989 1.339461 4.989020 4.894467 24 C 3.983695 7.611404 11.107698 5.144636 6.581713 25 C 7.093353 5.156888 6.301889 4.038383 2.088110 26 C 4.710919 8.714451 12.415246 6.526075 7.760985 27 C 4.967478 8.005183 11.027508 4.824560 6.581363 28 C 6.084589 9.979802 13.511969 7.437807 8.762327 29 C 6.286459 9.364404 12.243243 5.993458 7.732863 30 C 6.762839 10.273243 13.435582 7.210837 8.751246 31 C 8.194580 11.665090 14.695572 8.437733 9.987412 32 H 2.779035 2.381537 6.067893 3.302794 4.077925 33 H 3.339739 3.899865 7.421090 2.562091 2.075130 34 H 3.327030 2.309028 6.395693 3.350386 2.059502 35 H 4.385500 4.992478 6.959888 2.519683 5.193943 36 H 4.792732 3.970004 5.478173 3.099258 5.152524 37 H 3.834298 4.668220 7.096925 3.841208 5.928413 38 H 5.211154 4.581482 6.361579 0.972319 2.492378 39 H 6.448611 4.490774 4.494517 2.324290 3.866872 40 H 6.940276 2.571228 2.606956 5.834925 5.072628 41 H 8.342749 5.191402 2.596015 4.751950 5.410388 42 H 5.805411 3.106816 5.822022 4.844737 2.128836 43 H 2.454234 6.804448 11.093914 6.153112 6.665266 44 H 8.042138 6.160204 6.756809 4.640649 3.128827 45 H 4.446119 8.707969 12.661337 7.039737 8.055906 46 H 4.891286 7.368338 10.096536 3.867793 5.866078 47 H 6.788082 10.848337 14.510090 8.485791 9.698840 48 H 7.106963 9.826724 12.352725 6.131595 7.994591 6 7 8 9 10 6 N 0.000000 7 N 5.123583 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663842 12.730641 0.000000 10 C 3.197276 2.982264 4.422403 10.315732 0.000000 11 C 2.488973 4.473402 5.862002 10.038160 1.558814 12 C 3.532727 2.428375 3.602885 10.317858 1.548875 13 C 4.647933 3.362821 4.199107 11.764856 1.535959 14 C 3.030561 5.405563 6.924614 10.115392 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545180 16 C 5.505952 4.193959 4.366861 12.869798 2.575183 17 C 5.471201 3.661115 4.525567 12.154470 2.547077 18 C 1.378694 6.016329 7.784958 6.865582 4.404422 19 C 6.838838 5.091023 4.839916 14.169362 3.864693 20 C 6.810640 4.649399 4.983363 13.511665 3.841329 21 C 6.033572 2.199837 1.321850 12.262889 3.532252 22 C 2.313114 6.493643 7.967129 7.770317 4.786892 23 C 7.377822 5.257277 5.110513 14.437726 4.329266 24 C 2.456036 6.720779 8.646516 5.390158 5.504963 25 C 6.433115 1.322148 1.354853 11.768159 4.084453 26 C 3.735060 7.952278 9.793064 4.831895 6.808659 27 C 2.834897 6.440473 8.542283 4.834452 5.529406 28 C 4.871596 8.793486 10.714909 3.509022 7.898499 29 C 4.217818 7.448561 9.580850 3.511581 6.821636 30 C 5.066450 8.570419 10.619596 2.595381 7.905917 31 C 6.468036 9.698412 11.763419 1.159612 9.226413 32 H 3.327087 4.964033 5.975629 10.936277 2.141834 33 H 2.941007 2.716487 4.200882 9.325706 2.162367 34 H 3.963706 3.304068 3.917953 10.955840 2.197212 35 H 2.798404 5.327316 7.104897 9.326698 2.824710 36 H 4.063834 5.509698 6.830689 11.074527 2.769643 37 H 3.273945 6.411379 7.882712 10.188196 3.500171 38 H 3.758888 2.000151 4.091343 9.619188 1.934404 39 H 5.238673 3.566870 4.853736 11.448883 2.708104 40 H 7.575189 5.908123 5.357140 15.012316 4.726863 41 H 7.550850 5.240317 5.595410 13.920331 4.710303 42 H 6.355528 3.227542 2.150854 12.858448 3.921041 43 H 3.355244 7.340102 8.712069 7.736563 5.803121 44 H 7.158305 2.101011 2.148986 11.969078 4.924220 45 H 4.091367 8.411408 10.104129 5.634151 7.119301 46 H 2.461059 5.629371 7.798345 5.654204 4.722935 47 H 5.835870 9.773862 11.635137 3.488798 8.888246 48 H 4.850064 7.533008 9.721046 3.493037 7.133066 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173012 3.085690 1.393390 3.859427 4.490453 17 C 3.557832 3.644797 1.394750 3.618240 4.906227 18 C 3.671335 4.390763 5.883861 4.291000 2.217238 19 C 4.450756 4.387592 2.448620 4.880439 5.828769 20 C 4.735818 4.804304 2.438019 4.683213 6.161377 21 C 4.826922 2.529375 3.452458 6.031747 5.404831 22 C 3.915543 4.534740 6.174733 4.771417 2.436475 23 C 5.073289 5.078185 2.793414 5.202022 6.525056 24 C 4.936922 5.496851 7.012081 5.346372 3.584050 25 C 5.612070 3.472980 4.080616 6.529610 6.168960 26 C 6.158961 6.675947 8.318078 6.586660 4.723082 27 C 5.214410 5.678896 6.994712 5.425094 4.119268 28 C 7.350362 7.785756 9.413001 7.668718 5.971557 29 C 6.575378 6.946481 8.261467 6.692254 5.504188 30 C 7.531142 7.905137 9.390067 7.716531 6.299791 31 C 8.911607 9.227537 10.690919 9.029888 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618881 34 H 2.743002 1.089171 2.866601 4.223856 3.054083 35 H 2.164646 4.179444 3.549312 1.090393 2.748822 36 H 2.171201 4.246903 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726856 38 H 3.222407 2.419338 2.720798 3.771885 3.750701 39 H 3.737918 3.885607 2.128409 3.606938 4.928008 40 H 5.167163 5.066203 3.424111 5.667728 6.473076 41 H 5.614695 5.714455 3.422377 5.379476 7.016628 42 H 4.981806 2.865564 3.745370 6.269515 5.555491 43 H 4.951031 5.405468 7.173812 5.815566 3.496365 44 H 6.468585 4.456013 4.879425 7.253676 7.021184 45 H 6.341032 6.897314 8.601449 6.865073 4.848803 46 H 4.564501 5.031252 6.130415 4.701183 3.713337 47 H 8.288523 8.712949 10.405915 8.628143 6.867546 48 H 7.040388 7.345965 8.495976 7.042641 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791234 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491759 4.159106 6.818419 4.215566 4.791875 22 C 6.646793 7.273684 1.367406 8.001189 8.542295 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890912 7.762438 1.475678 9.245005 9.135365 25 C 4.666035 4.190038 7.299443 5.280016 4.851723 26 C 9.115337 9.127097 2.510762 10.481133 10.494481 27 C 8.058944 7.517319 2.482092 9.366391 8.896028 28 C 10.301873 10.113302 3.780893 11.660625 11.493870 29 C 9.375998 8.681292 3.761776 10.665406 10.048629 30 C 10.420918 9.916498 4.270239 11.746660 11.294466 31 C 11.767715 11.135097 5.705982 13.078523 12.502738 32 H 2.754502 3.835482 4.311138 3.979366 4.804530 33 H 4.136649 4.474071 3.596603 5.461205 5.726622 34 H 2.925429 4.168175 4.666860 4.207789 5.167323 35 H 4.583818 3.832189 4.100557 5.607211 4.993663 36 H 3.406238 2.990239 5.353786 4.191222 3.845352 37 H 4.579317 4.618847 4.323578 5.545394 5.575180 38 H 3.999827 2.888770 4.900294 5.050717 4.202137 39 H 3.348938 1.083057 6.579396 3.865514 2.147202 40 H 2.151803 3.864851 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389170 4.640265 7.065911 4.039976 5.153794 43 H 7.562931 8.310612 2.211319 8.906854 9.566118 44 H 5.551191 4.730315 8.029461 6.047686 5.283379 45 H 9.255988 9.530186 2.741046 10.622072 10.870139 46 H 7.278578 6.543923 2.668203 8.544004 7.914413 47 H 11.243186 11.149542 4.656574 12.609537 12.527832 48 H 9.700027 8.750830 4.629251 10.935677 10.086059 21 22 23 24 25 21 C 0.000000 22 C 6.867592 0.000000 23 C 4.793919 8.835901 0.000000 24 C 7.817026 2.539589 9.776612 0.000000 25 C 2.088616 7.704299 5.338467 7.997327 0.000000 26 C 8.938949 3.035938 11.084369 1.399933 9.195430 27 C 7.884330 3.763275 9.710487 1.399827 7.702799 28 C 9.965309 4.416114 12.180646 2.421252 10.009198 29 C 9.027918 4.946912 10.939493 2.420815 8.652423 30 C 10.007006 5.211788 12.117225 2.794780 9.764406 31 C 11.236807 6.623740 13.388202 4.230548 10.841776 32 H 4.831095 4.224016 4.836643 5.693118 5.969597 33 H 3.243403 3.829497 6.113356 4.585551 3.882362 34 H 2.647156 4.489160 5.156184 5.921530 4.135070 35 H 6.336590 4.874084 5.750348 4.904305 6.507988 36 H 6.022271 5.793401 4.349349 6.405496 6.493230 37 H 6.910328 4.662607 5.961439 5.391940 7.551031 38 H 3.710292 5.646806 5.099106 5.568632 3.194232 39 H 4.615858 7.252677 3.371002 7.380109 4.214258 40 H 4.697748 8.506249 2.160709 9.964714 6.002131 41 H 5.603675 9.413100 2.143075 9.806600 5.336361 42 H 1.080393 6.910499 4.872192 8.184714 3.148067 43 H 7.604648 1.079786 9.805182 2.944077 8.506698 44 H 3.132449 8.545009 5.901570 8.591562 1.080254 45 H 9.156132 2.749296 11.340010 2.161333 9.637379 46 H 7.197704 4.021174 8.793305 2.144979 6.899091 47 H 10.864973 5.081476 13.177749 3.404591 10.970277 48 H 9.296474 5.885201 11.079644 3.404221 8.682705 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807078 6.140801 8.074823 7.519124 8.387941 33 H 5.726464 4.789551 6.796206 6.025034 6.925637 34 H 6.986971 6.324536 8.191590 7.632529 8.477404 35 H 6.201710 4.737519 7.149411 5.917408 7.029264 36 H 7.666872 6.402958 8.731536 7.639908 8.721932 37 H 6.497239 5.641500 7.608498 6.887988 7.781190 38 H 6.926345 5.151315 7.762801 6.223369 7.459315 39 H 8.772874 6.957415 9.651416 8.028828 9.322667 40 H 11.143016 10.193603 12.371240 11.519818 12.545816 41 H 11.188291 9.440401 12.115187 10.514612 11.810784 42 H 9.238831 8.418582 10.348186 9.620588 10.522991 43 H 2.934091 4.300170 4.263565 5.301783 5.288128 44 H 9.792631 8.147018 10.498725 8.976962 10.127234 45 H 1.084553 3.401273 2.132554 3.871249 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238694 3.322205 0.000000 34 H 9.841005 2.599024 1.779351 0.000000 35 H 8.278141 3.058740 4.261113 4.720132 0.000000 36 H 10.008265 2.496808 4.737949 4.537818 1.776506 37 H 9.099704 2.478570 4.893221 4.857086 1.774729 38 H 8.624287 4.034606 2.557306 3.475648 3.466685 39 H 10.472443 4.285704 4.507766 4.622787 3.501481 40 H 13.904330 4.514570 6.141126 4.681950 6.487697 41 H 12.955647 5.777857 6.575293 6.168817 5.545193 42 H 11.801537 4.751552 3.639202 2.544054 6.733995 43 H 6.629025 5.160644 4.661180 5.263382 5.932403 44 H 11.108840 6.907180 4.771609 5.186596 7.116740 45 H 4.584772 6.835432 5.986943 7.042404 6.638870 46 H 4.601056 5.573709 4.243939 5.789928 3.927000 47 H 2.673484 8.952196 7.713015 9.050987 8.152417 48 H 2.675298 8.048717 6.475286 8.136770 6.159107 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807581 0.000000 39 H 3.114187 4.662195 2.413472 0.000000 40 H 5.007817 6.207918 6.026118 4.947820 0.000000 41 H 4.500214 6.268648 4.752592 2.497633 4.296163 42 H 6.248693 7.041156 4.525518 5.267169 4.289706 43 H 6.833331 5.630713 6.634503 8.310797 9.344185 44 H 7.180133 8.307862 3.719399 4.592612 6.800060 45 H 7.953092 6.665755 7.481905 9.286311 11.196315 46 H 5.601820 5.076220 4.192871 5.928595 9.423370 47 H 9.703397 8.498866 8.809601 10.713120 13.283094 48 H 7.904844 7.330817 6.277424 7.993185 11.847308 41 42 43 44 45 41 H 0.000000 42 H 6.055544 0.000000 43 H 10.456073 7.579664 0.000000 44 H 5.570313 4.163438 9.350208 0.000000 45 H 11.633146 9.333698 2.299854 10.316017 0.000000 46 H 8.415284 7.800440 4.763214 7.314379 4.292756 47 H 13.169183 11.201573 4.722870 11.469407 2.457478 48 H 10.449419 9.983011 6.317890 8.884059 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407951064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986241739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3166 638. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1408 429. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000128 -0.000001815 -0.000001229 2 9 0.000000085 -0.000001301 -0.000000511 3 9 -0.000000153 0.000000927 -0.000000269 4 8 -0.000000078 0.000000916 0.000000182 5 7 -0.000000002 -0.000000500 0.000001699 6 7 0.000000038 -0.000000233 -0.000000766 7 7 0.000000150 0.000000488 0.000002383 8 7 -0.000000149 -0.000000507 0.000002672 9 7 -0.000000169 0.000001130 0.000000367 10 6 -0.000000095 0.000000116 0.000000128 11 6 0.000000034 -0.000000234 -0.000000947 12 6 -0.000000003 -0.000000633 0.000000668 13 6 -0.000000054 0.000000271 -0.000000169 14 6 -0.000000039 0.000000599 -0.000001737 15 6 0.000000021 -0.000000647 -0.000000907 16 6 0.000000042 -0.000000380 -0.000000246 17 6 -0.000000045 0.000001248 0.000000115 18 6 0.000000036 -0.000000784 -0.000000784 19 6 0.000000058 -0.000000213 -0.000000323 20 6 -0.000000154 0.000001462 -0.000000005 21 6 0.000000164 -0.000001262 0.000001957 22 6 0.000000155 -0.000001657 -0.000000937 23 6 0.000000057 0.000000744 -0.000000151 24 6 0.000000054 -0.000000360 -0.000000518 25 6 -0.000000001 0.000000275 0.000002628 26 6 0.000000058 -0.000000852 -0.000000684 27 6 -0.000000079 0.000000550 -0.000000149 28 6 -0.000000015 -0.000000593 -0.000000237 29 6 -0.000000245 0.000000957 -0.000000024 30 6 -0.000000127 0.000000408 -0.000000064 31 6 0.000000283 0.000000990 -0.000000001 32 1 0.000000090 -0.000000764 -0.000001275 33 1 0.000000027 -0.000000792 0.000000847 34 1 0.000000113 -0.000001383 0.000000421 35 1 -0.000000087 0.000001150 -0.000001454 36 1 -0.000000056 0.000000928 -0.000001753 37 1 -0.000000034 0.000000381 -0.000002395 38 1 -0.000000037 0.000000940 0.000000946 39 1 -0.000000105 0.000001815 0.000000235 40 1 0.000000058 -0.000000767 -0.000000496 41 1 -0.000000171 0.000002190 0.000000101 42 1 0.000000056 -0.000001585 0.000001727 43 1 0.000000171 -0.000002282 -0.000001026 44 1 -0.000000067 0.000000856 0.000003306 45 1 0.000000127 -0.000001548 -0.000001029 46 1 -0.000000038 0.000000948 -0.000000032 47 1 0.000000107 -0.000000863 -0.000000594 48 1 -0.000000107 0.000001668 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000920 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 0.000000105 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 19 58 DE= 0.00D+00 DEPred=-1.55D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00098 0.00265 0.00315 0.00540 0.00730 Eigenvalues --- 0.00833 0.01059 0.01254 0.01502 0.01595 Eigenvalues --- 0.01814 0.01852 0.02054 0.02078 0.02104 Eigenvalues --- 0.02151 0.02164 0.02174 0.02196 0.02210 Eigenvalues --- 0.02212 0.02224 0.02230 0.02253 0.02272 Eigenvalues --- 0.02278 0.02286 0.02338 0.02347 0.02502 Eigenvalues --- 0.02539 0.02892 0.03196 0.03477 0.03881 Eigenvalues --- 0.04918 0.05161 0.05243 0.05588 0.05633 Eigenvalues --- 0.05701 0.05853 0.06410 0.06459 0.06938 Eigenvalues --- 0.08150 0.08190 0.08376 0.09402 0.12575 Eigenvalues --- 0.14179 0.14753 0.15152 0.15928 0.15999 Eigenvalues --- 0.15999 0.16003 0.16006 0.16010 0.16023 Eigenvalues --- 0.16051 0.16117 0.16130 0.16385 0.17151 Eigenvalues --- 0.17776 0.19294 0.21103 0.21916 0.22269 Eigenvalues --- 0.22782 0.22946 0.23168 0.23927 0.24153 Eigenvalues --- 0.24204 0.24691 0.24741 0.25004 0.25062 Eigenvalues --- 0.25376 0.25504 0.25940 0.26938 0.27903 Eigenvalues --- 0.28761 0.29684 0.29868 0.31310 0.31499 Eigenvalues --- 0.32348 0.32825 0.33654 0.34000 0.34518 Eigenvalues --- 0.34581 0.34706 0.34826 0.34936 0.35161 Eigenvalues --- 0.35472 0.35495 0.35531 0.35633 0.35668 Eigenvalues --- 0.35744 0.35830 0.35994 0.36119 0.36337 Eigenvalues --- 0.36822 0.40328 0.41414 0.42158 0.42620 Eigenvalues --- 0.43070 0.43545 0.44620 0.45836 0.46560 Eigenvalues --- 0.46666 0.46994 0.47475 0.47800 0.47842 Eigenvalues --- 0.48048 0.49487 0.50174 0.50425 0.51868 Eigenvalues --- 0.53032 0.53428 0.54829 0.55991 0.61339 Eigenvalues --- 0.63463 0.65248 1.28456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.28725334D-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: 0.25381 0.74619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 -0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.624182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716854 2.594893 2 9 0 -3.549018 -0.961909 1.776651 3 9 0 -6.994105 -0.947355 -1.385888 4 8 0 -0.814747 0.224950 -1.275962 5 7 0 -2.101916 2.015402 0.698711 6 7 0 1.550931 -1.060915 0.252289 7 7 0 -1.836207 2.723551 -0.423148 8 7 0 -3.642118 3.569121 0.631631 9 7 0 8.616257 1.014714 -1.665569 10 6 0 -1.510495 -0.227551 -0.142379 11 6 0 -0.881035 -1.589879 0.279214 12 6 0 -1.350840 0.812434 0.994262 13 6 0 -2.997671 -0.432028 -0.467446 14 6 0 -0.814491 -2.562909 -0.902302 15 6 0 0.484314 -1.420828 0.894330 16 6 0 -3.942820 -0.785192 0.493544 17 6 0 -3.470369 -0.263516 -1.768788 18 6 0 2.651577 -0.990964 1.079623 19 6 0 -5.287140 -0.963918 0.218967 20 6 0 -4.810632 -0.433392 -2.097509 21 6 0 -3.185569 2.525970 1.302965 22 6 0 2.407048 -1.309665 2.386694 23 6 0 -5.697938 -0.780525 -1.092161 24 6 0 3.945301 -0.575425 0.504093 25 6 0 -2.786472 3.642803 -0.416256 26 6 0 5.143785 -0.717291 1.213546 27 6 0 3.978019 -0.023458 -0.781899 28 6 0 6.346644 -0.308133 0.660838 29 6 0 5.176123 0.387116 -1.344944 30 6 0 6.366449 0.247957 -0.623240 31 6 0 7.610799 0.671944 -1.200527 32 1 0 -1.537706 -2.008209 1.047566 33 1 0 -0.294344 1.072316 1.085283 34 1 0 -1.710232 0.424340 1.946372 35 1 0 -0.148921 -2.172558 -1.672757 36 1 0 -1.807659 -2.710399 -1.333212 37 1 0 -0.435135 -3.531209 -0.567400 38 1 0 -0.997091 1.175236 -1.371414 39 1 0 -2.754324 0.001221 -2.537036 40 1 0 -5.985200 -1.234294 1.000741 41 1 0 -5.166139 -0.300224 -3.111882 42 1 0 -3.593524 2.113594 2.214430 43 1 0 3.090653 -1.315278 3.222510 44 1 0 -2.856916 4.391255 -1.192017 45 1 0 5.146220 -1.162784 2.202376 46 1 0 3.049921 0.079584 -1.331716 47 1 0 7.271333 -0.422438 1.214967 48 1 0 5.194742 0.816410 -2.340272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605391 4.266534 6.290536 0.000000 5 N 5.066709 3.481442 6.087446 2.960043 0.000000 6 N 2.560455 5.323811 8.701388 3.096035 4.796489 7 N 5.960362 4.621196 6.403618 2.830844 1.353013 8 N 7.148878 4.674395 5.975345 4.776653 2.188781 9 N 9.351764 12.796477 15.735671 9.472030 11.021362 10 C 3.851069 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123267 6.368283 2.390935 3.829436 12 C 3.658187 2.931282 6.372473 2.405504 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855208 14 C 3.924396 4.149413 6.405584 2.812789 5.018131 15 C 1.746808 4.154139 7.832645 3.017667 4.305175 16 C 5.227563 1.353762 3.587325 3.733146 3.357730 17 C 6.243755 3.614426 3.609843 2.744777 3.626938 18 C 2.535818 6.239718 9.955895 4.363787 5.637289 19 C 6.533472 2.333978 2.342982 4.863180 4.387728 20 C 7.389970 4.108542 2.353320 4.132245 4.599194 21 C 5.931030 3.538612 5.813679 4.191224 1.341681 22 C 1.716823 5.997317 10.136337 5.113713 5.851163 23 C 7.488398 3.588989 1.339461 4.989020 4.894467 24 C 3.983695 7.611412 11.107698 5.144633 6.581724 25 C 7.093345 5.156907 6.301897 4.038380 2.088110 26 C 4.710919 8.714456 12.415247 6.526069 7.760982 27 C 4.967480 8.005196 11.027506 4.824563 6.581395 28 C 6.084589 9.979809 13.511968 7.437802 8.762329 29 C 6.286461 9.364417 12.243240 5.993461 7.732896 30 C 6.762841 10.273254 13.435580 7.210836 8.751264 31 C 8.194582 11.665101 14.695568 8.437733 9.987433 32 H 2.779036 2.381529 6.067899 3.302794 4.077925 33 H 3.339726 3.899868 7.421089 2.562094 2.075130 34 H 3.327033 2.309031 6.395687 3.350386 2.059503 35 H 4.385501 4.992468 6.959882 2.519685 5.193944 36 H 4.792735 3.969987 5.478168 3.099261 5.152523 37 H 3.834303 4.668205 7.096923 3.841210 5.928413 38 H 5.211141 4.581488 6.361586 0.972319 2.492375 39 H 6.448612 4.490774 4.494517 2.324289 3.866862 40 H 6.940282 2.571228 2.606957 5.834925 5.072637 41 H 8.342754 5.191402 2.596015 4.751949 5.410380 42 H 5.805420 3.106823 5.821997 4.844731 2.128836 43 H 2.454234 6.804456 11.093920 6.153106 6.665266 44 H 8.042128 6.160225 6.756825 4.640646 3.128827 45 H 4.446119 8.707971 12.661341 7.039728 8.055889 46 H 4.891289 7.368354 10.096534 3.867803 5.866127 47 H 6.788082 10.848342 14.510090 8.485784 9.698834 48 H 7.106965 9.826740 12.352721 6.131602 7.994637 6 7 8 9 10 6 N 0.000000 7 N 5.123583 0.000000 8 N 6.967703 2.255851 0.000000 9 N 7.609550 10.663851 12.730666 0.000000 10 C 3.197279 2.982268 4.422400 10.315737 0.000000 11 C 2.488973 4.473404 5.862001 10.038159 1.558814 12 C 3.532737 2.428374 3.602885 10.317879 1.548875 13 C 4.647935 3.362831 4.199104 11.764858 1.535959 14 C 3.030559 5.405567 6.924609 10.115383 2.552607 15 C 1.295926 4.929142 6.480435 8.866422 2.545180 16 C 5.505954 4.193974 4.366867 12.869804 2.575183 17 C 5.471202 3.661120 4.525551 12.154466 2.547077 18 C 1.378694 6.016324 7.784964 6.865583 4.404423 19 C 6.838840 5.091039 4.839921 14.169365 3.864693 20 C 6.810640 4.649406 4.983347 13.511659 3.841329 21 C 6.033581 2.199837 1.321850 12.262919 3.532248 22 C 2.313114 6.493632 7.967133 7.770319 4.786891 23 C 7.377823 5.257290 5.110506 14.437723 4.329266 24 C 2.456036 6.720777 8.646528 5.390159 5.504966 25 C 6.433116 1.322148 1.354853 11.768171 4.084454 26 C 3.735063 7.952260 9.793060 4.831895 6.808658 27 C 2.834894 6.440495 8.542317 4.834452 5.529415 28 C 4.871597 8.793474 10.714910 3.509023 7.898499 29 C 4.217815 7.448584 9.580886 3.511581 6.821645 30 C 5.066450 8.570424 10.619616 2.595381 7.905921 31 C 6.468036 9.698419 11.763442 1.159612 9.226418 32 H 3.327087 4.964036 5.975630 10.936276 2.141834 33 H 2.941019 2.716483 4.200883 9.325734 2.162368 34 H 3.963721 3.304068 3.917955 10.955868 2.197212 35 H 2.798401 5.327320 7.104893 9.326687 2.824711 36 H 4.063832 5.509704 6.830682 11.074517 2.769643 37 H 3.273942 6.411382 7.882708 10.188184 3.500171 38 H 3.758883 2.000151 4.091337 9.619187 1.934404 39 H 5.238672 3.566867 4.853714 11.448874 2.708104 40 H 7.575190 5.908142 5.357151 15.012321 4.726863 41 H 7.550849 5.240320 5.595388 13.920320 4.710303 42 H 6.355542 3.227542 2.150854 12.858487 3.921035 43 H 3.355244 7.340090 8.712073 7.736568 5.803120 44 H 7.158303 2.101011 2.148986 11.969084 4.924222 45 H 4.091372 8.411377 10.104110 5.634151 7.119298 46 H 2.461053 5.629414 7.798396 5.654204 4.722949 47 H 5.835872 9.773840 11.635129 3.488799 8.888244 48 H 4.850060 7.533047 9.721097 3.493037 7.133078 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859418 4.490455 17 C 3.557836 3.644793 1.394750 3.618245 4.906229 18 C 3.671335 4.390772 5.883863 4.290999 2.217238 19 C 4.450755 4.387593 2.448620 4.880431 5.828771 20 C 4.735822 4.804300 2.438019 4.683216 6.161379 21 C 4.826921 2.529375 3.452451 6.031742 5.404835 22 C 3.915543 4.534743 6.174735 4.771418 2.436475 23 C 5.073291 5.078183 2.793414 5.202019 6.525058 24 C 4.936922 5.496865 7.012083 5.346369 3.584050 25 C 5.612070 3.472980 4.080621 6.529611 6.168958 26 C 6.158964 6.675949 8.318077 6.586666 4.723084 27 C 5.214407 5.678926 6.994717 5.425077 4.119267 28 C 7.350364 7.785762 9.413001 7.668721 5.971559 29 C 6.575375 6.946512 8.261471 6.692237 5.504187 30 C 7.531141 7.905156 9.390069 7.716524 6.299791 31 C 8.911606 9.227557 10.690921 9.029880 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175633 2.618881 34 H 2.743003 1.089171 2.866598 4.223856 3.054091 35 H 2.164646 4.179447 3.549309 1.090393 2.748821 36 H 2.171201 4.246901 2.712315 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222406 2.419336 2.720803 3.771888 3.750694 39 H 3.737924 3.885602 2.128409 3.606948 4.928009 40 H 5.167160 5.066205 3.424111 5.667718 6.473078 41 H 5.614700 5.714450 3.422377 5.379482 7.016631 42 H 4.981804 2.865564 3.745356 6.269508 5.555499 43 H 4.951031 5.405470 7.173814 5.815566 3.496365 44 H 6.468585 4.456012 4.879434 7.253678 7.021180 45 H 6.341038 6.897304 8.601449 6.865090 4.848808 46 H 4.564495 5.031296 6.130422 4.701154 3.713334 47 H 8.288525 8.712949 10.405914 8.628151 6.867548 48 H 7.040383 7.346004 8.495982 7.042616 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791233 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491760 4.159088 6.818430 4.215564 4.791856 22 C 6.646797 7.273684 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890917 7.762437 1.475679 9.245009 9.135364 25 C 4.666049 4.190034 7.299441 5.280031 4.851722 26 C 9.115339 9.127095 2.510763 10.481136 10.494480 27 C 8.058951 7.517317 2.482092 9.366396 8.896025 28 C 10.301876 10.113299 3.780893 11.660627 11.493867 29 C 9.376005 8.681289 3.761776 10.665410 10.048625 30 C 10.420923 9.916495 4.270239 11.746663 11.294461 31 C 11.767721 11.135093 5.705982 13.078526 12.502732 32 H 2.754503 3.835490 4.311138 3.979369 4.804539 33 H 4.136650 4.474070 3.596611 5.461206 5.726620 34 H 2.925428 4.168170 4.666875 4.207786 5.167317 35 H 4.583810 3.832190 4.100555 5.607203 4.993662 36 H 3.406226 2.990245 5.353785 4.191210 3.845356 37 H 4.579308 4.618852 4.323577 5.545386 5.575184 38 H 3.999833 2.888774 4.900285 5.050724 4.202141 39 H 3.348938 1.083056 6.579394 3.865514 2.147202 40 H 2.151803 3.864851 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389161 4.640242 7.065930 4.039962 5.153767 43 H 7.562936 8.310612 2.211319 8.906860 9.566120 44 H 5.551208 4.730315 8.029454 6.047706 5.283384 45 H 9.255989 9.530185 2.741047 10.622074 10.870140 46 H 7.278588 6.543923 2.668203 8.544010 7.914410 47 H 11.243188 11.149538 4.656574 12.609539 12.527829 48 H 9.700036 8.750828 4.629251 10.935681 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793906 8.835905 0.000000 24 C 7.817043 2.539590 9.776612 0.000000 25 C 2.088616 7.704292 5.338475 7.997328 0.000000 26 C 8.938953 3.035937 11.084369 1.399934 9.195414 27 C 7.884367 3.763278 9.710487 1.399827 7.702824 28 C 9.965318 4.416114 12.180645 2.421252 10.009187 29 C 9.027958 4.946915 10.939492 2.420815 8.652449 30 C 10.007031 5.211789 12.117224 2.794781 9.764414 31 C 11.236835 6.623742 13.388200 4.230548 10.841786 32 H 4.831093 4.224016 4.836649 5.693118 5.969600 33 H 3.243405 3.829494 6.113355 4.585566 3.882360 34 H 2.647157 4.489171 5.156179 5.921550 4.135070 35 H 6.336586 4.874085 5.750343 4.904300 6.507987 36 H 6.022261 5.793402 4.349344 6.405493 6.493232 37 H 6.910324 4.662610 5.961437 5.391936 7.551031 38 H 3.710286 5.646793 5.099112 5.568624 3.194229 39 H 4.615836 7.252675 3.371002 7.380105 4.214245 40 H 4.697751 8.506255 2.160709 9.964718 6.002151 41 H 5.603652 9.413101 2.143075 9.806597 5.336355 42 H 1.080393 6.910517 4.872168 8.184739 3.148067 43 H 7.604657 1.079786 9.805187 2.944078 8.506691 44 H 3.132450 8.544998 5.901584 8.591557 1.080254 45 H 9.156121 2.749293 11.340012 2.161334 9.637349 46 H 7.197756 4.021178 8.793305 2.144979 6.899136 47 H 10.864974 5.081475 13.177749 3.404591 10.970256 48 H 9.296526 5.885205 11.079642 3.404221 8.682748 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807080 6.140798 8.074825 7.519121 8.387941 33 H 5.726464 4.789590 6.796213 6.025073 6.925661 34 H 6.986981 6.324571 8.191604 7.632564 8.477429 35 H 6.201716 4.737499 7.149413 5.917388 7.029255 36 H 7.666878 6.402942 8.731539 7.639891 8.721924 37 H 6.497250 5.641476 7.608503 6.887964 7.781180 38 H 6.926329 5.151322 7.762788 6.223376 7.459312 39 H 8.772870 6.957410 9.651410 8.028822 9.322660 40 H 11.143020 10.193609 12.371244 11.519824 12.545821 41 H 11.188289 9.440394 12.115183 10.514603 11.810776 42 H 9.238844 8.418625 10.348205 9.620633 10.523024 43 H 2.934088 4.300176 4.263564 5.301789 5.288132 44 H 9.792609 8.147038 10.498706 8.976983 10.127235 45 H 1.084553 3.401273 2.132554 3.871248 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794503 0.000000 33 H 8.238720 3.322199 0.000000 34 H 9.841032 2.599021 1.779351 0.000000 35 H 8.278131 3.058740 4.261119 4.720134 0.000000 36 H 10.008257 2.496808 4.737950 4.537814 1.776506 37 H 9.099693 2.478570 4.893222 4.857087 1.774729 38 H 8.624285 4.034606 2.557304 3.475647 3.466688 39 H 10.472436 4.285713 4.507764 4.622781 3.501488 40 H 13.904335 4.514570 6.141127 4.681948 6.487687 41 H 12.955638 5.777867 6.575291 6.168810 5.545195 42 H 11.801574 4.751549 3.639206 2.544056 6.733989 43 H 6.629029 5.160644 4.661176 5.263393 5.932403 44 H 11.108843 6.907184 4.771606 5.186597 7.116740 45 H 4.584771 6.835437 5.986928 7.042403 6.638887 46 H 4.601056 5.573705 4.243996 5.789972 3.926964 47 H 2.673485 8.952199 7.713013 9.050995 8.152425 48 H 2.675298 8.048713 6.475336 8.136812 6.159078 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807583 0.000000 39 H 3.114201 4.662206 2.413473 0.000000 40 H 5.007802 6.207907 6.026125 4.947820 0.000000 41 H 4.500222 6.268656 4.752596 2.497633 4.296163 42 H 6.248678 7.041150 4.525512 5.267144 4.289698 43 H 6.833332 5.630715 6.634490 8.310794 9.344193 44 H 7.180137 8.307864 3.719397 4.592603 6.800085 45 H 7.953108 6.665780 7.481884 9.286309 11.196319 46 H 5.601793 5.076182 4.192891 5.928592 9.423378 47 H 9.703405 8.498879 8.809584 10.713114 13.283097 48 H 7.904819 7.330783 6.277439 7.993178 11.847315 41 42 43 44 45 41 H 0.000000 42 H 6.055513 0.000000 43 H 10.456074 7.579685 0.000000 44 H 5.570312 4.163439 9.350196 0.000000 45 H 11.633147 9.333698 2.299844 10.315980 0.000000 46 H 8.415277 7.800494 4.763221 7.314420 4.292756 47 H 13.169179 11.201585 4.722867 11.469378 2.457477 48 H 10.449407 9.983067 6.317897 8.884098 4.955321 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629030 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403620009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981910762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 1743. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3039 1915. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000124 -0.000001844 -0.000001190 2 9 0.000000111 -0.000001276 -0.000000425 3 9 -0.000000040 0.000000946 -0.000000230 4 8 -0.000000006 0.000000922 0.000000288 5 7 0.000000039 -0.000000519 0.000001562 6 7 0.000000099 -0.000000226 -0.000000786 7 7 0.000000025 0.000000356 0.000001985 8 7 0.000000055 -0.000000515 0.000002834 9 7 -0.000000074 0.000001192 0.000000346 10 6 -0.000000037 0.000000090 -0.000000051 11 6 0.000000045 -0.000000276 -0.000001035 12 6 0.000000064 -0.000000779 0.000000687 13 6 0.000000036 0.000000365 -0.000000103 14 6 -0.000000041 0.000000630 -0.000001702 15 6 -0.000000000 -0.000000639 -0.000000884 16 6 -0.000000003 -0.000000372 -0.000000202 17 6 -0.000000114 0.000001219 0.000000022 18 6 0.000000039 -0.000000780 -0.000000793 19 6 0.000000001 -0.000000182 -0.000000333 20 6 -0.000000110 0.000001438 0.000000033 21 6 -0.000000082 -0.000000828 0.000002036 22 6 0.000000128 -0.000001651 -0.000000979 23 6 -0.000000066 0.000000750 -0.000000262 24 6 0.000000046 -0.000000368 -0.000000525 25 6 -0.000000033 0.000000146 0.000002808 26 6 0.000000032 -0.000000882 -0.000000710 27 6 -0.000000037 0.000000564 -0.000000114 28 6 0.000000050 -0.000000480 -0.000000502 29 6 -0.000000083 0.000000974 0.000000085 30 6 -0.000000036 0.000000441 -0.000000075 31 6 -0.000000071 0.000000847 0.000000157 32 1 0.000000053 -0.000000772 -0.000001258 33 1 0.000000082 -0.000000788 0.000000836 34 1 0.000000077 -0.000001402 0.000000489 35 1 -0.000000081 0.000001163 -0.000001455 36 1 -0.000000057 0.000000919 -0.000001752 37 1 -0.000000019 0.000000388 -0.000002401 38 1 -0.000000110 0.000000942 0.000000961 39 1 -0.000000132 0.000001757 0.000000216 40 1 0.000000050 -0.000000731 -0.000000494 41 1 -0.000000147 0.000002158 0.000000136 42 1 0.000000131 -0.000001585 0.000001756 43 1 0.000000175 -0.000002273 -0.000001026 44 1 -0.000000072 0.000000804 0.000003320 45 1 0.000000113 -0.000001604 -0.000001031 46 1 -0.000000075 0.000000961 -0.000000021 47 1 0.000000072 -0.000000881 -0.000000612 48 1 -0.000000122 0.000001680 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000000917 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 0.000000043 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 19 59 DE= 2.46D-11 DEPred=-2.62D-11 R=-9.36D-01 Trust test=-9.36D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00202 0.00283 0.00345 0.00399 0.00603 Eigenvalues --- 0.00776 0.01063 0.01243 0.01493 0.01595 Eigenvalues --- 0.01797 0.01848 0.02019 0.02072 0.02102 Eigenvalues --- 0.02150 0.02164 0.02176 0.02198 0.02210 Eigenvalues --- 0.02211 0.02222 0.02235 0.02247 0.02264 Eigenvalues --- 0.02274 0.02286 0.02295 0.02340 0.02489 Eigenvalues --- 0.02525 0.02808 0.03111 0.03468 0.03875 Eigenvalues --- 0.04922 0.05155 0.05268 0.05563 0.05633 Eigenvalues --- 0.05697 0.05864 0.06400 0.06465 0.06797 Eigenvalues --- 0.08148 0.08205 0.08373 0.09413 0.12292 Eigenvalues --- 0.14248 0.14667 0.15188 0.15925 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16052 0.16090 0.16137 0.16373 0.17104 Eigenvalues --- 0.17773 0.19212 0.21153 0.21937 0.22257 Eigenvalues --- 0.22804 0.22971 0.23224 0.23957 0.24151 Eigenvalues --- 0.24238 0.24561 0.24711 0.24988 0.25032 Eigenvalues --- 0.25391 0.25530 0.25926 0.26940 0.27845 Eigenvalues --- 0.28730 0.29597 0.29919 0.31443 0.31490 Eigenvalues --- 0.32385 0.32979 0.33214 0.34020 0.34518 Eigenvalues --- 0.34585 0.34727 0.34831 0.34941 0.35055 Eigenvalues --- 0.35473 0.35496 0.35543 0.35629 0.35650 Eigenvalues --- 0.35723 0.35833 0.35984 0.36123 0.36301 Eigenvalues --- 0.36869 0.40123 0.41373 0.42080 0.42628 Eigenvalues --- 0.43234 0.43588 0.44632 0.45924 0.46485 Eigenvalues --- 0.46590 0.47030 0.47470 0.47797 0.47818 Eigenvalues --- 0.48071 0.49208 0.50114 0.50468 0.51911 Eigenvalues --- 0.52951 0.53453 0.54756 0.56066 0.61283 Eigenvalues --- 0.63652 0.65148 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.17904358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02409828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.768517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716836 2.594902 2 9 0 -3.549016 -0.961875 1.776660 3 9 0 -6.994104 -0.947370 -1.385878 4 8 0 -0.814746 0.224942 -1.275969 5 7 0 -2.101916 2.015408 0.698692 6 7 0 1.550931 -1.060915 0.252293 7 7 0 -1.836222 2.723544 -0.423178 8 7 0 -3.642126 3.569118 0.631608 9 7 0 8.616260 1.014721 -1.665555 10 6 0 -1.510493 -0.227550 -0.142382 11 6 0 -0.881034 -1.589876 0.279221 12 6 0 -1.350834 0.812445 0.994250 13 6 0 -2.997669 -0.432028 -0.467445 14 6 0 -0.814491 -2.562915 -0.902287 15 6 0 0.484315 -1.420821 0.894337 16 6 0 -3.942819 -0.785177 0.493551 17 6 0 -3.470367 -0.263539 -1.768789 18 6 0 2.651578 -0.990962 1.079626 19 6 0 -5.287138 -0.963907 0.218977 20 6 0 -4.810630 -0.433421 -2.097508 21 6 0 -3.185566 2.525978 1.302951 22 6 0 2.407049 -1.309652 2.386699 23 6 0 -5.697937 -0.780536 -1.092154 24 6 0 3.945302 -0.575425 0.504096 25 6 0 -2.786491 3.642791 -0.416288 26 6 0 5.143796 -0.717382 1.213512 27 6 0 3.978008 -0.023368 -0.781858 28 6 0 6.346656 -0.308222 0.660807 29 6 0 5.176113 0.387208 -1.344900 30 6 0 6.366450 0.247960 -0.623232 31 6 0 7.610802 0.671950 -1.200515 32 1 0 -1.537707 -2.008198 1.047577 33 1 0 -0.294338 1.072330 1.085261 34 1 0 -1.710220 0.424359 1.946366 35 1 0 -0.148922 -2.172568 -1.672745 36 1 0 -1.807659 -2.710409 -1.333195 37 1 0 -0.435133 -3.531211 -0.567378 38 1 0 -0.997101 1.175224 -1.371435 39 1 0 -2.754322 0.001185 -2.537042 40 1 0 -5.985199 -1.234269 1.000755 41 1 0 -5.166137 -0.300271 -3.111883 42 1 0 -3.593510 2.113610 2.214424 43 1 0 3.090656 -1.315254 3.222515 44 1 0 -2.856946 4.391234 -1.192058 45 1 0 5.146237 -1.162953 2.202307 46 1 0 3.049901 0.079741 -1.331647 47 1 0 7.271355 -0.422598 1.214905 48 1 0 5.194725 0.816573 -2.340197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605393 4.266534 6.290537 0.000000 5 N 5.066711 3.481425 6.087445 2.960044 0.000000 6 N 2.560455 5.323811 8.701386 3.096036 4.796491 7 N 5.960369 4.621175 6.403604 2.830844 1.353013 8 N 7.148876 4.674367 5.975338 4.776656 2.188781 9 N 9.351761 12.796472 15.735675 9.472033 11.021358 10 C 3.851070 2.894396 5.668722 1.404931 2.467396 11 C 2.836572 3.123273 6.368280 2.390936 3.829435 12 C 3.658188 2.931276 6.372476 2.405503 1.448654 13 C 5.009057 2.370808 4.132866 2.418775 2.855205 14 C 3.924395 4.149423 6.405580 2.812789 5.018130 15 C 1.746808 4.154140 7.832642 3.017668 4.305175 16 C 5.227562 1.353762 3.587325 3.733146 3.357720 17 C 6.243751 3.614425 3.609843 2.744778 3.626944 18 C 2.535818 6.239717 9.955892 4.363789 5.637293 19 C 6.533470 2.333978 2.342982 4.863180 4.387720 20 C 7.389965 4.108542 2.353320 4.132246 4.599199 21 C 5.931026 3.538589 5.813683 4.191227 1.341681 22 C 1.716823 5.997316 10.136334 5.113715 5.851167 23 C 7.488394 3.588989 1.339461 4.989021 4.894466 24 C 3.983694 7.611410 11.107697 5.144635 6.581726 25 C 7.093350 5.156880 6.301880 4.038381 2.088110 26 C 4.710919 8.714465 12.415246 6.526080 7.761026 27 C 4.967475 8.005180 11.027505 4.824552 6.581346 28 C 6.084588 9.979815 13.511969 7.437812 8.762366 29 C 6.286456 9.364402 12.243241 5.993452 7.732852 30 C 6.762837 10.273249 13.435582 7.210838 8.751262 31 C 8.194578 11.665097 14.695572 8.437735 9.987430 32 H 2.779037 2.381537 6.067893 3.302795 4.077923 33 H 3.339735 3.899866 7.421090 2.562089 2.075131 34 H 3.327027 2.309029 6.395695 3.350385 2.059502 35 H 4.385502 4.992475 6.959879 2.519684 5.193943 36 H 4.792734 3.969999 5.478165 3.099263 5.152523 37 H 3.834301 4.668219 7.096920 3.841210 5.928413 38 H 5.211151 4.581480 6.361577 0.972319 2.492378 39 H 6.448608 4.490774 4.494517 2.324291 3.866873 40 H 6.940281 2.571228 2.606956 5.834926 5.072626 41 H 8.342748 5.191402 2.596015 4.751950 5.410389 42 H 5.805409 3.106802 5.822011 4.844733 2.128836 43 H 2.454236 6.804455 11.093917 6.153107 6.665267 44 H 8.042135 6.160196 6.756799 4.640648 3.128827 45 H 4.446119 8.707987 12.661336 7.039743 8.055964 46 H 4.891282 7.368327 10.096531 3.867775 5.866029 47 H 6.788083 10.848355 14.510092 8.485799 9.698894 48 H 7.106959 9.826718 12.352722 6.131586 7.994561 6 7 8 9 10 6 N 0.000000 7 N 5.123592 0.000000 8 N 6.967706 2.255850 0.000000 9 N 7.609551 10.663862 12.730669 0.000000 10 C 3.197278 2.982264 4.422398 10.315737 0.000000 11 C 2.488972 4.473403 5.861998 10.038161 1.558814 12 C 3.532735 2.428375 3.602884 10.317870 1.548875 13 C 4.647934 3.362820 4.199097 11.764859 1.535959 14 C 3.030558 5.405564 6.924607 10.115390 2.552607 15 C 1.295926 4.929147 6.480434 8.866422 2.545180 16 C 5.505954 4.193956 4.366848 12.869803 2.575182 17 C 5.471199 3.661115 4.525557 12.154471 2.547077 18 C 1.378694 6.016337 7.784970 6.865582 4.404423 19 C 6.838839 5.091020 4.839901 14.169365 3.864693 20 C 6.810637 4.649400 4.983352 13.511665 3.841328 21 C 6.033580 2.199837 1.321850 12.262912 3.532248 22 C 2.313115 6.493645 7.967136 7.770313 4.786892 23 C 7.377821 5.257276 5.110499 14.437727 4.329266 24 C 2.456036 6.720792 8.646534 5.390158 5.504966 25 C 6.433124 1.322148 1.354853 11.768184 4.084450 26 C 3.735055 7.952319 9.793116 4.831895 6.808668 27 C 2.834903 6.440454 8.542265 4.834452 5.529401 28 C 4.871592 8.793527 10.714961 3.509022 7.898508 29 C 4.217822 7.448548 9.580839 3.511582 6.821633 30 C 5.066451 8.570435 10.619619 2.595381 7.905920 31 C 6.468037 9.698430 11.763445 1.159612 9.226417 32 H 3.327087 4.964032 5.975622 10.936278 2.141834 33 H 2.941019 2.716486 4.200885 9.325720 2.162367 34 H 3.963714 3.304068 3.917953 10.955851 2.197213 35 H 2.798400 5.327317 7.104891 9.326697 2.824709 36 H 4.063832 5.509699 6.830679 11.074526 2.769645 37 H 3.273939 6.411380 7.882705 10.188190 3.500171 38 H 3.758893 2.000152 4.091340 9.619198 1.934403 39 H 5.238669 3.566871 4.853730 11.448881 2.708104 40 H 7.575190 5.908120 5.357125 15.012321 4.726863 41 H 7.550845 5.240318 5.595401 13.920328 4.710303 42 H 6.355537 3.227542 2.150854 12.858471 3.921036 43 H 3.355243 7.340101 8.712074 7.736556 5.803120 44 H 7.158314 2.101011 2.148986 11.969106 4.924217 45 H 4.091356 8.411466 10.104203 5.634152 7.119313 46 H 2.461071 5.629317 7.798292 5.654205 4.722920 47 H 5.835865 9.773918 11.635209 3.488797 8.888258 48 H 4.850071 7.532974 9.721011 3.493037 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173011 3.085690 1.393390 3.859423 4.490455 17 C 3.557831 3.644798 1.394750 3.618236 4.906226 18 C 3.671334 4.390770 5.883862 4.290996 2.217237 19 C 4.450755 4.387593 2.448620 4.880434 5.828769 20 C 4.735816 4.804305 2.438019 4.683207 6.161375 21 C 4.826918 2.529374 3.452450 6.031741 5.404832 22 C 3.915544 4.534743 6.174734 4.771417 2.436475 23 C 5.073288 5.078186 2.793414 5.202016 6.525055 24 C 4.936922 5.496861 7.012082 5.346368 3.584050 25 C 5.612068 3.472980 4.080609 6.529607 6.168961 26 C 6.158955 6.675977 8.318083 6.586637 4.723078 27 C 5.214416 5.678882 6.994708 5.425113 4.119272 28 C 7.350358 7.785784 9.413007 7.668698 5.971554 29 C 6.575383 6.946472 8.261464 6.692269 5.504191 30 C 7.531142 7.905148 9.390069 7.716528 6.299791 31 C 8.911608 9.227548 10.690922 9.029886 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111177 33 H 2.842755 1.091791 3.461501 4.175633 2.618884 34 H 2.743002 1.089171 2.866602 4.223855 3.054085 35 H 2.164646 4.179445 3.549308 1.090393 2.748822 36 H 2.171201 4.246903 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726855 38 H 3.222408 2.419339 2.720796 3.771887 3.750702 39 H 3.737917 3.885608 2.128409 3.606934 4.928005 40 H 5.167162 5.066204 3.424111 5.667724 6.473078 41 H 5.614693 5.714456 3.422377 5.379470 7.016626 42 H 4.981801 2.865563 3.745360 6.269507 5.555492 43 H 4.951032 5.405469 7.173813 5.815567 3.496365 44 H 6.468583 4.456013 4.879418 7.253673 7.021186 45 H 6.341020 6.897357 8.601456 6.865033 4.848794 46 H 4.564512 5.031215 6.130404 4.701223 3.713344 47 H 8.288516 8.712988 10.405924 8.628114 6.867541 48 H 7.040397 7.345944 8.495971 7.042669 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791231 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491749 4.159099 6.818430 4.215555 4.791868 22 C 6.646796 7.273682 1.367406 8.001192 8.542294 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890915 7.762436 1.475678 9.245007 9.135363 25 C 4.666027 4.190031 7.299453 5.280007 4.851716 26 C 9.115345 9.127097 2.510761 10.481139 10.494480 27 C 8.058940 7.517314 2.482091 9.366388 8.896024 28 C 10.301881 10.113302 3.780892 11.660631 11.493869 29 C 9.375996 8.681288 3.761775 10.665404 10.048626 30 C 10.420922 9.916497 4.270238 11.746662 11.294464 31 C 11.767720 11.135097 5.705981 13.078526 12.502737 32 H 2.754503 3.835483 4.311137 3.979366 4.804530 33 H 4.136649 4.474071 3.596613 5.461206 5.726622 34 H 2.925431 4.168177 4.666867 4.207791 5.167325 35 H 4.583813 3.832181 4.100554 5.607204 4.993654 36 H 3.406234 2.990236 5.353783 4.191215 3.845346 37 H 4.579315 4.618843 4.323572 5.545391 5.575175 38 H 3.999825 2.888767 4.900298 5.050714 4.202134 39 H 3.348938 1.083056 6.579392 3.865514 2.147202 40 H 2.151803 3.864851 8.640563 1.082387 3.408842 41 H 3.838072 2.163536 8.897329 3.398482 1.083084 42 H 3.389157 4.640258 7.065922 4.039963 5.153786 43 H 7.562935 8.310610 2.211318 8.906858 9.566117 44 H 5.551182 4.730308 8.029472 6.047676 5.283372 45 H 9.255998 9.530185 2.741044 10.622079 10.870136 46 H 7.278569 6.543916 2.668202 8.543996 7.914407 47 H 11.243198 11.149543 4.656573 12.609546 12.527832 48 H 9.700022 8.750826 4.629251 10.935672 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867599 0.000000 23 C 4.793910 8.835903 0.000000 24 C 7.817042 2.539588 9.776611 0.000000 25 C 2.088616 7.704303 5.338458 7.997343 0.000000 26 C 8.938997 3.035941 11.084370 1.399933 9.195478 27 C 7.884313 3.763269 9.710484 1.399827 7.702780 28 C 9.965355 4.416115 12.180648 2.421252 10.009247 29 C 9.027908 4.946906 10.939491 2.420815 8.652410 30 C 10.007026 5.211785 12.117225 2.794780 9.764427 31 C 11.236829 6.623737 13.388203 4.230548 10.841799 32 H 4.831088 4.224017 4.836643 5.693118 5.969593 33 H 3.243406 3.829500 6.113357 4.585564 3.882364 34 H 2.647156 4.489163 5.156187 5.921540 4.135070 35 H 6.336585 4.874084 5.750340 4.904301 6.507985 36 H 6.022262 5.793401 4.349342 6.405493 6.493226 37 H 6.910322 4.662606 5.961435 5.391932 7.551028 38 H 3.710290 5.646806 5.099103 5.568638 3.194231 39 H 4.615854 7.252674 3.371002 7.380106 4.214254 40 H 4.697736 8.506254 2.160709 9.964717 6.002122 41 H 5.603669 9.413098 2.143075 9.806596 5.336355 42 H 1.080393 6.910507 4.872182 8.184731 3.148067 43 H 7.604653 1.079786 9.805185 2.944073 8.506700 44 H 3.132450 8.545013 5.901560 8.591578 1.080254 45 H 9.156200 2.749304 11.340010 2.161332 9.637448 46 H 7.197655 4.021165 8.793299 2.144979 6.899035 47 H 10.865038 5.081480 13.177753 3.404590 10.970344 48 H 9.296444 5.885195 11.079641 3.404221 8.682669 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807072 6.140806 8.074819 7.519128 8.387941 33 H 5.726502 4.789534 6.796241 6.025023 6.925650 34 H 6.987001 6.324524 8.191617 7.632521 8.477414 35 H 6.201686 4.737541 7.149391 5.917426 7.029261 36 H 7.666851 6.402976 8.731517 7.639923 8.721929 37 H 6.497204 5.641523 7.608467 6.888006 7.781182 38 H 6.926365 5.151305 7.762821 6.223363 7.459324 39 H 8.772871 6.957410 9.651413 8.028824 9.322664 40 H 11.143024 10.193601 12.371248 11.519816 12.545819 41 H 11.188286 9.440396 12.115183 10.514608 11.810780 42 H 9.238878 8.418567 10.348232 9.620579 10.523011 43 H 2.934097 4.300159 4.263567 5.301772 5.288122 44 H 9.792681 8.146998 10.498776 8.976949 10.127256 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148097 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238708 3.322204 0.000000 34 H 9.841016 2.599022 1.779351 0.000000 35 H 8.278140 3.058740 4.261116 4.720132 0.000000 36 H 10.008264 2.496807 4.737951 4.537817 1.776506 37 H 9.099697 2.478571 4.893223 4.857086 1.774729 38 H 8.624297 4.034606 2.557307 3.475649 3.466686 39 H 10.472441 4.285705 4.507766 4.622789 3.501474 40 H 13.904334 4.514570 6.141127 4.681952 6.487691 41 H 12.955644 5.777856 6.575293 6.168820 5.545184 42 H 11.801559 4.751543 3.639205 2.544053 6.733988 43 H 6.629019 5.160646 4.661179 5.263384 5.932404 44 H 11.108865 6.907176 4.771610 5.186596 7.116738 45 H 4.584773 6.835419 5.986998 7.042448 6.638830 46 H 4.601057 5.573719 4.243891 5.789894 3.927049 47 H 2.673484 8.952189 7.713062 9.051025 8.152388 48 H 2.675298 8.048725 6.475259 8.136750 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807582 0.000000 39 H 3.114187 4.662192 2.413470 0.000000 40 H 5.007810 6.207915 6.026115 4.947820 0.000000 41 H 4.500208 6.268642 4.752590 2.497632 4.296163 42 H 6.248682 7.041148 4.525516 5.267164 4.289692 43 H 6.833332 5.630714 6.634501 8.310793 9.344191 44 H 7.180129 8.307860 3.719397 4.592608 6.800050 45 H 7.953054 6.665696 7.481932 9.286307 11.196325 46 H 5.601859 5.076272 4.192838 5.928588 9.423362 47 H 9.703369 8.498821 8.809628 10.713118 13.283105 48 H 7.904873 7.330853 6.277407 7.993181 11.847304 41 42 43 44 45 41 H 0.000000 42 H 6.055537 0.000000 43 H 10.456071 7.579672 0.000000 44 H 5.570306 4.163439 9.350210 0.000000 45 H 11.633138 9.333766 2.299877 10.316087 0.000000 46 H 8.415280 7.800395 4.763198 7.314322 4.292755 47 H 13.169179 11.201637 4.722878 11.469478 2.457480 48 H 10.449416 9.982983 6.317876 8.884021 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482008 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833010 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409833114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988123404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 0.000003 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000128 -0.000001845 -0.000001184 2 9 0.000000068 -0.000001221 -0.000000487 3 9 -0.000000195 0.000000922 -0.000000278 4 8 -0.000000158 0.000000780 0.000000100 5 7 0.000000041 -0.000000539 0.000001747 6 7 -0.000000045 -0.000000130 -0.000000753 7 7 0.000000090 0.000000331 0.000002027 8 7 -0.000000022 -0.000000317 0.000002734 9 7 -0.000000042 0.000001218 0.000000329 10 6 0.000000035 0.000000081 0.000000177 11 6 -0.000000006 -0.000000164 -0.000000862 12 6 -0.000000013 -0.000000775 0.000000612 13 6 -0.000000035 0.000000211 -0.000000140 14 6 -0.000000017 0.000000577 -0.000001777 15 6 0.000000097 -0.000000686 -0.000001015 16 6 0.000000025 -0.000000440 -0.000000167 17 6 -0.000000176 0.000001255 -0.000000045 18 6 0.000000049 -0.000000773 -0.000000755 19 6 -0.000000048 -0.000000179 -0.000000404 20 6 -0.000000144 0.000001471 -0.000000011 21 6 0.000000126 -0.000001059 0.000001956 22 6 0.000000184 -0.000001757 -0.000000952 23 6 0.000000191 0.000000783 -0.000000085 24 6 -0.000000015 -0.000000372 -0.000000509 25 6 -0.000000156 0.000000227 0.000002870 26 6 0.000000192 -0.000000872 -0.000000626 27 6 -0.000000034 0.000000576 -0.000000327 28 6 0.000000008 -0.000000558 -0.000000305 29 6 -0.000000066 0.000000962 0.000000044 30 6 0.000000031 0.000000524 -0.000000178 31 6 -0.000000240 0.000000767 0.000000211 32 1 0.000000113 -0.000000743 -0.000001306 33 1 0.000000016 -0.000000738 0.000000863 34 1 0.000000101 -0.000001397 0.000000466 35 1 -0.000000079 0.000001138 -0.000001480 36 1 -0.000000052 0.000000936 -0.000001739 37 1 -0.000000044 0.000000399 -0.000002391 38 1 -0.000000002 0.000000983 0.000000996 39 1 -0.000000075 0.000001786 0.000000225 40 1 0.000000082 -0.000000756 -0.000000461 41 1 -0.000000157 0.000002173 0.000000093 42 1 0.000000099 -0.000001528 0.000001749 43 1 0.000000157 -0.000002301 -0.000001000 44 1 -0.000000057 0.000000799 0.000003328 45 1 0.000000150 -0.000001485 -0.000001033 46 1 0.000000006 0.000000938 -0.000000042 47 1 0.000000052 -0.000000854 -0.000000551 48 1 -0.000000161 0.000001648 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000046 Search for a local minimum. Step number 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 19 60 DE= -1.36D-12 DEPred=-3.77D-11 R= 3.62D-02 Trust test= 3.62D-02 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00148 0.00293 0.00330 0.00472 0.00600 Eigenvalues --- 0.00787 0.01057 0.01226 0.01504 0.01596 Eigenvalues --- 0.01780 0.01849 0.02007 0.02074 0.02103 Eigenvalues --- 0.02151 0.02163 0.02178 0.02199 0.02210 Eigenvalues --- 0.02214 0.02226 0.02236 0.02239 0.02265 Eigenvalues --- 0.02274 0.02287 0.02294 0.02340 0.02502 Eigenvalues --- 0.02534 0.02818 0.03093 0.03467 0.03879 Eigenvalues --- 0.04935 0.05145 0.05254 0.05588 0.05633 Eigenvalues --- 0.05700 0.05866 0.06400 0.06434 0.06889 Eigenvalues --- 0.08147 0.08182 0.08420 0.09410 0.12430 Eigenvalues --- 0.14127 0.14821 0.15171 0.15924 0.15999 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16020 Eigenvalues --- 0.16033 0.16118 0.16128 0.16437 0.17113 Eigenvalues --- 0.17762 0.19271 0.21194 0.21926 0.22268 Eigenvalues --- 0.22783 0.22942 0.23153 0.23976 0.24154 Eigenvalues --- 0.24194 0.24635 0.24734 0.24991 0.25027 Eigenvalues --- 0.25367 0.25588 0.25925 0.26943 0.27862 Eigenvalues --- 0.28839 0.29777 0.30086 0.31335 0.31523 Eigenvalues --- 0.32426 0.32833 0.33494 0.33951 0.34519 Eigenvalues --- 0.34583 0.34709 0.34840 0.34937 0.35122 Eigenvalues --- 0.35472 0.35496 0.35529 0.35627 0.35671 Eigenvalues --- 0.35744 0.35831 0.35979 0.36116 0.36342 Eigenvalues --- 0.36867 0.40198 0.41338 0.42111 0.42614 Eigenvalues --- 0.43085 0.43539 0.44492 0.45895 0.46568 Eigenvalues --- 0.46677 0.47012 0.47399 0.47797 0.47809 Eigenvalues --- 0.48034 0.49679 0.50072 0.50506 0.51878 Eigenvalues --- 0.53016 0.53417 0.54746 0.56033 0.61261 Eigenvalues --- 0.63596 0.65142 1.28303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.97319147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61592 0.38408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 0.00000 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1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A73 2.07555 0.00000 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3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D26 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D27 -3.13120 -0.00000 -0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 -0.00000 -0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D30 -0.90578 0.00000 -0.00000 0.00000 0.00000 -0.90578 D31 1.26151 0.00000 -0.00000 0.00000 0.00000 1.26151 D32 -2.97533 0.00000 -0.00000 0.00000 0.00000 -2.97533 D33 -2.97622 -0.00000 -0.00000 0.00000 -0.00000 -2.97622 D34 -0.80893 -0.00000 -0.00000 0.00000 -0.00000 -0.80893 D35 1.23742 -0.00000 -0.00000 0.00000 -0.00000 1.23742 D36 1.19003 -0.00000 -0.00000 0.00000 0.00000 1.19003 D37 -2.92587 -0.00000 -0.00000 0.00000 0.00000 -2.92587 D38 -0.87952 -0.00000 -0.00000 0.00000 0.00000 -0.87952 D39 1.23619 -0.00000 -0.00000 -0.00000 -0.00000 1.23619 D40 -0.84765 -0.00000 -0.00000 -0.00000 -0.00000 -0.84766 D41 -2.95396 0.00000 -0.00000 -0.00000 -0.00000 -2.95396 D42 -2.99277 -0.00000 -0.00000 -0.00000 -0.00000 -2.99277 D43 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-0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13673 D81 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 0.00000 0.00000 -3.14113 D83 3.13423 0.00000 -0.00000 0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00402 0.00000 -0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 -0.00000 0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93235 -0.00000 -0.00003 -0.00000 -0.00003 -2.93239 D90 0.21105 -0.00000 -0.00003 0.00000 -0.00003 0.21102 D91 0.22476 -0.00000 -0.00003 0.00000 -0.00003 0.22473 D92 -2.91502 -0.00000 -0.00003 0.00000 -0.00003 -2.91505 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 0.00000 -0.00000 0.02598 D103 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.419848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716848 2.594897 2 9 0 -3.549016 -0.961886 1.776658 3 9 0 -6.994107 -0.947360 -1.385877 4 8 0 -0.814747 0.224941 -1.275969 5 7 0 -2.101913 2.015405 0.698697 6 7 0 1.550931 -1.060916 0.252291 7 7 0 -1.836213 2.723544 -0.423171 8 7 0 -3.642118 3.569120 0.631614 9 7 0 8.616257 1.014728 -1.665556 10 6 0 -1.510494 -0.227553 -0.142382 11 6 0 -0.881035 -1.589879 0.279218 12 6 0 -1.350835 0.812439 0.994253 13 6 0 -2.997670 -0.432029 -0.467446 14 6 0 -0.814492 -2.562915 -0.902293 15 6 0 0.484314 -1.420826 0.894333 16 6 0 -3.942819 -0.785182 0.493550 17 6 0 -3.470369 -0.263531 -1.768788 18 6 0 2.651577 -0.990965 1.079624 19 6 0 -5.287140 -0.963909 0.218976 20 6 0 -4.810634 -0.433409 -2.097506 21 6 0 -3.185563 2.525977 1.302954 22 6 0 2.407049 -1.309662 2.386696 23 6 0 -5.697939 -0.780529 -1.092153 24 6 0 3.945301 -0.575425 0.504095 25 6 0 -2.786480 3.642795 -0.416280 26 6 0 5.143791 -0.717348 1.213525 27 6 0 3.978012 -0.023400 -0.781873 28 6 0 6.346651 -0.308187 0.660820 29 6 0 5.176115 0.387178 -1.344915 30 6 0 6.366449 0.247963 -0.623233 31 6 0 7.610799 0.671955 -1.200516 32 1 0 -1.537707 -2.008204 1.047572 33 1 0 -0.294338 1.072323 1.085266 34 1 0 -1.710223 0.424352 1.946366 35 1 0 -0.148922 -2.172569 -1.672750 36 1 0 -1.807660 -2.710407 -1.333202 37 1 0 -0.435137 -3.531213 -0.567386 38 1 0 -0.997096 1.175225 -1.371429 39 1 0 -2.754325 0.001197 -2.537040 40 1 0 -5.985199 -1.234275 1.000754 41 1 0 -5.166141 -0.300252 -3.111880 42 1 0 -3.593511 2.113607 2.214425 43 1 0 3.090655 -1.315269 3.222512 44 1 0 -2.856930 4.391240 -1.192047 45 1 0 5.146230 -1.162890 2.202333 46 1 0 3.049908 0.079684 -1.331672 47 1 0 7.271345 -0.422536 1.214930 48 1 0 5.194730 0.816518 -2.340222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605394 4.266534 6.290536 0.000000 5 N 5.066713 3.481432 6.087444 2.960044 0.000000 6 N 2.560455 5.323810 8.701388 3.096036 4.796488 7 N 5.960369 4.621183 6.403609 2.830843 1.353013 8 N 7.148880 4.674378 5.975340 4.776655 2.188781 9 N 9.351762 12.796472 15.735674 9.472031 11.021352 10 C 3.851071 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368282 2.390936 3.829436 12 C 3.658190 2.931278 6.372474 2.405504 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855206 14 C 3.924395 4.149421 6.405584 2.812788 5.018131 15 C 1.746808 4.154139 7.832644 3.017668 4.305175 16 C 5.227562 1.353762 3.587325 3.733146 3.357723 17 C 6.243753 3.614426 3.609843 2.744778 3.626941 18 C 2.535818 6.239716 9.955893 4.363789 5.637290 19 C 6.533471 2.333978 2.342982 4.863180 4.387723 20 C 7.389968 4.108542 2.353320 4.132246 4.599196 21 C 5.931030 3.538599 5.813681 4.191226 1.341681 22 C 1.716823 5.997316 10.136335 5.113716 5.851166 23 C 7.488396 3.588989 1.339461 4.989020 4.894465 24 C 3.983695 7.611409 11.107698 5.144635 6.581722 25 C 7.093351 5.156891 6.301885 4.038381 2.088110 26 C 4.710919 8.714460 12.415247 6.526076 7.761006 27 C 4.967477 8.005184 11.027506 4.824556 6.581360 28 C 6.084588 9.979811 13.511969 7.437809 8.762348 29 C 6.286458 9.364406 12.243242 5.993456 7.732863 30 C 6.762838 10.273249 13.435582 7.210837 8.751257 31 C 8.194579 11.665096 14.695571 8.437734 9.987424 32 H 2.779036 2.381535 6.067896 3.302794 4.077925 33 H 3.339734 3.899866 7.421089 2.562091 2.075130 34 H 3.327032 2.309029 6.395691 3.350386 2.059503 35 H 4.385500 4.992474 6.959884 2.519685 5.193944 36 H 4.792734 3.969997 5.478169 3.099261 5.152523 37 H 3.834300 4.668214 7.096923 3.841209 5.928413 38 H 5.211149 4.581483 6.361581 0.972319 2.492377 39 H 6.448610 4.490774 4.494517 2.324290 3.866868 40 H 6.940281 2.571228 2.606956 5.834925 5.072629 41 H 8.342751 5.191402 2.596015 4.751950 5.410384 42 H 5.805416 3.106812 5.822006 4.844733 2.128836 43 H 2.454235 6.804454 11.093918 6.153108 6.665267 44 H 8.042135 6.160207 6.756807 4.640647 3.128827 45 H 4.446119 8.707979 12.661338 7.039738 8.055933 46 H 4.891285 7.368336 10.096533 3.867785 5.866061 47 H 6.788082 10.848348 14.510092 8.485794 9.698867 48 H 7.106962 9.826724 12.352723 6.131592 7.994583 6 7 8 9 10 6 N 0.000000 7 N 5.123586 0.000000 8 N 6.967703 2.255851 0.000000 9 N 7.609551 10.663850 12.730658 0.000000 10 C 3.197278 2.982265 4.422399 10.315736 0.000000 11 C 2.488972 4.473403 5.862000 10.038161 1.558814 12 C 3.532734 2.428374 3.602885 10.317868 1.548875 13 C 4.647934 3.362824 4.199100 11.764858 1.535959 14 C 3.030559 5.405565 6.924609 10.115390 2.552607 15 C 1.295926 4.929145 6.480435 8.866422 2.545180 16 C 5.505953 4.193963 4.366856 12.869802 2.575183 17 C 5.471201 3.661116 4.525555 12.154470 2.547077 18 C 1.378694 6.016330 7.784966 6.865582 4.404423 19 C 6.838839 5.091027 4.839909 14.169365 3.864693 20 C 6.810639 4.649401 4.983349 13.511664 3.841329 21 C 6.033579 2.199837 1.321850 12.262907 3.532248 22 C 2.313114 6.493641 7.967135 7.770315 4.786893 23 C 7.377822 5.257280 5.110501 14.437726 4.329266 24 C 2.456036 6.720783 8.646528 5.390158 5.504966 25 C 6.433119 1.322148 1.354853 11.768170 4.084452 26 C 3.735058 7.952293 9.793091 4.831895 6.808664 27 C 2.834900 6.440464 8.542279 4.834452 5.529405 28 C 4.871594 8.793503 10.714936 3.509022 7.898504 29 C 4.217820 7.448555 9.580849 3.511581 6.821637 30 C 5.066451 8.570425 10.619611 2.595381 7.905920 31 C 6.468037 9.698419 11.763436 1.159612 9.226416 32 H 3.327087 4.964034 5.975627 10.936277 2.141834 33 H 2.941016 2.716485 4.200884 9.325720 2.162367 34 H 3.963715 3.304068 3.917954 10.955853 2.197212 35 H 2.798401 5.327318 7.104893 9.326697 2.824711 36 H 4.063833 5.509700 6.830681 11.074526 2.769643 37 H 3.273943 6.411381 7.882707 10.188193 3.500171 38 H 3.758887 2.000151 4.091339 9.619191 1.934404 39 H 5.238671 3.566868 4.853723 11.448880 2.708104 40 H 7.575190 5.908128 5.357135 15.012320 4.726863 41 H 7.550848 5.240317 5.595394 13.920328 4.710303 42 H 6.355537 3.227543 2.150854 12.858469 3.921037 43 H 3.355244 7.340098 8.712074 7.736560 5.803121 44 H 7.158307 2.101010 2.148986 11.969088 4.924219 45 H 4.091362 8.411430 10.104165 5.634152 7.119307 46 H 2.461065 5.629347 7.798325 5.654204 4.722931 47 H 5.835868 9.773884 11.635173 3.488798 8.888252 48 H 4.850068 7.532994 9.721035 3.493037 7.133065 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859423 4.490455 17 C 3.557834 3.644795 1.394750 3.618241 4.906228 18 C 3.671335 4.390769 5.883862 4.290998 2.217238 19 C 4.450756 4.387592 2.448620 4.880435 5.828770 20 C 4.735819 4.804302 2.438019 4.683213 6.161377 21 C 4.826920 2.529375 3.452451 6.031743 5.404834 22 C 3.915544 4.534743 6.174735 4.771417 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525057 24 C 4.936922 5.496860 7.012082 5.346370 3.584050 25 C 5.612069 3.472980 4.080614 6.529608 6.168959 26 C 6.158959 6.675964 8.318081 6.586649 4.723081 27 C 5.214413 5.678895 6.994711 5.425102 4.119270 28 C 7.350360 7.785773 9.413005 7.668708 5.971556 29 C 6.575381 6.946483 8.261466 6.692260 5.504190 30 C 7.531142 7.905147 9.390069 7.716529 6.299791 31 C 8.911608 9.227547 10.690921 9.029887 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175633 2.618883 34 H 2.743003 1.089171 2.866600 4.223856 3.054087 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419338 2.720799 3.771886 3.750698 39 H 3.737920 3.885605 2.128409 3.606941 4.928007 40 H 5.167162 5.066204 3.424111 5.667724 6.473078 41 H 5.614697 5.714453 3.422377 5.379477 7.016629 42 H 4.981804 2.865564 3.745360 6.269509 5.555495 43 H 4.951031 5.405470 7.173814 5.815566 3.496365 44 H 6.468584 4.456013 4.879424 7.253674 7.021183 45 H 6.341027 6.897336 8.601453 6.865055 4.848799 46 H 4.564507 5.031242 6.130411 4.701201 3.713341 47 H 8.288520 8.712970 10.405920 8.628130 6.867544 48 H 7.040393 7.345962 8.495975 7.042653 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791233 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491754 4.159095 6.818428 4.215559 4.791863 22 C 6.646797 7.273684 1.367406 8.001193 8.542296 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890915 7.762437 1.475678 9.245007 9.135364 25 C 4.666036 4.190032 7.299447 5.280016 4.851717 26 C 9.115342 9.127097 2.510762 10.481137 10.494481 27 C 8.058944 7.517316 2.482092 9.366391 8.896026 28 C 10.301878 10.113302 3.780893 11.660629 11.493869 29 C 9.375999 8.681290 3.761776 10.665406 10.048627 30 C 10.420921 9.916497 4.270238 11.746662 11.294464 31 C 11.767719 11.135096 5.705981 13.078526 12.502736 32 H 2.754503 3.835486 4.311138 3.979368 4.804534 33 H 4.136649 4.474070 3.596611 5.461205 5.726621 34 H 2.925429 4.168173 4.666869 4.207788 5.167321 35 H 4.583814 3.832188 4.100554 5.607207 4.993661 36 H 3.406233 2.990241 5.353784 4.191216 3.845352 37 H 4.579313 4.618848 4.323576 5.545390 5.575180 38 H 3.999828 2.888770 4.900292 5.050718 4.202137 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389160 4.640252 7.065923 4.039963 5.153779 43 H 7.562935 8.310612 2.211318 8.906858 9.566119 44 H 5.551192 4.730310 8.029463 6.047688 5.283375 45 H 9.255994 9.530186 2.741045 10.622076 10.870138 46 H 7.278576 6.543920 2.668203 8.544001 7.914410 47 H 11.243193 11.149542 4.656573 12.609542 12.527832 48 H 9.700026 8.750828 4.629251 10.935676 10.086056 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793908 8.835904 0.000000 24 C 7.817038 2.539588 9.776612 0.000000 25 C 2.088616 7.704300 5.338464 7.997333 0.000000 26 C 8.938976 3.035939 11.084370 1.399933 9.195450 27 C 7.884328 3.763273 9.710486 1.399827 7.702791 28 C 9.965336 4.416114 12.180647 2.421252 10.009219 29 C 9.027920 4.946909 10.939492 2.420815 8.652418 30 C 10.007021 5.211786 12.117225 2.794780 9.764416 31 C 11.236823 6.623738 13.388203 4.230548 10.841787 32 H 4.831092 4.224016 4.836646 5.693118 5.969597 33 H 3.243405 3.829499 6.113355 4.585561 3.882362 34 H 2.647156 4.489167 5.156182 5.921541 4.135070 35 H 6.336587 4.874084 5.750344 4.904302 6.507986 36 H 6.022263 5.793401 4.349345 6.405494 6.493228 37 H 6.910324 4.662608 5.961437 5.391937 7.551029 38 H 3.710289 5.646802 5.099107 5.568631 3.194230 39 H 4.615846 7.252676 3.371002 7.380107 4.214249 40 H 4.697742 8.506253 2.160709 9.964717 6.002133 41 H 5.603661 9.413100 2.143075 9.806598 5.336353 42 H 1.080393 6.910511 4.872177 8.184730 3.148067 43 H 7.604655 1.079786 9.805186 2.944075 8.506698 44 H 3.132449 8.545008 5.901568 8.591566 1.080254 45 H 9.156168 2.749299 11.340011 2.161333 9.637408 46 H 7.197688 4.021170 8.793302 2.144979 6.899067 47 H 10.865009 5.081477 13.177751 3.404591 10.970306 48 H 9.296467 5.885199 11.079642 3.404221 8.682690 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519126 8.387941 33 H 5.726485 4.789550 6.796227 6.025037 6.925650 34 H 6.986991 6.324538 8.191609 7.632534 8.477416 35 H 6.201698 4.737528 7.149401 5.917415 7.029262 36 H 7.666862 6.402965 8.731527 7.639914 8.721930 37 H 6.497224 5.641510 7.608484 6.887996 7.781186 38 H 6.926350 5.151308 7.762807 6.223364 7.459317 39 H 8.772872 6.957411 9.651413 8.028825 9.322664 40 H 11.143021 10.193603 12.371246 11.519818 12.545819 41 H 11.188289 9.440398 12.115185 10.514609 11.810781 42 H 9.238861 8.418584 10.348217 9.620593 10.523010 43 H 2.934093 4.300165 4.263565 5.301778 5.288125 44 H 9.792650 8.147007 10.498744 8.976954 10.127241 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238707 3.322203 0.000000 34 H 9.841018 2.599023 1.779351 0.000000 35 H 8.278139 3.058740 4.261117 4.720133 0.000000 36 H 10.008264 2.496808 4.737950 4.537816 1.776506 37 H 9.099701 2.478570 4.893223 4.857087 1.774729 38 H 8.624289 4.034606 2.557305 3.475648 3.466687 39 H 10.472441 4.285708 4.507765 4.622785 3.501482 40 H 13.904333 4.514570 6.141126 4.681949 6.487692 41 H 12.955644 5.777861 6.575292 6.168815 5.545192 42 H 11.801557 4.751548 3.639205 2.544055 6.733991 43 H 6.629022 5.160645 4.661179 5.263388 5.932403 44 H 11.108849 6.907180 4.771608 5.186596 7.116739 45 H 4.584772 6.835426 5.986970 7.042429 6.638852 46 H 4.601056 5.573714 4.243926 5.789921 3.927020 47 H 2.673484 8.952193 7.713040 9.051010 8.152403 48 H 2.675298 8.048721 6.475282 8.136769 6.159121 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114192 4.662198 2.413471 0.000000 40 H 5.007809 6.207913 6.026119 4.947820 0.000000 41 H 4.500215 6.268649 4.752593 2.497633 4.296163 42 H 6.248683 7.041151 4.525515 5.267156 4.289695 43 H 6.833332 5.630714 6.634498 8.310795 9.344191 44 H 7.180131 8.307861 3.719397 4.592604 6.800063 45 H 7.953075 6.665730 7.481913 9.286309 11.196322 46 H 5.601837 5.076244 4.192855 5.928591 9.423368 47 H 9.703384 8.498847 8.809610 10.713118 13.283101 48 H 7.904856 7.330833 6.277415 7.993182 11.847307 41 42 43 44 45 41 H 0.000000 42 H 6.055528 0.000000 43 H 10.456073 7.579677 0.000000 44 H 5.570306 4.163438 9.350206 0.000000 45 H 11.633143 9.333738 2.299864 10.316044 0.000000 46 H 8.415281 7.800427 4.763207 7.314352 4.292755 47 H 13.169180 11.201612 4.722873 11.469435 2.457479 48 H 10.449415 9.983007 6.317884 8.884041 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407652062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985942555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000138 -0.000001835 -0.000001212 2 9 0.000000085 -0.000001287 -0.000000437 3 9 -0.000000112 0.000000931 -0.000000257 4 8 -0.000000096 0.000000924 0.000000256 5 7 -0.000000045 -0.000000381 0.000001612 6 7 0.000000066 -0.000000185 -0.000000783 7 7 -0.000000090 0.000000221 0.000002213 8 7 -0.000000084 -0.000000439 0.000002841 9 7 0.000000043 0.000001220 0.000000291 10 6 -0.000000050 0.000000082 -0.000000003 11 6 0.000000025 -0.000000211 -0.000000974 12 6 0.000000024 -0.000000659 0.000000720 13 6 -0.000000084 0.000000282 -0.000000116 14 6 -0.000000053 0.000000622 -0.000001697 15 6 -0.000000066 -0.000000689 -0.000000910 16 6 0.000000120 -0.000000338 -0.000000367 17 6 -0.000000037 0.000001202 0.000000136 18 6 0.000000172 -0.000000799 -0.000000700 19 6 0.000000010 -0.000000189 -0.000000293 20 6 -0.000000052 0.000001457 -0.000000020 21 6 0.000000212 -0.000001135 0.000002039 22 6 0.000000105 -0.000001653 -0.000001048 23 6 -0.000000057 0.000000742 -0.000000187 24 6 -0.000000038 -0.000000362 -0.000000571 25 6 0.000000120 0.000000258 0.000002622 26 6 0.000000079 -0.000000890 -0.000000724 27 6 0.000000027 0.000000599 -0.000000142 28 6 0.000000111 -0.000000410 -0.000000712 29 6 0.000000074 0.000000982 0.000000194 30 6 0.000000105 0.000000476 -0.000000132 31 6 -0.000000521 0.000000705 0.000000369 32 1 0.000000081 -0.000000749 -0.000001288 33 1 0.000000035 -0.000000792 0.000000848 34 1 0.000000125 -0.000001384 0.000000430 35 1 -0.000000083 0.000001160 -0.000001459 36 1 -0.000000052 0.000000926 -0.000001752 37 1 -0.000000019 0.000000378 -0.000002401 38 1 -0.000000043 0.000000920 0.000000943 39 1 -0.000000146 0.000001754 0.000000226 40 1 0.000000042 -0.000000737 -0.000000489 41 1 -0.000000167 0.000002156 0.000000112 42 1 0.000000114 -0.000001566 0.000001735 43 1 0.000000167 -0.000002282 -0.000001006 44 1 -0.000000095 0.000000846 0.000003292 45 1 0.000000125 -0.000001633 -0.000001021 46 1 -0.000000078 0.000001003 -0.000000002 47 1 0.000000019 -0.000000936 -0.000000632 48 1 -0.000000156 0.000001696 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000095 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 19 61 DE= -1.46D-11 DEPred=-1.42D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00145 0.00314 0.00347 0.00419 0.00607 Eigenvalues --- 0.00841 0.01074 0.01242 0.01504 0.01626 Eigenvalues --- 0.01793 0.01854 0.02009 0.02077 0.02103 Eigenvalues --- 0.02151 0.02163 0.02182 0.02204 0.02210 Eigenvalues --- 0.02213 0.02225 0.02238 0.02254 0.02273 Eigenvalues --- 0.02278 0.02287 0.02315 0.02362 0.02507 Eigenvalues --- 0.02539 0.02823 0.03111 0.03525 0.03883 Eigenvalues --- 0.04909 0.05136 0.05253 0.05592 0.05633 Eigenvalues --- 0.05700 0.05903 0.06453 0.06605 0.06905 Eigenvalues --- 0.08171 0.08178 0.08425 0.09424 0.12261 Eigenvalues --- 0.14162 0.14897 0.15142 0.15937 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16023 Eigenvalues --- 0.16039 0.16114 0.16144 0.16431 0.17152 Eigenvalues --- 0.17772 0.19317 0.21408 0.21923 0.22401 Eigenvalues --- 0.22765 0.22964 0.23546 0.23984 0.24185 Eigenvalues --- 0.24252 0.24583 0.24729 0.24992 0.25118 Eigenvalues --- 0.25348 0.25567 0.25928 0.26935 0.27950 Eigenvalues --- 0.28864 0.29848 0.30091 0.31446 0.31575 Eigenvalues --- 0.32470 0.32855 0.33772 0.33994 0.34520 Eigenvalues --- 0.34591 0.34713 0.34840 0.34958 0.35198 Eigenvalues --- 0.35476 0.35494 0.35514 0.35628 0.35674 Eigenvalues --- 0.35777 0.35840 0.35987 0.36123 0.36379 Eigenvalues --- 0.36872 0.40379 0.41426 0.42151 0.42647 Eigenvalues --- 0.43237 0.43502 0.44629 0.45915 0.46520 Eigenvalues --- 0.46642 0.47187 0.47514 0.47807 0.47901 Eigenvalues --- 0.48080 0.49937 0.50383 0.50826 0.51958 Eigenvalues --- 0.52979 0.53480 0.54861 0.56015 0.61451 Eigenvalues --- 0.63623 0.65367 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.06535324D-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: 0.30211 0.69789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 -0.00000 0.00000 1.89763 A23 1.87880 0.00000 -0.00000 0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 -0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 -0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 0.00000 2.11451 A38 2.18293 0.00000 -0.00000 0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 0.00000 -0.00000 0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 0.00000 0.00000 2.09477 A54 1.92894 -0.00000 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D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 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 0.000016 0.000004 NO Predicted change in Energy=-3.792021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716843 2.594900 2 9 0 -3.549016 -0.961881 1.776660 3 9 0 -6.994106 -0.947366 -1.385875 4 8 0 -0.814747 0.224938 -1.275970 5 7 0 -2.101913 2.015407 0.698690 6 7 0 1.550931 -1.060915 0.252292 7 7 0 -1.836213 2.723543 -0.423179 8 7 0 -3.642119 3.569122 0.631602 9 7 0 8.616257 1.014730 -1.665553 10 6 0 -1.510494 -0.227553 -0.142382 11 6 0 -0.881035 -1.589878 0.279222 12 6 0 -1.350835 0.812442 0.994250 13 6 0 -2.997671 -0.432031 -0.467445 14 6 0 -0.814492 -2.562918 -0.902286 15 6 0 0.484315 -1.420824 0.894336 16 6 0 -3.942819 -0.785181 0.493552 17 6 0 -3.470369 -0.263536 -1.768788 18 6 0 2.651578 -0.990963 1.079625 19 6 0 -5.287139 -0.963909 0.218978 20 6 0 -4.810633 -0.433416 -2.097506 21 6 0 -3.185564 2.525980 1.302946 22 6 0 2.407050 -1.309658 2.386698 23 6 0 -5.697939 -0.780534 -1.092152 24 6 0 3.945301 -0.575425 0.504095 25 6 0 -2.786480 3.642793 -0.416291 26 6 0 5.143795 -0.717377 1.213513 27 6 0 3.978008 -0.023370 -0.781860 28 6 0 6.346655 -0.308215 0.660809 29 6 0 5.176112 0.387208 -1.344901 30 6 0 6.366449 0.247965 -0.623231 31 6 0 7.610800 0.671956 -1.200513 32 1 0 -1.537707 -2.008201 1.047578 33 1 0 -0.294339 1.072326 1.085263 34 1 0 -1.710224 0.424357 1.946365 35 1 0 -0.148922 -2.172573 -1.672744 36 1 0 -1.807660 -2.710410 -1.333195 37 1 0 -0.435137 -3.531215 -0.567377 38 1 0 -0.997097 1.175221 -1.371433 39 1 0 -2.754325 0.001189 -2.537040 40 1 0 -5.985199 -1.234273 1.000757 41 1 0 -5.166141 -0.300262 -3.111880 42 1 0 -3.593512 2.113614 2.214418 43 1 0 3.090657 -1.315262 3.222513 44 1 0 -2.856930 4.391237 -1.192061 45 1 0 5.146237 -1.162944 2.202310 46 1 0 3.049901 0.079736 -1.331650 47 1 0 7.271353 -0.422588 1.214909 48 1 0 5.194723 0.816572 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605394 4.266534 6.290536 0.000000 5 N 5.066715 3.481432 6.087445 2.960044 0.000000 6 N 2.560455 5.323810 8.701387 3.096035 4.796488 7 N 5.960370 4.621183 6.403610 2.830843 1.353013 8 N 7.148882 4.674378 5.975341 4.776654 2.188781 9 N 9.351760 12.796472 15.735675 9.472032 11.021351 10 C 3.851072 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123271 6.368282 2.390935 3.829436 12 C 3.658192 2.931277 6.372475 2.405504 1.448654 13 C 5.009059 2.370808 4.132866 2.418775 2.855206 14 C 3.924394 4.149421 6.405583 2.812788 5.018131 15 C 1.746808 4.154140 7.832644 3.017668 4.305175 16 C 5.227563 1.353762 3.587325 3.733146 3.357724 17 C 6.243754 3.614426 3.609843 2.744778 3.626941 18 C 2.535818 6.239717 9.955893 4.363789 5.637291 19 C 6.533471 2.333978 2.342982 4.863180 4.387723 20 C 7.389968 4.108542 2.353320 4.132246 4.599197 21 C 5.931032 3.538599 5.813681 4.191226 1.341681 22 C 1.716823 5.997317 10.136336 5.113716 5.851169 23 C 7.488396 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611409 11.107698 5.144635 6.581723 25 C 7.093352 5.156891 6.301886 4.038380 2.088110 26 C 4.710919 8.714464 12.415247 6.526079 7.761021 27 C 4.967476 8.005180 11.027506 4.824552 6.581343 28 C 6.084588 9.979815 13.511970 7.437812 8.762360 29 C 6.286457 9.364403 12.243242 5.993453 7.732848 30 C 6.762837 10.273249 13.435582 7.210838 8.751256 31 C 8.194578 11.665096 14.695572 8.437734 9.987423 32 H 2.779036 2.381536 6.067896 3.302794 4.077925 33 H 3.339735 3.899865 7.421089 2.562092 2.075130 34 H 3.327034 2.309028 6.395691 3.350386 2.059502 35 H 4.385500 4.992475 6.959883 2.519685 5.193944 36 H 4.792733 3.969997 5.478168 3.099261 5.152523 37 H 3.834299 4.668214 7.096921 3.841209 5.928413 38 H 5.211150 4.581483 6.361580 0.972319 2.492377 39 H 6.448611 4.490774 4.494517 2.324290 3.866868 40 H 6.940282 2.571228 2.606956 5.834925 5.072630 41 H 8.342751 5.191402 2.596015 4.751950 5.410384 42 H 5.805419 3.106812 5.822005 4.844733 2.128836 43 H 2.454235 6.804456 11.093919 6.153109 6.665270 44 H 8.042136 6.160207 6.756809 4.640646 3.128827 45 H 4.446119 8.707986 12.661338 7.039743 8.055958 46 H 4.891283 7.368328 10.096532 3.867776 5.866029 47 H 6.788082 10.848354 14.510093 8.485799 9.698887 48 H 7.106960 9.826718 12.352723 6.131587 7.994558 6 7 8 9 10 6 N 0.000000 7 N 5.123585 0.000000 8 N 6.967703 2.255851 0.000000 9 N 7.609551 10.663849 12.730657 0.000000 10 C 3.197278 2.982265 4.422399 10.315736 0.000000 11 C 2.488972 4.473403 5.862000 10.038162 1.558814 12 C 3.532734 2.428374 3.602885 10.317868 1.548875 13 C 4.647934 3.362824 4.199100 11.764858 1.535959 14 C 3.030559 5.405564 6.924608 10.115393 2.552607 15 C 1.295926 4.929145 6.480435 8.866422 2.545180 16 C 5.505953 4.193963 4.366856 12.869802 2.575182 17 C 5.471200 3.661117 4.525554 12.154471 2.547077 18 C 1.378694 6.016331 7.784967 6.865581 4.404423 19 C 6.838839 5.091028 4.839909 14.169365 3.864693 20 C 6.810639 4.649402 4.983349 13.511665 3.841329 21 C 6.033579 2.199837 1.321850 12.262905 3.532248 22 C 2.313115 6.493643 7.967138 7.770313 4.786894 23 C 7.377822 5.257281 5.110501 14.437727 4.329266 24 C 2.456036 6.720783 8.646529 5.390157 5.504966 25 C 6.433118 1.322148 1.354853 11.768169 4.084452 26 C 3.735056 7.952308 9.793109 4.831895 6.808667 27 C 2.834903 6.440446 8.542260 4.834451 5.529401 28 C 4.871593 8.793516 10.714952 3.509022 7.898507 29 C 4.217822 7.448539 9.580831 3.511581 6.821634 30 C 5.066451 8.570424 10.619610 2.595381 7.905920 31 C 6.468037 9.698418 11.763434 1.159612 9.226417 32 H 3.327087 4.964034 5.975627 10.936278 2.141834 33 H 2.941016 2.716485 4.200884 9.325719 2.162367 34 H 3.963716 3.304068 3.917954 10.955852 2.197212 35 H 2.798401 5.327318 7.104893 9.326699 2.824711 36 H 4.063832 5.509700 6.830680 11.074528 2.769643 37 H 3.273943 6.411381 7.882707 10.188196 3.500171 38 H 3.758887 2.000151 4.091338 9.619191 1.934404 39 H 5.238670 3.566868 4.853722 11.448881 2.708104 40 H 7.575190 5.908129 5.357136 15.012320 4.726863 41 H 7.550848 5.240318 5.595394 13.920329 4.710303 42 H 6.355538 3.227542 2.150854 12.858468 3.921037 43 H 3.355244 7.340100 8.712078 7.736556 5.803122 44 H 7.158307 2.101011 2.148986 11.969086 4.924219 45 H 4.091357 8.411455 10.104196 5.634152 7.119312 46 H 2.461071 5.629312 7.798289 5.654204 4.722922 47 H 5.835865 9.773905 11.635199 3.488798 8.888257 48 H 4.850071 7.532966 9.721004 3.493037 7.133060 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859423 4.490455 17 C 3.557833 3.644796 1.394750 3.618240 4.906228 18 C 3.671335 4.390771 5.883862 4.290997 2.217237 19 C 4.450755 4.387592 2.448620 4.880434 5.828770 20 C 4.735819 4.804302 2.438019 4.683212 6.161377 21 C 4.826920 2.529375 3.452451 6.031742 5.404834 22 C 3.915544 4.534746 6.174736 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202018 6.525057 24 C 4.936922 5.496861 7.012083 5.346370 3.584050 25 C 5.612069 3.472980 4.080614 6.529608 6.168959 26 C 6.158956 6.675975 8.318083 6.586639 4.723079 27 C 5.214417 5.678883 6.994709 5.425114 4.119272 28 C 7.350358 7.785782 9.413007 7.668701 5.971555 29 C 6.575384 6.946473 8.261465 6.692271 5.504191 30 C 7.531143 7.905147 9.390069 7.716531 6.299791 31 C 8.911609 9.227547 10.690922 9.029889 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618883 34 H 2.743003 1.089171 2.866600 4.223856 3.054088 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419338 2.720799 3.771886 3.750699 39 H 3.737920 3.885605 2.128408 3.606940 4.928007 40 H 5.167162 5.066204 3.424111 5.667723 6.473078 41 H 5.614696 5.714453 3.422377 5.379476 7.016628 42 H 4.981804 2.865564 3.745360 6.269509 5.555496 43 H 4.951032 5.405473 7.173815 5.815566 3.496365 44 H 6.468583 4.456013 4.879424 7.253674 7.021183 45 H 6.341021 6.897355 8.601456 6.865037 4.848795 46 H 4.564513 5.031217 6.130406 4.701224 3.713345 47 H 8.288516 8.712985 10.405923 8.628118 6.867542 48 H 7.040398 7.345944 8.495971 7.042671 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791233 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491754 4.159094 6.818430 4.215559 4.791862 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890916 7.762437 1.475678 9.245008 9.135364 25 C 4.666036 4.190032 7.299448 5.280016 4.851717 26 C 9.115345 9.127098 2.510762 10.481139 10.494481 27 C 8.058941 7.517315 2.482092 9.366389 8.896026 28 C 10.301881 10.113303 3.780892 11.660631 11.493870 29 C 9.375996 8.681289 3.761776 10.665405 10.048627 30 C 10.420922 9.916498 4.270238 11.746662 11.294465 31 C 11.767719 11.135097 5.705981 13.078526 12.502737 32 H 2.754504 3.835486 4.311137 3.979368 4.804534 33 H 4.136649 4.474070 3.596612 5.461205 5.726621 34 H 2.925428 4.168173 4.666871 4.207787 5.167321 35 H 4.583814 3.832187 4.100553 5.607206 4.993660 36 H 3.406232 2.990240 5.353784 4.191215 3.845351 37 H 4.579313 4.618847 4.323575 5.545389 5.575179 38 H 3.999828 2.888770 4.900293 5.050718 4.202137 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389160 4.640251 7.065925 4.039963 5.153778 43 H 7.562936 8.310612 2.211318 8.906860 9.566120 44 H 5.551193 4.730310 8.029464 6.047688 5.283375 45 H 9.255998 9.530186 2.741044 10.622079 10.870137 46 H 7.278570 6.543917 2.668203 8.543997 7.914409 47 H 11.243197 11.149544 4.656573 12.609545 12.527833 48 H 9.700023 8.750827 4.629251 10.935673 10.086056 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793908 8.835905 0.000000 24 C 7.817040 2.539588 9.776612 0.000000 25 C 2.088616 7.704302 5.338464 7.997334 0.000000 26 C 8.938993 3.035940 11.084371 1.399933 9.195467 27 C 7.884311 3.763270 9.710485 1.399827 7.702772 28 C 9.965350 4.416114 12.180648 2.421252 10.009234 29 C 9.027904 4.946907 10.939492 2.420815 8.652400 30 C 10.007021 5.211784 12.117225 2.794780 9.764415 31 C 11.236822 6.623737 13.388203 4.230547 10.841785 32 H 4.831092 4.224016 4.836646 5.693118 5.969597 33 H 3.243405 3.829501 6.113356 4.585563 3.882362 34 H 2.647156 4.489170 5.156182 5.921542 4.135070 35 H 6.336587 4.874083 5.750343 4.904302 6.507986 36 H 6.022262 5.793401 4.349344 6.405494 6.493227 37 H 6.910323 4.662606 5.961436 5.391937 7.551029 38 H 3.710288 5.646803 5.099107 5.568632 3.194229 39 H 4.615845 7.252676 3.371002 7.380106 4.214249 40 H 4.697742 8.506254 2.160709 9.964717 6.002134 41 H 5.603661 9.413100 2.143075 9.806598 5.336354 42 H 1.080393 6.910515 4.872176 8.184732 3.148066 43 H 7.604659 1.079786 9.805187 2.944073 8.506701 44 H 3.132449 8.545010 5.901569 8.591567 1.080254 45 H 9.156196 2.749303 11.340011 2.161333 9.637437 46 H 7.197655 4.021167 8.793300 2.144979 6.899030 47 H 10.865032 5.081478 13.177753 3.404590 10.970330 48 H 9.296440 5.885195 11.079641 3.404221 8.682659 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140806 8.074819 7.519129 8.387941 33 H 5.726499 4.789535 6.796238 6.025024 6.925649 34 H 6.987003 6.324528 8.191618 7.632524 8.477416 35 H 6.201688 4.737541 7.149393 5.917428 7.029263 36 H 7.666853 6.402976 8.731520 7.639924 8.721931 37 H 6.497210 5.641527 7.608473 6.888011 7.781188 38 H 6.926358 5.151299 7.762814 6.223357 7.459318 39 H 8.772872 6.957411 9.651414 8.028825 9.322665 40 H 11.143023 10.193601 12.371248 11.519817 12.545819 41 H 11.188288 9.440398 12.115185 10.514610 11.810781 42 H 9.238878 8.418569 10.348231 9.620578 10.523009 43 H 2.934096 4.300160 4.263565 5.301773 5.288122 44 H 9.792667 8.146987 10.498760 8.976935 10.127240 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238707 3.322203 0.000000 34 H 9.841017 2.599023 1.779351 0.000000 35 H 8.278142 3.058740 4.261117 4.720133 0.000000 36 H 10.008266 2.496808 4.737950 4.537816 1.776506 37 H 9.099703 2.478570 4.893223 4.857087 1.774729 38 H 8.624290 4.034606 2.557306 3.475648 3.466687 39 H 10.472442 4.285708 4.507765 4.622785 3.501482 40 H 13.904333 4.514571 6.141126 4.681949 6.487692 41 H 12.955645 5.777861 6.575292 6.168815 5.545191 42 H 11.801557 4.751548 3.639205 2.544055 6.733990 43 H 6.629018 5.160645 4.661181 5.263391 5.932402 44 H 11.108847 6.907180 4.771609 5.186596 7.116738 45 H 4.584772 6.835420 5.986993 7.042449 6.638833 46 H 4.601056 5.573720 4.243895 5.789899 3.927049 47 H 2.673484 8.952189 7.713058 9.051025 8.152390 48 H 2.675298 8.048726 6.475261 8.136753 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114192 4.662197 2.413471 0.000000 40 H 5.007809 6.207912 6.026119 4.947820 0.000000 41 H 4.500214 6.268648 4.752592 2.497633 4.296163 42 H 6.248682 7.041151 4.525514 5.267156 4.289695 43 H 6.833332 5.630713 6.634499 8.310795 9.344192 44 H 7.180130 8.307861 3.719396 4.592604 6.800064 45 H 7.953057 6.665703 7.481925 9.286308 11.196325 46 H 5.601858 5.076275 4.192835 5.928590 9.423364 47 H 9.703372 8.498828 8.809621 10.713119 13.283105 48 H 7.904874 7.330857 6.277402 7.993182 11.847304 41 42 43 44 45 41 H 0.000000 42 H 6.055527 0.000000 43 H 10.456074 7.579681 0.000000 44 H 5.570307 4.163438 9.350208 0.000000 45 H 11.633141 9.333766 2.299874 10.316073 0.000000 46 H 8.415282 7.800397 4.763200 7.314313 4.292755 47 H 13.169180 11.201635 4.722876 11.469461 2.457480 48 H 10.449417 9.982982 6.317877 8.884007 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407614124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985904578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000170 -0.000001889 -0.000001142 2 9 0.000000112 -0.000001306 -0.000000411 3 9 -0.000000056 0.000000945 -0.000000249 4 8 -0.000000108 0.000000879 0.000000258 5 7 0.000000017 -0.000000530 0.000001644 6 7 -0.000000092 -0.000000154 -0.000000752 7 7 0.000000006 0.000000324 0.000002031 8 7 0.000000095 -0.000000524 0.000002779 9 7 -0.000000094 0.000001180 0.000000352 10 6 0.000000039 0.000000083 -0.000000052 11 6 0.000000023 -0.000000198 -0.000000968 12 6 0.000000055 -0.000000753 0.000000699 13 6 0.000000009 0.000000291 -0.000000020 14 6 -0.000000040 0.000000630 -0.000001680 15 6 0.000000149 -0.000000623 -0.000001057 16 6 -0.000000001 -0.000000365 -0.000000305 17 6 -0.000000131 0.000001215 -0.000000019 18 6 0.000000045 -0.000000825 -0.000000768 19 6 -0.000000013 -0.000000184 -0.000000366 20 6 -0.000000096 0.000001457 0.000000010 21 6 -0.000000045 -0.000000884 0.000002042 22 6 0.000000089 -0.000001691 -0.000000954 23 6 -0.000000054 0.000000736 -0.000000163 24 6 0.000000045 -0.000000359 -0.000000530 25 6 -0.000000046 0.000000279 0.000002777 26 6 0.000000093 -0.000000854 -0.000000676 27 6 -0.000000042 0.000000544 -0.000000187 28 6 0.000000037 -0.000000430 -0.000000493 29 6 -0.000000037 0.000000939 0.000000062 30 6 -0.000000019 0.000000428 -0.000000066 31 6 -0.000000068 0.000000854 0.000000161 32 1 0.000000038 -0.000000753 -0.000001267 33 1 0.000000065 -0.000000776 0.000000842 34 1 0.000000102 -0.000001398 0.000000467 35 1 -0.000000082 0.000001166 -0.000001454 36 1 -0.000000073 0.000000923 -0.000001758 37 1 -0.000000021 0.000000383 -0.000002401 38 1 -0.000000042 0.000000967 0.000000956 39 1 -0.000000126 0.000001765 0.000000211 40 1 0.000000061 -0.000000735 -0.000000498 41 1 -0.000000153 0.000002169 0.000000129 42 1 0.000000125 -0.000001611 0.000001754 43 1 0.000000163 -0.000002289 -0.000001001 44 1 -0.000000065 0.000000804 0.000003318 45 1 0.000000117 -0.000001541 -0.000001014 46 1 -0.000000078 0.000000924 -0.000000033 47 1 0.000000053 -0.000000853 -0.000000597 48 1 -0.000000129 0.000001642 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000020 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 62 DE= -2.73D-11 DEPred=-3.79D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00186 0.00255 0.00342 0.00447 0.00593 Eigenvalues --- 0.00797 0.01051 0.01240 0.01470 0.01601 Eigenvalues --- 0.01783 0.01848 0.02007 0.02078 0.02103 Eigenvalues --- 0.02150 0.02158 0.02178 0.02201 0.02210 Eigenvalues --- 0.02213 0.02220 0.02237 0.02244 0.02267 Eigenvalues --- 0.02273 0.02287 0.02301 0.02337 0.02481 Eigenvalues --- 0.02531 0.02814 0.03104 0.03456 0.03856 Eigenvalues --- 0.04883 0.05131 0.05245 0.05537 0.05633 Eigenvalues --- 0.05698 0.05902 0.06295 0.06446 0.06849 Eigenvalues --- 0.08128 0.08160 0.08420 0.09386 0.11883 Eigenvalues --- 0.12705 0.14393 0.15199 0.15949 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16008 0.16018 Eigenvalues --- 0.16036 0.16087 0.16135 0.16327 0.17033 Eigenvalues --- 0.17756 0.18856 0.21217 0.21524 0.22025 Eigenvalues --- 0.22642 0.22793 0.23003 0.23993 0.24128 Eigenvalues --- 0.24188 0.24542 0.24699 0.24987 0.25021 Eigenvalues --- 0.25351 0.25533 0.25926 0.26976 0.27554 Eigenvalues --- 0.28120 0.29436 0.29990 0.31449 0.31504 Eigenvalues --- 0.32297 0.32811 0.33144 0.33986 0.34518 Eigenvalues --- 0.34566 0.34715 0.34837 0.34935 0.34992 Eigenvalues --- 0.35471 0.35496 0.35515 0.35624 0.35637 Eigenvalues --- 0.35728 0.35843 0.35979 0.36129 0.36321 Eigenvalues --- 0.36884 0.39969 0.41367 0.42124 0.42556 Eigenvalues --- 0.43008 0.43546 0.44274 0.45749 0.46419 Eigenvalues --- 0.46569 0.46899 0.47426 0.47796 0.47809 Eigenvalues --- 0.48064 0.48768 0.50288 0.50432 0.51928 Eigenvalues --- 0.52989 0.53470 0.54783 0.56036 0.61226 Eigenvalues --- 0.63443 0.65145 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.24018821D-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: 0.84140 0.15860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 -0.00000 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3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 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=-1.283434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716849 2.594899 2 9 0 -3.549016 -0.961880 1.776661 3 9 0 -6.994106 -0.947363 -1.385875 4 8 0 -0.814747 0.224936 -1.275970 5 7 0 -2.101911 2.015406 0.698690 6 7 0 1.550930 -1.060916 0.252292 7 7 0 -1.836210 2.723543 -0.423179 8 7 0 -3.642115 3.569122 0.631602 9 7 0 8.616254 1.014736 -1.665552 10 6 0 -1.510494 -0.227553 -0.142382 11 6 0 -0.881036 -1.589880 0.279222 12 6 0 -1.350833 0.812441 0.994250 13 6 0 -2.997670 -0.432030 -0.467445 14 6 0 -0.814494 -2.562919 -0.902286 15 6 0 0.484314 -1.420826 0.894336 16 6 0 -3.942819 -0.785179 0.493552 17 6 0 -3.470369 -0.263537 -1.768788 18 6 0 2.651577 -0.990965 1.079625 19 6 0 -5.287140 -0.963907 0.218979 20 6 0 -4.810633 -0.433415 -2.097506 21 6 0 -3.185561 2.525980 1.302945 22 6 0 2.407050 -1.309662 2.386697 23 6 0 -5.697939 -0.780532 -1.092151 24 6 0 3.945300 -0.575425 0.504095 25 6 0 -2.786476 3.642793 -0.416291 26 6 0 5.143794 -0.717373 1.213515 27 6 0 3.978007 -0.023373 -0.781861 28 6 0 6.346653 -0.308210 0.660810 29 6 0 5.176110 0.387207 -1.344902 30 6 0 6.366447 0.247968 -0.623231 31 6 0 7.610797 0.671961 -1.200513 32 1 0 -1.537708 -2.008202 1.047578 33 1 0 -0.294337 1.072324 1.085263 34 1 0 -1.710222 0.424357 1.946365 35 1 0 -0.148925 -2.172575 -1.672744 36 1 0 -1.807662 -2.710411 -1.333194 37 1 0 -0.435139 -3.531216 -0.567377 38 1 0 -0.997095 1.175220 -1.371433 39 1 0 -2.754324 0.001188 -2.537041 40 1 0 -5.985199 -1.234270 1.000758 41 1 0 -5.166141 -0.300262 -3.111880 42 1 0 -3.593510 2.113613 2.214417 43 1 0 3.090657 -1.315268 3.222512 44 1 0 -2.856926 4.391236 -1.192061 45 1 0 5.146236 -1.162938 2.202312 46 1 0 3.049900 0.079730 -1.331652 47 1 0 7.271351 -0.422579 1.214911 48 1 0 5.194721 0.816569 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605395 4.266534 6.290536 0.000000 5 N 5.066717 3.481432 6.087446 2.960043 0.000000 6 N 2.560455 5.323810 8.701386 3.096034 4.796486 7 N 5.960372 4.621183 6.403611 2.830843 1.353013 8 N 7.148884 4.674377 5.975341 4.776654 2.188781 9 N 9.351760 12.796469 15.735673 9.472029 11.021345 10 C 3.851073 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368281 2.390936 3.829436 12 C 3.658194 2.931277 6.372475 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855206 14 C 3.924393 4.149421 6.405582 2.812789 5.018131 15 C 1.746808 4.154140 7.832643 3.017668 4.305175 16 C 5.227564 1.353762 3.587325 3.733146 3.357724 17 C 6.243754 3.614426 3.609843 2.744778 3.626942 18 C 2.535818 6.239716 9.955893 4.363788 5.637289 19 C 6.533472 2.333978 2.342982 4.863180 4.387723 20 C 7.389968 4.108542 2.353320 4.132246 4.599197 21 C 5.931035 3.538598 5.813681 4.191225 1.341681 22 C 1.716823 5.997317 10.136335 5.113717 5.851169 23 C 7.488397 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611408 11.107697 5.144634 6.581719 25 C 7.093355 5.156890 6.301887 4.038380 2.088110 26 C 4.710919 8.714462 12.415247 6.526078 7.761016 27 C 4.967476 8.005179 11.027504 4.824550 6.581341 28 C 6.084588 9.979813 13.511969 7.437810 8.762354 29 C 6.286457 9.364401 12.243240 5.993451 7.732844 30 C 6.762838 10.273247 13.435581 7.210835 8.751251 31 C 8.194578 11.665094 14.695570 8.437732 9.987417 32 H 2.779036 2.381535 6.067895 3.302795 4.077925 33 H 3.339738 3.899865 7.421089 2.562091 2.075130 34 H 3.327036 2.309029 6.395692 3.350386 2.059503 35 H 4.385499 4.992474 6.959882 2.519685 5.193943 36 H 4.792732 3.969996 5.478167 3.099262 5.152523 37 H 3.834297 4.668215 7.096921 3.841210 5.928413 38 H 5.211151 4.581483 6.361581 0.972319 2.492376 39 H 6.448611 4.490774 4.494517 2.324290 3.866869 40 H 6.940282 2.571228 2.606957 5.834925 5.072630 41 H 8.342751 5.191402 2.596015 4.751950 5.410386 42 H 5.805421 3.106810 5.822005 4.844732 2.128836 43 H 2.454235 6.804456 11.093919 6.153109 6.665270 44 H 8.042138 6.160207 6.756809 4.640646 3.128827 45 H 4.446119 8.707985 12.661337 7.039741 8.055953 46 H 4.891283 7.368327 10.096530 3.867775 5.866028 47 H 6.788082 10.848352 14.510091 8.485796 9.698881 48 H 7.106960 9.826716 12.352721 6.131584 7.994555 6 7 8 9 10 6 N 0.000000 7 N 5.123583 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609551 10.663841 12.730649 0.000000 10 C 3.197276 2.982265 4.422398 10.315734 0.000000 11 C 2.488972 4.473403 5.861999 10.038161 1.558814 12 C 3.532732 2.428374 3.602884 10.317863 1.548875 13 C 4.647933 3.362825 4.199099 11.764856 1.535959 14 C 3.030560 5.405564 6.924607 10.115395 2.552607 15 C 1.295926 4.929145 6.480435 8.866422 2.545180 16 C 5.505953 4.193963 4.366855 12.869800 2.575182 17 C 5.471199 3.661118 4.525554 12.154468 2.547077 18 C 1.378694 6.016329 7.784966 6.865581 4.404422 19 C 6.838838 5.091028 4.839908 14.169363 3.864693 20 C 6.810638 4.649403 4.983349 13.511663 3.841329 21 C 6.033577 2.199837 1.321850 12.262899 3.532247 22 C 2.313115 6.493643 7.967139 7.770313 4.786894 23 C 7.377821 5.257282 5.110501 14.437725 4.329266 24 C 2.456036 6.720779 8.646525 5.390157 5.504964 25 C 6.433116 1.322148 1.354853 11.768161 4.084451 26 C 3.735056 7.952303 9.793103 4.831895 6.808666 27 C 2.834902 6.440443 8.542257 4.834452 5.529400 28 C 4.871593 8.793509 10.714945 3.509022 7.898505 29 C 4.217822 7.448534 9.580827 3.511581 6.821631 30 C 5.066451 8.570418 10.619604 2.595381 7.905918 31 C 6.468037 9.698411 11.763427 1.159612 9.226414 32 H 3.327087 4.964034 5.975626 10.936278 2.141834 33 H 2.941014 2.716485 4.200884 9.325713 2.162367 34 H 3.963714 3.304068 3.917954 10.955848 2.197212 35 H 2.798403 5.327318 7.104891 9.326702 2.824711 36 H 4.063833 5.509700 6.830679 11.074530 2.769643 37 H 3.273944 6.411381 7.882706 10.188199 3.500171 38 H 3.758886 2.000150 4.091338 9.619186 1.934404 39 H 5.238669 3.566870 4.853722 11.448879 2.708104 40 H 7.575189 5.908129 5.357135 15.012318 4.726863 41 H 7.550847 5.240320 5.595395 13.920326 4.710303 42 H 6.355536 3.227542 2.150854 12.858462 3.921036 43 H 3.355244 7.340100 8.712078 7.736557 5.803122 44 H 7.158304 2.101011 2.148986 11.969077 4.924218 45 H 4.091358 8.411449 10.104189 5.634152 7.119311 46 H 2.461070 5.629310 7.798288 5.654204 4.722921 47 H 5.835865 9.773898 11.635191 3.488798 8.888255 48 H 4.850071 7.532962 9.721000 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859422 4.490455 17 C 3.557833 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390769 5.883862 4.290998 2.217237 19 C 4.450755 4.387592 2.448620 4.880434 5.828770 20 C 4.735819 4.804303 2.438019 4.683211 6.161377 21 C 4.826920 2.529375 3.452450 6.031742 5.404834 22 C 3.915544 4.534746 6.174736 4.771416 2.436475 23 C 5.073289 5.078185 2.793414 5.202017 6.525056 24 C 4.936922 5.496858 7.012081 5.346371 3.584050 25 C 5.612068 3.472980 4.080613 6.529607 6.168959 26 C 6.158957 6.675971 8.318082 6.586642 4.723079 27 C 5.214416 5.678881 6.994707 5.425114 4.119272 28 C 7.350359 7.785778 9.413005 7.668704 5.971555 29 C 6.575383 6.946470 8.261462 6.692271 5.504191 30 C 7.531143 7.905143 9.390067 7.716533 6.299791 31 C 8.911608 9.227542 10.690920 9.029891 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618883 34 H 2.743003 1.089171 2.866600 4.223856 3.054088 35 H 2.164646 4.179446 3.549309 1.090393 2.748822 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419338 2.720799 3.771887 3.750698 39 H 3.737919 3.885606 2.128409 3.606939 4.928006 40 H 5.167162 5.066204 3.424111 5.667722 6.473078 41 H 5.614696 5.714454 3.422377 5.379475 7.016628 42 H 4.981803 2.865564 3.745358 6.269508 5.555495 43 H 4.951032 5.405473 7.173815 5.815565 3.496365 44 H 6.468583 4.456012 4.879424 7.253674 7.021183 45 H 6.341022 6.897351 8.601455 6.865040 4.848796 46 H 4.564512 5.031216 6.130404 4.701223 3.713344 47 H 8.288517 8.712980 10.405921 8.628121 6.867542 48 H 7.040397 7.345942 8.495969 7.042670 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491753 4.159094 6.818428 4.215558 4.791863 22 C 6.646798 7.273684 1.367406 8.001194 8.542296 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762436 1.475678 9.245007 9.135363 25 C 4.666035 4.190032 7.299446 5.280016 4.851718 26 C 9.115343 9.127097 2.510762 10.481138 10.494480 27 C 8.058940 7.517313 2.482092 9.366388 8.896024 28 C 10.301879 10.113301 3.780892 11.660630 11.493869 29 C 9.375994 8.681287 3.761776 10.665403 10.048625 30 C 10.420920 9.916496 4.270238 11.746661 11.294463 31 C 11.767717 11.135095 5.705981 13.078524 12.502735 32 H 2.754503 3.835486 4.311137 3.979368 4.804533 33 H 4.136649 4.474071 3.596610 5.461205 5.726622 34 H 2.925429 4.168174 4.666869 4.207788 5.167321 35 H 4.583813 3.832186 4.100555 5.607205 4.993659 36 H 3.406232 2.990239 5.353784 4.191215 3.845350 37 H 4.579313 4.618846 4.323576 5.545389 5.575178 38 H 3.999828 2.888771 4.900291 5.050718 4.202138 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389158 4.640251 7.065924 4.039962 5.153778 43 H 7.562936 8.310612 2.211318 8.906860 9.566119 44 H 5.551192 4.730310 8.029462 6.047688 5.283376 45 H 9.255997 9.530186 2.741044 10.622078 10.870137 46 H 7.278568 6.543915 2.668203 8.543996 7.914407 47 H 11.243196 11.149542 4.656573 12.609544 12.527831 48 H 9.700020 8.750824 4.629251 10.935671 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793908 8.835904 0.000000 24 C 7.817036 2.539588 9.776611 0.000000 25 C 2.088616 7.704303 5.338465 7.997330 0.000000 26 C 8.938988 3.035940 11.084370 1.399933 9.195461 27 C 7.884309 3.763271 9.710483 1.399827 7.702769 28 C 9.965344 4.416115 12.180647 2.421252 10.009227 29 C 9.027901 4.946907 10.939490 2.420815 8.652395 30 C 10.007015 5.211785 12.117223 2.794780 9.764408 31 C 11.236816 6.623737 13.388201 4.230547 10.841778 32 H 4.831091 4.224016 4.836645 5.693118 5.969596 33 H 3.243406 3.829501 6.113356 4.585559 3.882362 34 H 2.647156 4.489169 5.156183 5.921539 4.135070 35 H 6.336586 4.874083 5.750342 4.904304 6.507985 36 H 6.022262 5.793400 4.349343 6.405496 6.493227 37 H 6.910323 4.662606 5.961436 5.391938 7.551028 38 H 3.710288 5.646803 5.099107 5.568629 3.194229 39 H 4.615846 7.252676 3.371002 7.380105 4.214250 40 H 4.697741 8.506254 2.160709 9.964716 6.002133 41 H 5.603662 9.413100 2.143075 9.806597 5.336355 42 H 1.080393 6.910515 4.872176 8.184729 3.148067 43 H 7.604659 1.079786 9.805186 2.944074 8.506701 44 H 3.132449 8.545010 5.901569 8.591563 1.080254 45 H 9.156191 2.749303 11.340011 2.161333 9.637430 46 H 7.197654 4.021167 8.793298 2.144979 6.899028 47 H 10.865025 5.081478 13.177752 3.404590 10.970322 48 H 9.296437 5.885196 11.079639 3.404221 8.682654 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074819 7.519128 8.387942 33 H 5.726494 4.789532 6.796233 6.025020 6.925645 34 H 6.986999 6.324525 8.191614 7.632521 8.477412 35 H 6.201691 4.737542 7.149396 5.917429 7.029266 36 H 7.666856 6.402977 8.731523 7.639925 8.721933 37 H 6.497214 5.641527 7.608477 6.888012 7.781190 38 H 6.926354 5.151297 7.762810 6.223354 7.459313 39 H 8.772871 6.957409 9.651413 8.028823 9.322663 40 H 11.143022 10.193600 12.371246 11.519815 12.545818 41 H 11.188287 9.440396 12.115183 10.514608 11.810779 42 H 9.238873 8.418566 10.348225 9.620575 10.523004 43 H 2.934096 4.300161 4.263566 5.301774 5.288123 44 H 9.792661 8.146984 10.498752 8.976930 10.127233 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238701 3.322203 0.000000 34 H 9.841013 2.599023 1.779351 0.000000 35 H 8.278144 3.058740 4.261117 4.720133 0.000000 36 H 10.008268 2.496808 4.737950 4.537816 1.776506 37 H 9.099706 2.478570 4.893223 4.857087 1.774729 38 H 8.624285 4.034606 2.557305 3.475648 3.466687 39 H 10.472439 4.285708 4.507766 4.622785 3.501480 40 H 13.904331 4.514570 6.141127 4.681949 6.487691 41 H 12.955643 5.777860 6.575292 6.168815 5.545189 42 H 11.801551 4.751547 3.639206 2.544055 6.733989 43 H 6.629019 5.160645 4.661182 5.263391 5.932403 44 H 11.108839 6.907179 4.771608 5.186597 7.116737 45 H 4.584772 6.835421 5.986988 7.042445 6.638837 46 H 4.601056 5.573718 4.243894 5.789898 3.927048 47 H 2.673484 8.952190 7.713052 9.051020 8.152394 48 H 2.675298 8.048725 6.475258 8.136751 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807582 0.000000 39 H 3.114191 4.662197 2.413472 0.000000 40 H 5.007808 6.207913 6.026120 4.947820 0.000000 41 H 4.500213 6.268647 4.752593 2.497633 4.296163 42 H 6.248681 7.041150 4.525514 5.267155 4.289694 43 H 6.833331 5.630712 6.634499 8.310795 9.344192 44 H 7.180130 8.307860 3.719396 4.592605 6.800064 45 H 7.953061 6.665708 7.481922 9.286307 11.196324 46 H 5.601857 5.076273 4.192833 5.928588 9.423362 47 H 9.703375 8.498833 8.809616 10.713117 13.283103 48 H 7.904873 7.330857 6.277398 7.993179 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055527 0.000000 43 H 10.456073 7.579682 0.000000 44 H 5.570308 4.163438 9.350209 0.000000 45 H 11.633140 9.333761 2.299873 10.316067 0.000000 46 H 8.415280 7.800396 4.763202 7.314312 4.292755 47 H 13.169179 11.201629 4.722876 11.469452 2.457479 48 H 10.449414 9.982979 6.317878 8.884002 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408949349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987239770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3413 3123. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2978 209. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 1 cycles NFock= 1 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 0.000000066 -0.000001698 -0.000001207 2 9 0.000000073 -0.000001292 -0.000000455 3 9 -0.000000083 0.000000908 -0.000000245 4 8 -0.000000060 0.000000916 0.000000253 5 7 0.000000020 -0.000000460 0.000001608 6 7 0.000000222 -0.000000314 -0.000000776 7 7 -0.000000075 0.000000276 0.000002130 8 7 -0.000000053 -0.000000438 0.000002825 9 7 -0.000000014 0.000001063 0.000000335 10 6 -0.000000015 0.000000063 0.000000011 11 6 0.000000001 -0.000000210 -0.000000990 12 6 0.000000034 -0.000000655 0.000000724 13 6 -0.000000061 0.000000276 -0.000000181 14 6 -0.000000024 0.000000593 -0.000001735 15 6 -0.000000100 -0.000000686 -0.000000841 16 6 0.000000060 -0.000000417 -0.000000270 17 6 -0.000000063 0.000001288 0.000000134 18 6 0.000000159 -0.000000787 -0.000000751 19 6 0.000000073 -0.000000267 -0.000000298 20 6 -0.000000098 0.000001505 0.000000010 21 6 0.000000171 -0.000001106 0.000001996 22 6 0.000000144 -0.000001588 -0.000001069 23 6 -0.000000060 0.000000746 -0.000000258 24 6 -0.000000055 -0.000000349 -0.000000558 25 6 0.000000006 0.000000274 0.000002751 26 6 -0.000000001 -0.000000972 -0.000000765 27 6 -0.000000047 0.000000691 -0.000000042 28 6 0.000000063 -0.000000692 -0.000000402 29 6 -0.000000205 0.000001052 0.000000102 30 6 -0.000000059 0.000000444 -0.000000126 31 6 -0.000000026 0.000000941 0.000000123 32 1 0.000000086 -0.000000760 -0.000001293 33 1 0.000000027 -0.000000771 0.000000856 34 1 0.000000109 -0.000001405 0.000000439 35 1 -0.000000070 0.000001178 -0.000001453 36 1 -0.000000046 0.000000925 -0.000001761 37 1 -0.000000023 0.000000384 -0.000002399 38 1 -0.000000077 0.000000930 0.000000953 39 1 -0.000000142 0.000001803 0.000000235 40 1 0.000000041 -0.000000775 -0.000000494 41 1 -0.000000169 0.000002191 0.000000117 42 1 0.000000109 -0.000001567 0.000001739 43 1 0.000000158 -0.000002258 -0.000001010 44 1 -0.000000082 0.000000836 0.000003311 45 1 0.000000135 -0.000001619 -0.000001045 46 1 -0.000000034 0.000001032 0.000000010 47 1 0.000000102 -0.000000955 -0.000000627 48 1 -0.000000115 0.000001726 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000877 RMS 0.000000164 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 19 63 DE= 1.86D-11 DEPred=-1.28D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00039 0.00309 0.00400 0.00517 0.00613 Eigenvalues --- 0.00801 0.01068 0.01212 0.01510 0.01631 Eigenvalues --- 0.01811 0.01848 0.02035 0.02096 0.02115 Eigenvalues --- 0.02151 0.02164 0.02182 0.02202 0.02209 Eigenvalues --- 0.02213 0.02226 0.02238 0.02261 0.02274 Eigenvalues --- 0.02287 0.02299 0.02326 0.02481 0.02509 Eigenvalues --- 0.02572 0.02826 0.03334 0.03691 0.03905 Eigenvalues --- 0.04929 0.05135 0.05314 0.05587 0.05634 Eigenvalues --- 0.05700 0.05784 0.06488 0.06800 0.07015 Eigenvalues --- 0.08194 0.08203 0.08469 0.09383 0.12211 Eigenvalues --- 0.13258 0.15002 0.15176 0.15940 0.15985 Eigenvalues --- 0.15999 0.16003 0.16004 0.16005 0.16015 Eigenvalues --- 0.16031 0.16119 0.16149 0.16456 0.16996 Eigenvalues --- 0.17909 0.19235 0.21042 0.21941 0.22368 Eigenvalues --- 0.22752 0.22824 0.23504 0.23847 0.24181 Eigenvalues --- 0.24256 0.24556 0.24732 0.24989 0.25049 Eigenvalues --- 0.25373 0.25585 0.25952 0.26890 0.27705 Eigenvalues --- 0.28778 0.29353 0.30242 0.31317 0.31647 Eigenvalues --- 0.32603 0.32883 0.33269 0.34002 0.34520 Eigenvalues --- 0.34561 0.34692 0.34844 0.34970 0.35099 Eigenvalues --- 0.35469 0.35497 0.35510 0.35622 0.35660 Eigenvalues --- 0.35760 0.35883 0.35970 0.36111 0.36391 Eigenvalues --- 0.36805 0.40161 0.41417 0.42150 0.42616 Eigenvalues --- 0.43358 0.43539 0.44548 0.45923 0.46498 Eigenvalues --- 0.46583 0.46896 0.47346 0.47779 0.47802 Eigenvalues --- 0.48098 0.49604 0.50350 0.50698 0.52020 Eigenvalues --- 0.52924 0.53504 0.54531 0.55898 0.60927 Eigenvalues --- 0.63404 0.65309 1.28049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.93536210D-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: 0.12877 0.87123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 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A55 2.14085 0.00000 0.00000 -0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 0.00000 -0.00000 2.21338 A57 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A77 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 0.00000 0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 -0.00000 0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 0.00000 0.00000 3.12239 D5 -2.83085 -0.00000 -0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 0.00000 -0.00000 0.00000 0.00000 -0.74549 D7 1.36991 0.00000 -0.00000 0.00000 0.00000 1.36991 D8 3.03581 -0.00000 0.00000 -0.00000 -0.00000 3.03581 D9 0.01143 -0.00000 0.00000 -0.00000 0.00000 0.01143 D10 -1.03237 0.00000 0.00000 -0.00000 -0.00000 -1.03237 D11 1.05129 0.00000 0.00000 -0.00000 -0.00000 1.05129 D12 3.11690 0.00000 0.00000 -0.00000 -0.00000 3.11690 D13 1.96474 -0.00000 0.00000 -0.00000 -0.00000 1.96474 D14 -2.23478 -0.00000 0.00000 -0.00000 -0.00000 -2.23478 D15 -0.16917 0.00000 0.00000 -0.00000 -0.00000 -0.16917 D16 -0.01773 0.00000 -0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 0.00000 0.00000 0.00000 3.12858 D18 -3.02688 0.00000 -0.00000 0.00000 0.00000 -3.02688 D19 0.11943 0.00000 -0.00000 0.00000 0.00000 0.11943 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D21 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D22 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 -0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 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3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13167 0.00000 -0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 -0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 -0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.885459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716838 2.594902 2 9 0 -3.549016 -0.961887 1.776659 3 9 0 -6.994105 -0.947370 -1.385879 4 8 0 -0.814747 0.224941 -1.275967 5 7 0 -2.101917 2.015408 0.698693 6 7 0 1.550931 -1.060913 0.252293 7 7 0 -1.836215 2.723546 -0.423175 8 7 0 -3.642125 3.569120 0.631602 9 7 0 8.616260 1.014719 -1.665557 10 6 0 -1.510495 -0.227551 -0.142380 11 6 0 -0.881034 -1.589876 0.279223 12 6 0 -1.350838 0.812444 0.994253 13 6 0 -2.997670 -0.432030 -0.467445 14 6 0 -0.814492 -2.562915 -0.902285 15 6 0 0.484315 -1.420820 0.894337 16 6 0 -3.942819 -0.785184 0.493550 17 6 0 -3.470369 -0.263534 -1.768788 18 6 0 2.651579 -0.990960 1.079626 19 6 0 -5.287139 -0.963914 0.218975 20 6 0 -4.810632 -0.433415 -2.097507 21 6 0 -3.185570 2.525979 1.302946 22 6 0 2.407051 -1.309653 2.386699 23 6 0 -5.697938 -0.780536 -1.092154 24 6 0 3.945302 -0.575424 0.504095 25 6 0 -2.786483 3.642794 -0.416289 26 6 0 5.143796 -0.717377 1.213513 27 6 0 3.978009 -0.023371 -0.781861 28 6 0 6.346656 -0.308218 0.660807 29 6 0 5.176114 0.387205 -1.344903 30 6 0 6.366451 0.247961 -0.623233 31 6 0 7.610802 0.671949 -1.200517 32 1 0 -1.537706 -2.008199 1.047579 33 1 0 -0.294342 1.072328 1.085267 34 1 0 -1.710227 0.424358 1.946367 35 1 0 -0.148922 -2.172571 -1.672743 36 1 0 -1.807659 -2.710408 -1.333193 37 1 0 -0.435136 -3.531212 -0.567375 38 1 0 -0.997096 1.175225 -1.371429 39 1 0 -2.754324 0.001195 -2.537039 40 1 0 -5.985199 -1.234281 1.000753 41 1 0 -5.166139 -0.300259 -3.111881 42 1 0 -3.593520 2.113610 2.214416 43 1 0 3.090658 -1.315257 3.222513 44 1 0 -2.856933 4.391238 -1.192059 45 1 0 5.146238 -1.162943 2.202310 46 1 0 3.049903 0.079736 -1.331651 47 1 0 7.271354 -0.422591 1.214907 48 1 0 5.194726 0.816567 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605393 4.266534 6.290537 0.000000 5 N 5.066714 3.481435 6.087446 2.960043 0.000000 6 N 2.560455 5.323811 8.701387 3.096035 4.796490 7 N 5.960369 4.621187 6.403613 2.830843 1.353013 8 N 7.148882 4.674382 5.975340 4.776653 2.188781 9 N 9.351760 12.796475 15.735676 9.472034 11.021360 10 C 3.851071 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123269 6.368281 2.390936 3.829436 12 C 3.658191 2.931279 6.372475 2.405504 1.448654 13 C 5.009059 2.370808 4.132866 2.418775 2.855206 14 C 3.924394 4.149416 6.405581 2.812789 5.018131 15 C 1.746808 4.154139 7.832644 3.017668 4.305175 16 C 5.227564 1.353762 3.587325 3.733146 3.357726 17 C 6.243754 3.614426 3.609843 2.744778 3.626940 18 C 2.535818 6.239718 9.955894 4.363788 5.637293 19 C 6.533472 2.333978 2.342982 4.863180 4.387725 20 C 7.389969 4.108542 2.353320 4.132246 4.599196 21 C 5.931033 3.538602 5.813679 4.191225 1.341681 22 C 1.716823 5.997318 10.136336 5.113715 5.851169 23 C 7.488397 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611411 11.107698 5.144636 6.581727 25 C 7.093351 5.156895 6.301888 4.038379 2.088110 26 C 4.710918 8.714466 12.415248 6.526080 7.761025 27 C 4.967476 8.005183 11.027506 4.824553 6.581349 28 C 6.084588 9.979817 13.511970 7.437813 8.762366 29 C 6.286457 9.364405 12.243242 5.993455 7.732855 30 C 6.762837 10.273252 13.435583 7.210839 8.751263 31 C 8.194578 11.665099 14.695573 8.437736 9.987431 32 H 2.779036 2.381532 6.067896 3.302795 4.077924 33 H 3.339734 3.899866 7.421089 2.562092 2.075130 34 H 3.327035 2.309030 6.395691 3.350386 2.059503 35 H 4.385500 4.992471 6.959880 2.519686 5.193944 36 H 4.792734 3.969991 5.478165 3.099262 5.152522 37 H 3.834300 4.668209 7.096919 3.841210 5.928413 38 H 5.211147 4.581484 6.361582 0.972319 2.492376 39 H 6.448611 4.490774 4.494517 2.324290 3.866866 40 H 6.940283 2.571228 2.606956 5.834925 5.072633 41 H 8.342752 5.191402 2.596015 4.751950 5.410383 42 H 5.805420 3.106814 5.822002 4.844732 2.128836 43 H 2.454235 6.804458 11.093920 6.153108 6.665271 44 H 8.042135 6.160211 6.756811 4.640645 3.128827 45 H 4.446118 8.707987 12.661338 7.039743 8.055962 46 H 4.891284 7.368331 10.096533 3.867778 5.866035 47 H 6.788082 10.848356 14.510093 8.485800 9.698893 48 H 7.106960 9.826722 12.352724 6.131589 7.994566 6 7 8 9 10 6 N 0.000000 7 N 5.123586 0.000000 8 N 6.967705 2.255851 0.000000 9 N 7.609552 10.663856 12.730668 0.000000 10 C 3.197278 2.982266 4.422398 10.315739 0.000000 11 C 2.488972 4.473403 5.861999 10.038162 1.558814 12 C 3.532737 2.428374 3.602884 10.317875 1.548875 13 C 4.647934 3.362826 4.199098 11.764861 1.535959 14 C 3.030559 5.405565 6.924607 10.115391 2.552607 15 C 1.295926 4.929145 6.480435 8.866422 2.545180 16 C 5.505954 4.193966 4.366857 12.869805 2.575183 17 C 5.471200 3.661117 4.525550 12.154472 2.547077 18 C 1.378694 6.016332 7.784970 6.865581 4.404424 19 C 6.838839 5.091031 4.839910 14.169367 3.864693 20 C 6.810639 4.649403 4.983345 13.511666 3.841329 21 C 6.033581 2.199837 1.321850 12.262916 3.532247 22 C 2.313115 6.493642 7.967140 7.770313 4.786894 23 C 7.377821 5.257283 5.110500 14.437728 4.329266 24 C 2.456037 6.720786 8.646534 5.390157 5.504967 25 C 6.433119 1.322148 1.354853 11.768178 4.084451 26 C 3.735056 7.952311 9.793114 4.831895 6.808669 27 C 2.834903 6.440451 8.542266 4.834452 5.529404 28 C 4.871593 8.793519 10.714959 3.509022 7.898509 29 C 4.217823 7.448544 9.580839 3.511581 6.821636 30 C 5.066451 8.570430 10.619619 2.595381 7.905922 31 C 6.468037 9.698424 11.763444 1.159612 9.226419 32 H 3.327087 4.964034 5.975626 10.936278 2.141834 33 H 2.941020 2.716484 4.200884 9.325727 2.162367 34 H 3.963719 3.304068 3.917954 10.955860 2.197212 35 H 2.798401 5.327319 7.104892 9.326698 2.824711 36 H 4.063832 5.509701 6.830678 11.074527 2.769643 37 H 3.273942 6.411381 7.882705 10.188193 3.500171 38 H 3.758887 2.000150 4.091337 9.619194 1.934404 39 H 5.238670 3.566867 4.853717 11.448882 2.708104 40 H 7.575190 5.908133 5.357139 15.012322 4.726863 41 H 7.550847 5.240318 5.595389 13.920329 4.710303 42 H 6.355541 3.227543 2.150854 12.858479 3.921035 43 H 3.355244 7.340099 8.712080 7.736556 5.803122 44 H 7.158307 2.101010 2.148986 11.969095 4.924218 45 H 4.091357 8.411457 10.104200 5.634152 7.119313 46 H 2.461072 5.629316 7.798294 5.654204 4.722924 47 H 5.835865 9.773909 11.635206 3.488798 8.888259 48 H 4.850072 7.532973 9.721013 3.493037 7.133062 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173010 3.085691 1.393390 3.859419 4.490455 17 C 3.557834 3.644795 1.394750 3.618241 4.906228 18 C 3.671335 4.390773 5.883863 4.290997 2.217237 19 C 4.450754 4.387593 2.448620 4.880431 5.828770 20 C 4.735820 4.804302 2.438019 4.683211 6.161377 21 C 4.826919 2.529375 3.452449 6.031741 5.404835 22 C 3.915544 4.534747 6.174736 4.771416 2.436475 23 C 5.073289 5.078184 2.793414 5.202016 6.525057 24 C 4.936922 5.496865 7.012084 5.346369 3.584050 25 C 5.612068 3.472980 4.080614 6.529608 6.168959 26 C 6.158956 6.675979 8.318084 6.586639 4.723079 27 C 5.214417 5.678889 6.994710 5.425113 4.119272 28 C 7.350358 7.785787 9.413008 7.668700 5.971555 29 C 6.575384 6.946479 8.261466 6.692270 5.504192 30 C 7.531143 7.905153 9.390071 7.716530 6.299791 31 C 8.911609 9.227553 10.690924 9.029887 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618884 34 H 2.743003 1.089171 2.866600 4.223856 3.054090 35 H 2.164646 4.179447 3.549309 1.090393 2.748821 36 H 2.171201 4.246902 2.712315 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222407 2.419337 2.720800 3.771888 3.750697 39 H 3.737921 3.885604 2.128409 3.606942 4.928007 40 H 5.167160 5.066205 3.424111 5.667719 6.473078 41 H 5.614697 5.714453 3.422377 5.379476 7.016629 42 H 4.981803 2.865564 3.745357 6.269507 5.555497 43 H 4.951032 5.405474 7.173815 5.815566 3.496365 44 H 6.468583 4.456012 4.879425 7.253674 7.021183 45 H 6.341020 6.897358 8.601457 6.865036 4.848795 46 H 4.564514 5.031223 6.130408 4.701224 3.713345 47 H 8.288516 8.712990 10.405924 8.628116 6.867541 48 H 7.040399 7.345951 8.495973 7.042670 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791233 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491754 4.159091 6.818434 4.215559 4.791859 22 C 6.646799 7.273685 1.367406 8.001195 8.542297 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890917 7.762438 1.475678 9.245009 9.135364 25 C 4.666038 4.190030 7.299449 5.280019 4.851716 26 C 9.115346 9.127099 2.510762 10.481140 10.494481 27 C 8.058943 7.517316 2.482092 9.366390 8.896026 28 C 10.301883 10.113304 3.780892 11.660632 11.493870 29 C 9.375998 8.681290 3.761776 10.665406 10.048628 30 C 10.420924 9.916498 4.270238 11.746664 11.294465 31 C 11.767721 11.135098 5.705981 13.078528 12.502738 32 H 2.754503 3.835488 4.311137 3.979367 4.804535 33 H 4.136649 4.474070 3.596615 5.461206 5.726621 34 H 2.925429 4.168173 4.666874 4.207788 5.167320 35 H 4.583811 3.832187 4.100553 5.607203 4.993659 36 H 3.406228 2.990241 5.353783 4.191211 3.845350 37 H 4.579310 4.618848 4.323574 5.545386 5.575179 38 H 3.999830 2.888771 4.900291 5.050720 4.202139 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389159 4.640247 7.065930 4.039961 5.153774 43 H 7.562938 8.310613 2.211318 8.906861 9.566120 44 H 5.551196 4.730309 8.029465 6.047692 5.283375 45 H 9.255999 9.530186 2.741044 10.622080 10.870137 46 H 7.278572 6.543918 2.668203 8.543999 7.914409 47 H 11.243199 11.149545 4.656573 12.609547 12.527833 48 H 9.700025 8.750828 4.629251 10.935675 10.086057 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793906 8.835905 0.000000 24 C 7.817045 2.539588 9.776613 0.000000 25 C 2.088616 7.704302 5.338465 7.997337 0.000000 26 C 8.938999 3.035940 11.084371 1.399933 9.195471 27 C 7.884318 3.763270 9.710486 1.399827 7.702777 28 C 9.965358 4.416114 12.180649 2.421252 10.009239 29 C 9.027913 4.946907 10.939492 2.420815 8.652406 30 C 10.007029 5.211785 12.117226 2.794780 9.764422 31 C 11.236832 6.623737 13.388204 4.230547 10.841793 32 H 4.831090 4.224016 4.836646 5.693118 5.969596 33 H 3.243406 3.829502 6.113356 4.585568 3.882362 34 H 2.647157 4.489172 5.156182 5.921547 4.135070 35 H 6.336586 4.874083 5.750341 4.904301 6.507985 36 H 6.022260 5.793401 4.349341 6.405494 6.493226 37 H 6.910322 4.662606 5.961434 5.391935 7.551028 38 H 3.710287 5.646801 5.099109 5.568632 3.194228 39 H 4.615841 7.252676 3.371002 7.380107 4.214245 40 H 4.697744 8.506256 2.160709 9.964718 6.002138 41 H 5.603657 9.413101 2.143075 9.806598 5.336352 42 H 1.080393 6.910519 4.872173 8.184738 3.148067 43 H 7.604662 1.079786 9.805188 2.944074 8.506701 44 H 3.132450 8.545009 5.901571 8.591569 1.080254 45 H 9.156201 2.749303 11.340012 2.161333 9.637439 46 H 7.197661 4.021167 8.793301 2.144979 6.899034 47 H 10.865039 5.081478 13.177754 3.404590 10.970335 48 H 9.296449 5.885195 11.079642 3.404221 8.682666 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140807 8.074819 7.519129 8.387941 33 H 5.726503 4.789542 6.796244 6.025032 6.925657 34 H 6.987007 6.324533 8.191624 7.632531 8.477422 35 H 6.201688 4.737541 7.149392 5.917426 7.029262 36 H 7.666852 6.402976 8.731519 7.639924 8.721930 37 H 6.497208 5.641525 7.608471 6.888009 7.781186 38 H 6.926357 5.151300 7.762814 6.223359 7.459319 39 H 8.772872 6.957411 9.651414 8.028825 9.322665 40 H 11.143024 10.193603 12.371249 11.519818 12.545821 41 H 11.188288 9.440398 12.115185 10.514609 11.810781 42 H 9.238885 8.418576 10.348239 9.620587 10.523019 43 H 2.934096 4.300160 4.263566 5.301773 5.288122 44 H 9.792670 8.146991 10.498764 8.976941 10.127246 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238715 3.322201 0.000000 34 H 9.841025 2.599022 1.779351 0.000000 35 H 8.278140 3.058740 4.261119 4.720134 0.000000 36 H 10.008265 2.496808 4.737951 4.537815 1.776506 37 H 9.099700 2.478570 4.893223 4.857086 1.774729 38 H 8.624292 4.034606 2.557305 3.475647 3.466688 39 H 10.472442 4.285710 4.507765 4.622784 3.501483 40 H 13.904336 4.514569 6.141127 4.681950 6.487688 41 H 12.955645 5.777863 6.575292 6.168814 5.545191 42 H 11.801567 4.751546 3.639206 2.544055 6.733989 43 H 6.629019 5.160645 4.661182 5.263394 5.932402 44 H 11.108855 6.907179 4.771608 5.186597 7.116738 45 H 4.584772 6.835419 5.986997 7.042453 6.638832 46 H 4.601056 5.573720 4.243902 5.789905 3.927048 47 H 2.673484 8.952189 7.713064 9.051031 8.152389 48 H 2.675298 8.048726 6.475269 8.136760 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807583 0.000000 39 H 3.114195 4.662200 2.413471 0.000000 40 H 5.007803 6.207908 6.026121 4.947820 0.000000 41 H 4.500215 6.268649 4.752594 2.497633 4.296163 42 H 6.248679 7.041149 4.525513 5.267151 4.289695 43 H 6.833332 5.630713 6.634497 8.310795 9.344194 44 H 7.180130 8.307860 3.719395 4.592601 6.800069 45 H 7.953057 6.665702 7.481924 9.286308 11.196326 46 H 5.601858 5.076274 4.192836 5.928590 9.423365 47 H 9.703371 8.498826 8.809621 10.713119 13.283106 48 H 7.904873 7.330855 6.277405 7.993182 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055522 0.000000 43 H 10.456074 7.579685 0.000000 44 H 5.570305 4.163438 9.350207 0.000000 45 H 11.633141 9.333773 2.299874 10.316075 0.000000 46 H 8.415281 7.800404 4.763201 7.314317 4.292755 47 H 13.169180 11.201644 4.722876 11.469465 2.457480 48 H 10.449417 9.982992 6.317877 8.884014 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6405985510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984275973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000118 -0.000001890 -0.000001225 2 9 0.000000073 -0.000001247 -0.000000433 3 9 -0.000000108 0.000000963 -0.000000241 4 8 -0.000000092 0.000000881 0.000000272 5 7 -0.000000051 -0.000000398 0.000001518 6 7 0.000000154 -0.000000100 -0.000000732 7 7 -0.000000198 0.000000091 0.000002254 8 7 -0.000000112 -0.000000337 0.000002887 9 7 -0.000000096 0.000001259 0.000000353 10 6 -0.000000055 0.000000088 0.000000014 11 6 0.000000009 -0.000000170 -0.000000991 12 6 0.000000021 -0.000000625 0.000000733 13 6 -0.000000107 0.000000271 -0.000000136 14 6 -0.000000047 0.000000604 -0.000001698 15 6 -0.000000133 -0.000000735 -0.000000894 16 6 0.000000153 -0.000000339 -0.000000368 17 6 -0.000000014 0.000001178 0.000000163 18 6 0.000000285 -0.000000740 -0.000000698 19 6 0.000000018 -0.000000148 -0.000000272 20 6 -0.000000029 0.000001446 -0.000000030 21 6 0.000000347 -0.000001158 0.000002048 22 6 0.000000140 -0.000001701 -0.000001149 23 6 -0.000000097 0.000000739 -0.000000205 24 6 -0.000000084 -0.000000374 -0.000000596 25 6 0.000000160 0.000000258 0.000002611 26 6 -0.000000107 -0.000000864 -0.000000736 27 6 -0.000000015 0.000000449 -0.000000029 28 6 0.000000049 -0.000000491 -0.000000303 29 6 -0.000000267 0.000000926 0.000000022 30 6 -0.000000098 0.000000457 -0.000000087 31 6 0.000000137 0.000000860 0.000000077 32 1 0.000000083 -0.000000752 -0.000001289 33 1 0.000000029 -0.000000808 0.000000850 34 1 0.000000119 -0.000001387 0.000000418 35 1 -0.000000071 0.000001166 -0.000001473 36 1 -0.000000044 0.000000926 -0.000001744 37 1 -0.000000014 0.000000378 -0.000002408 38 1 -0.000000057 0.000000925 0.000000940 39 1 -0.000000152 0.000001729 0.000000216 40 1 0.000000034 -0.000000717 -0.000000482 41 1 -0.000000170 0.000002152 0.000000107 42 1 0.000000103 -0.000001545 0.000001730 43 1 0.000000158 -0.000002291 -0.000001018 44 1 -0.000000106 0.000000862 0.000003295 45 1 0.000000143 -0.000001547 -0.000001015 46 1 -0.000000022 0.000000922 -0.000000037 47 1 0.000000110 -0.000000834 -0.000000583 48 1 -0.000000097 0.000001667 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000077 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 64 DE= 4.09D-12 DEPred=-1.89D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00124 0.00215 0.00348 0.00403 0.00600 Eigenvalues --- 0.00780 0.01035 0.01167 0.01442 0.01604 Eigenvalues --- 0.01756 0.01850 0.02017 0.02097 0.02111 Eigenvalues --- 0.02139 0.02153 0.02178 0.02198 0.02209 Eigenvalues --- 0.02210 0.02216 0.02236 0.02261 0.02271 Eigenvalues --- 0.02287 0.02300 0.02333 0.02375 0.02448 Eigenvalues --- 0.02533 0.02798 0.03221 0.03428 0.03821 Eigenvalues --- 0.04779 0.05089 0.05295 0.05449 0.05633 Eigenvalues --- 0.05698 0.05857 0.06132 0.06449 0.06719 Eigenvalues --- 0.08110 0.08166 0.08398 0.09275 0.10301 Eigenvalues --- 0.12529 0.14205 0.15103 0.15942 0.15994 Eigenvalues --- 0.15999 0.16003 0.16005 0.16011 0.16022 Eigenvalues --- 0.16051 0.16073 0.16148 0.16302 0.16989 Eigenvalues --- 0.17949 0.18623 0.20917 0.21286 0.22018 Eigenvalues --- 0.22595 0.22775 0.22974 0.24031 0.24089 Eigenvalues --- 0.24205 0.24520 0.24699 0.24985 0.25048 Eigenvalues --- 0.25306 0.25543 0.25930 0.26963 0.27246 Eigenvalues --- 0.28092 0.29400 0.29726 0.31285 0.31475 Eigenvalues --- 0.32273 0.32812 0.33018 0.34008 0.34518 Eigenvalues --- 0.34562 0.34694 0.34841 0.34957 0.34995 Eigenvalues --- 0.35470 0.35485 0.35502 0.35619 0.35629 Eigenvalues --- 0.35720 0.35834 0.35964 0.36082 0.36332 Eigenvalues --- 0.36829 0.39971 0.41301 0.42161 0.42480 Eigenvalues --- 0.42873 0.43445 0.44125 0.45728 0.46336 Eigenvalues --- 0.46566 0.46871 0.47395 0.47791 0.47856 Eigenvalues --- 0.48055 0.48673 0.50302 0.50378 0.51846 Eigenvalues --- 0.52999 0.53465 0.54826 0.55778 0.60924 Eigenvalues --- 0.63446 0.65051 1.28220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.25907035D-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: 0.83292 0.16708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 -0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 -0.00000 -0.00000 -0.00000 2.89516 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90908 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05703 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.11194 -0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 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-0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000033 0.000004 NO Predicted change in Energy=-2.163889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752254 -1.716874 2.594888 2 9 0 -3.549005 -0.961831 1.776673 3 9 0 -6.994114 -0.947363 -1.385843 4 8 0 -0.814752 0.224925 -1.275993 5 7 0 -2.101895 2.015410 0.698672 6 7 0 1.550927 -1.060918 0.252288 7 7 0 -1.836223 2.723531 -0.423213 8 7 0 -3.642099 3.569127 0.631605 9 7 0 8.616252 1.014772 -1.665518 10 6 0 -1.510492 -0.227555 -0.142396 11 6 0 -0.881038 -1.589883 0.279211 12 6 0 -1.350812 0.812447 0.994227 13 6 0 -2.997671 -0.432028 -0.467445 14 6 0 -0.814500 -2.562925 -0.902295 15 6 0 0.484311 -1.420834 0.894327 16 6 0 -3.942816 -0.785154 0.493563 17 6 0 -3.470376 -0.263561 -1.768789 18 6 0 2.651574 -0.990977 1.079623 19 6 0 -5.287139 -0.963880 0.219001 20 6 0 -4.810642 -0.433441 -2.097496 21 6 0 -3.185528 2.525993 1.302950 22 6 0 2.407045 -1.309687 2.386691 23 6 0 -5.697945 -0.780532 -1.092130 24 6 0 3.945297 -0.575429 0.504100 25 6 0 -2.786488 3.642784 -0.416312 26 6 0 5.143792 -0.717403 1.213511 27 6 0 3.978002 -0.023340 -0.781840 28 6 0 6.346652 -0.308230 0.660813 29 6 0 5.176105 0.387251 -1.344874 30 6 0 6.366444 0.247984 -0.623211 31 6 0 7.610795 0.671988 -1.200485 32 1 0 -1.537714 -2.008200 1.047567 33 1 0 -0.294314 1.072328 1.085219 34 1 0 -1.710185 0.424369 1.946351 35 1 0 -0.148933 -2.172582 -1.672756 36 1 0 -1.807669 -2.710419 -1.333200 37 1 0 -0.435142 -3.531221 -0.567385 38 1 0 -0.997111 1.175205 -1.371468 39 1 0 -2.754335 0.001144 -2.537052 40 1 0 -5.985196 -1.234223 1.000790 41 1 0 -5.166154 -0.300308 -3.111872 42 1 0 -3.593453 2.113636 2.214437 43 1 0 3.090651 -1.315301 3.222507 44 1 0 -2.856958 4.391217 -1.192089 45 1 0 5.146235 -1.162998 2.202295 46 1 0 3.049894 0.079784 -1.331625 47 1 0 7.271351 -0.422621 1.214908 48 1 0 5.194715 0.816640 -2.340160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443017 0.000000 3 F 8.743260 4.676590 0.000000 4 O 4.605411 4.266532 6.290536 0.000000 5 N 5.066729 3.481405 6.087450 2.960046 0.000000 6 N 2.560455 5.323803 8.701385 3.096042 4.796474 7 N 5.960398 4.621149 6.403589 2.830842 1.353012 8 N 7.148889 4.674337 5.975348 4.776663 2.188781 9 N 9.351760 12.796450 15.735684 9.472035 11.021313 10 C 3.851080 2.894396 5.668721 1.404931 2.467397 11 C 2.836571 3.123282 6.368276 2.390937 3.829435 12 C 3.658205 2.931269 6.372482 2.405502 1.448654 13 C 5.009057 2.370807 4.132867 2.418774 2.855205 14 C 3.924386 4.149445 6.405583 2.812784 5.018130 15 C 1.746809 4.154137 7.832637 3.017677 4.305173 16 C 5.227557 1.353762 3.587325 3.733145 3.357710 17 C 6.243749 3.614425 3.609843 2.744777 3.626957 18 C 2.535818 6.239705 9.955889 4.363801 5.637282 19 C 6.533460 2.333978 2.342982 4.863179 4.387715 20 C 7.389958 4.108541 2.353320 4.132245 4.599211 21 C 5.931033 3.538566 5.813703 4.191234 1.341681 22 C 1.716823 5.997304 10.136325 5.113733 5.851172 23 C 7.488384 3.588989 1.339461 4.989019 4.894470 24 C 3.983694 7.611393 11.107697 5.144644 6.581704 25 C 7.093374 5.156849 6.301870 4.038385 2.088110 26 C 4.710919 8.714449 12.415245 6.526091 7.761012 27 C 4.967474 8.005160 11.027510 4.824553 6.581303 28 C 6.084588 9.979798 13.511970 7.437821 8.762344 29 C 6.286456 9.364381 12.243248 5.993452 7.732804 30 C 6.762837 10.273229 13.435587 7.210842 8.751224 31 C 8.194578 11.665075 14.695579 8.437738 9.987388 32 H 2.779034 2.381549 6.067880 3.302794 4.077924 33 H 3.339769 3.899863 7.421093 2.562083 2.075131 34 H 3.327030 2.309027 6.395708 3.350385 2.059502 35 H 4.385498 4.992491 6.959885 2.519678 5.193940 36 H 4.792725 3.970028 5.478171 3.099258 5.152527 37 H 3.834284 4.668245 7.096923 3.841205 5.928413 38 H 5.211179 4.581471 6.361568 0.972319 2.492382 39 H 6.448609 4.490774 4.494517 2.324291 3.866892 40 H 6.940269 2.571228 2.606957 5.834924 5.072615 41 H 8.342741 5.191402 2.596015 4.751949 5.410405 42 H 5.805404 3.106785 5.822048 4.844740 2.128835 43 H 2.454235 6.804441 11.093907 6.153127 6.665277 44 H 8.042163 6.160163 6.756778 4.640650 3.128827 45 H 4.446120 8.707975 12.661332 7.039758 8.055964 46 H 4.891281 7.368307 10.096537 3.867770 5.865976 47 H 6.788083 10.848338 14.510092 8.485810 9.698878 48 H 7.106958 9.826694 12.352732 6.131581 7.994502 6 7 8 9 10 6 N 0.000000 7 N 5.123587 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609553 10.663837 12.730620 0.000000 10 C 3.197273 2.982259 4.422400 10.315727 0.000000 11 C 2.488973 4.473401 5.861998 10.038164 1.558814 12 C 3.532713 2.428375 3.602884 10.317827 1.548875 13 C 4.647931 3.362807 4.199100 11.764855 1.535958 14 C 3.030566 5.405558 6.924610 10.115409 2.552607 15 C 1.295926 4.929153 6.480431 8.866423 2.545181 16 C 5.505949 4.193934 4.366834 12.869793 2.575182 17 C 5.471199 3.661113 4.525580 12.154480 2.547076 18 C 1.378694 6.016345 7.784959 6.865582 4.404422 19 C 6.838836 5.090998 4.839892 14.169360 3.864693 20 C 6.810637 4.649394 4.983376 13.511677 3.841328 21 C 6.033559 2.199837 1.321850 12.262855 3.532252 22 C 2.313115 6.493669 7.967138 7.770313 4.786897 23 C 7.377819 5.257261 5.110508 14.437733 4.329265 24 C 2.456036 6.720790 8.646512 5.390158 5.504961 25 C 6.433118 1.322148 1.354853 11.768154 4.084448 26 C 3.735054 7.952327 9.793102 4.831895 6.808666 27 C 2.834904 6.440429 8.542223 4.834453 5.529390 28 C 4.871592 8.793528 10.714938 3.509022 7.898504 29 C 4.217823 7.448517 9.580790 3.511582 6.821621 30 C 5.066451 8.570419 10.619580 2.595381 7.905912 31 C 6.468038 9.698409 11.763401 1.159612 9.226408 32 H 3.327088 4.964028 5.975620 10.936280 2.141833 33 H 2.940991 2.716491 4.200885 9.325667 2.162365 34 H 3.963682 3.304068 3.917952 10.955797 2.197214 35 H 2.798413 5.327310 7.104893 9.326722 2.824708 36 H 4.063840 5.509692 6.830687 11.074548 2.769646 37 H 3.273947 6.411375 7.882708 10.188213 3.500171 38 H 3.758900 2.000152 4.091347 9.619198 1.934403 39 H 5.238671 3.566880 4.853763 11.448898 2.708104 40 H 7.575186 5.908094 5.357104 15.012310 4.726863 41 H 7.550846 5.240318 5.595435 13.920349 4.710302 42 H 6.355507 3.227542 2.150855 12.858400 3.921042 43 H 3.355243 7.340131 8.712080 7.736556 5.803127 44 H 7.158314 2.101011 2.148986 11.969088 4.924214 45 H 4.091355 8.411488 10.104202 5.634152 7.119315 46 H 2.461073 5.629276 7.798240 5.654205 4.722905 47 H 5.835864 9.773925 11.635191 3.488797 8.888255 48 H 4.850073 7.532929 9.720949 3.493038 7.133043 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525521 2.529297 0.000000 14 C 1.532055 3.908652 3.081566 0.000000 15 C 1.507025 2.892266 3.867345 2.493818 0.000000 16 C 3.173014 3.085689 1.393389 3.859437 4.490451 17 C 3.557822 3.644805 1.394750 3.618227 4.906222 18 C 3.671335 4.390754 5.883860 4.291001 2.217238 19 C 4.450756 4.387594 2.448620 4.880446 5.828765 20 C 4.735808 4.804312 2.438019 4.683200 6.161370 21 C 4.826919 2.529374 3.452460 6.031747 5.404825 22 C 3.915543 4.534744 6.174733 4.771413 2.436475 23 C 5.073284 5.078191 2.793415 5.202019 6.525050 24 C 4.936922 5.496835 7.012079 5.346377 3.584050 25 C 5.612066 3.472980 4.080601 6.529604 6.168965 26 C 6.158955 6.675958 8.318081 6.586640 4.723078 27 C 5.214418 5.678839 6.994703 5.425133 4.119272 28 C 7.350358 7.785759 9.413005 7.668706 5.971554 29 C 6.575385 6.946426 8.261459 6.692291 5.504192 30 C 7.531144 7.905110 9.390065 7.716544 6.299791 31 C 8.911610 9.227508 10.690919 9.029904 7.717184 32 H 1.093884 2.827335 2.628888 2.152375 2.111176 33 H 2.842756 1.091791 3.461501 4.175628 2.618884 34 H 2.743001 1.089170 2.866609 4.223856 3.054070 35 H 2.164646 4.179439 3.549311 1.090393 2.748825 36 H 2.171201 4.246907 2.712324 1.092620 3.446458 37 H 2.164334 4.705798 4.022628 1.092554 2.726853 38 H 3.222410 2.419341 2.720789 3.771881 3.750715 39 H 3.737906 3.885617 2.128409 3.606916 4.928003 40 H 5.167165 5.066203 3.424111 5.667740 6.473073 41 H 5.614682 5.714465 3.422377 5.379457 7.016620 42 H 4.981801 2.865561 3.745378 6.269515 5.555477 43 H 4.951031 5.405473 7.173812 5.815562 3.496365 44 H 6.468581 4.456013 4.879406 7.253669 7.021193 45 H 6.341018 6.897350 8.601455 6.865030 4.848794 46 H 4.564516 5.031162 6.130399 4.701252 3.713345 47 H 8.288515 8.712967 10.405922 8.628119 6.867541 48 H 7.040400 7.345889 8.495965 7.042697 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623580 6.791234 0.000000 19 C 1.383666 2.782515 7.985272 0.000000 20 C 2.755070 1.390404 8.129551 2.423753 0.000000 21 C 3.491745 4.159126 6.818410 4.215558 4.791898 22 C 6.646789 7.273683 1.367406 8.001183 8.542292 23 C 2.365358 2.384783 8.629905 1.386161 1.385113 24 C 7.890907 7.762440 1.475678 9.245001 9.135367 25 C 4.666004 4.190039 7.299457 5.279984 4.851721 26 C 9.115337 9.127101 2.510761 10.481132 10.494483 27 C 8.058931 7.517320 2.482091 9.366383 8.896032 28 C 10.301873 10.113308 3.780892 11.660625 11.493875 29 C 9.375985 8.681295 3.761775 10.665399 10.048636 30 C 10.420912 9.916504 4.270237 11.746657 11.294473 31 C 11.767710 11.135105 5.705981 13.078521 12.502748 32 H 2.754501 3.835467 4.311137 3.979361 4.804513 33 H 4.136649 4.474073 3.596598 5.461207 5.726625 34 H 2.925437 4.168188 4.666836 4.207800 5.167338 35 H 4.583824 3.832175 4.100563 5.607216 4.993651 36 H 3.406253 2.990225 5.353788 4.191233 3.845338 37 H 4.579331 4.618833 4.323574 5.545405 5.575166 38 H 3.999816 2.888763 4.900316 5.050705 4.202128 39 H 3.348937 1.083057 6.579399 3.865515 2.147201 40 H 2.151803 3.864852 8.640554 1.082387 3.408843 41 H 3.838071 2.163535 8.897332 3.398482 1.083084 42 H 3.389166 4.640292 7.065889 4.039981 5.153826 43 H 7.562926 8.310612 2.211318 8.906846 9.566115 44 H 5.551156 4.730309 8.029484 6.047647 5.283368 45 H 9.255992 9.530188 2.741043 10.622072 10.870136 46 H 7.278558 6.543921 2.668202 8.543991 7.914416 47 H 11.243189 11.149549 4.656573 12.609539 12.527837 48 H 9.700011 8.750834 4.629251 10.935668 10.086068 21 22 23 24 25 21 C 0.000000 22 C 6.867591 0.000000 23 C 4.793929 8.835896 0.000000 24 C 7.817010 2.539587 9.776611 0.000000 25 C 2.088616 7.704322 5.338448 7.997336 0.000000 26 C 8.938971 3.035941 11.084368 1.399933 9.195482 27 C 7.884263 3.763268 9.710487 1.399826 7.702752 28 C 9.965321 4.416115 12.180648 2.421252 10.009243 29 C 9.027851 4.946905 10.939495 2.420815 8.652376 30 C 10.006977 5.211784 12.117228 2.794780 9.764406 31 C 11.236775 6.623737 13.388208 4.230548 10.841773 32 H 4.831089 4.224014 4.836630 5.693118 5.969589 33 H 3.243404 3.829513 6.113359 4.585532 3.882366 34 H 2.647154 4.489146 5.156198 5.921499 4.135069 35 H 6.336588 4.874086 5.750345 4.904316 6.507982 36 H 6.022275 5.793397 4.349348 6.405503 6.493224 37 H 6.910327 4.662596 5.961438 5.391941 7.551026 38 H 3.710298 5.646834 5.099095 5.568651 3.194235 39 H 4.615886 7.252680 3.371002 7.380115 4.214275 40 H 4.697730 8.506240 2.160709 9.964707 6.002092 41 H 5.603705 9.413096 2.143075 9.806604 5.336369 42 H 1.080393 6.910484 4.872215 8.184685 3.148067 43 H 7.604648 1.079786 9.805176 2.944073 8.506725 44 H 3.132450 8.545040 5.901541 8.591583 1.080254 45 H 9.156187 2.749306 11.340007 2.161332 9.637465 46 H 7.197597 4.021164 8.793303 2.144979 6.898993 47 H 10.865008 5.081480 13.177752 3.404590 10.970347 48 H 9.296376 5.885193 11.079647 3.404221 8.682619 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720738 3.722356 2.454245 2.455532 1.435770 32 H 6.807071 6.140807 8.074819 7.519130 8.387942 33 H 5.726482 4.789476 6.796211 6.024962 6.925603 34 H 6.986967 6.324471 8.191577 7.632465 8.477364 35 H 6.201695 4.737569 7.149404 5.917455 7.029283 36 H 7.666854 6.402997 8.731526 7.639947 8.721947 37 H 6.497205 5.641547 7.608473 6.888033 7.781201 38 H 6.926383 5.151303 7.762835 6.223357 7.459328 39 H 8.772881 6.957422 9.651425 8.028838 9.322678 40 H 11.143013 10.193592 12.371237 11.519807 12.545809 41 H 11.188293 9.440410 12.115194 10.514625 11.810795 42 H 9.238836 8.418507 10.348182 9.620512 10.522949 43 H 2.934099 4.300157 4.263567 5.301770 5.288121 44 H 9.792697 8.146980 10.498785 8.976925 10.127248 45 H 1.084553 3.401272 2.132556 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147884 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148097 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238657 3.322215 0.000000 34 H 9.840963 2.599030 1.779351 0.000000 35 H 8.278164 3.058740 4.261104 4.720127 0.000000 36 H 10.008284 2.496805 4.737950 4.537825 1.776506 37 H 9.099719 2.478573 4.893219 4.857087 1.774728 38 H 8.624298 4.034606 2.557307 3.475651 3.466679 39 H 10.472457 4.285688 4.507770 4.622799 3.501459 40 H 13.904324 4.514568 6.141127 4.681958 6.487706 41 H 12.955662 5.777837 6.575297 6.168833 5.545176 42 H 11.801492 4.751545 3.639199 2.544050 6.733992 43 H 6.629018 5.160643 4.661198 5.263369 5.932405 44 H 11.108851 6.907171 4.771614 5.186596 7.116734 45 H 4.584773 6.835418 5.986996 7.042424 6.638831 46 H 4.601057 5.573721 4.243819 5.789837 3.927087 47 H 2.673484 8.952189 7.713039 9.050988 8.152397 48 H 2.675299 8.048728 6.475186 8.136688 6.159176 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807578 0.000000 39 H 3.114163 4.662172 2.413471 0.000000 40 H 5.007833 6.207936 6.026105 4.947820 0.000000 41 H 4.500192 6.268627 4.752585 2.497632 4.296163 42 H 6.248701 7.041156 4.525523 5.267200 4.289701 43 H 6.833327 5.630701 6.634533 8.310801 9.344174 44 H 7.180122 8.307856 3.719400 4.592624 6.800013 45 H 7.953051 6.665687 7.481957 9.286315 11.196314 46 H 5.601888 5.076307 4.192825 5.928600 9.423355 47 H 9.703374 8.498823 8.809646 10.713130 13.283094 48 H 7.904903 7.330888 6.277392 7.993197 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055583 0.000000 43 H 10.456070 7.579648 0.000000 44 H 5.570311 4.163439 9.350244 0.000000 45 H 11.633141 9.333736 2.299882 10.316116 0.000000 46 H 8.415295 7.800331 4.763196 7.314289 4.292755 47 H 13.169188 11.201590 4.722879 11.469495 2.457480 48 H 10.449437 9.982908 6.317873 8.883980 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482008 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833011 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6415300462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5993590672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2438 950. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 -0.000000028 -0.000001890 -0.000001354 2 9 0.000000061 -0.000001241 -0.000000633 3 9 -0.000000015 0.000000926 -0.000000202 4 8 -0.000000049 0.000000667 -0.000000023 5 7 0.000000080 -0.000000963 0.000001829 6 7 0.000000059 -0.000000196 -0.000000679 7 7 0.000000384 0.000000576 0.000001916 8 7 0.000000283 -0.000000327 0.000002613 9 7 -0.000000079 0.000001187 0.000000336 10 6 0.000000181 0.000000139 0.000000284 11 6 -0.000000136 -0.000000041 -0.000000658 12 6 0.000000016 -0.000000619 0.000000512 13 6 -0.000000046 0.000000238 -0.000000400 14 6 0.000000050 0.000000314 -0.000002068 15 6 0.000000286 -0.000000630 -0.000000861 16 6 -0.000000289 -0.000000518 0.000000304 17 6 -0.000000351 0.000001310 -0.000000210 18 6 -0.000000517 -0.000000844 -0.000001023 19 6 0.000000265 -0.000000171 -0.000000313 20 6 -0.000000249 0.000001455 0.000000117 21 6 -0.000000043 -0.000001060 0.000001884 22 6 0.000000368 -0.000001714 -0.000000622 23 6 0.000000061 0.000000834 -0.000000376 24 6 0.000000165 -0.000000365 -0.000000386 25 6 -0.000000652 0.000000283 0.000003091 26 6 0.000000602 -0.000000789 -0.000000553 27 6 -0.000000053 0.000000765 -0.000000797 28 6 -0.000000199 -0.000000652 -0.000000072 29 6 -0.000000045 0.000000853 0.000000209 30 6 0.000000122 0.000000605 -0.000000387 31 6 -0.000000390 0.000000744 0.000000283 32 1 0.000000162 -0.000000704 -0.000001281 33 1 0.000000026 -0.000000756 0.000000896 34 1 0.000000031 -0.000001468 0.000000459 35 1 -0.000000077 0.000001172 -0.000001440 36 1 -0.000000026 0.000000959 -0.000001726 37 1 -0.000000117 0.000000435 -0.000002330 38 1 0.000000004 0.000001067 0.000001033 39 1 0.000000037 0.000001817 0.000000306 40 1 0.000000044 -0.000000788 -0.000000474 41 1 -0.000000187 0.000002178 0.000000078 42 1 0.000000004 -0.000001469 0.000001768 43 1 0.000000226 -0.000002254 -0.000001030 44 1 0.000000030 0.000000744 0.000003330 45 1 0.000000097 -0.000001538 -0.000001046 46 1 0.000000021 0.000000921 0.000000006 47 1 0.000000062 -0.000000871 -0.000000581 48 1 -0.000000181 0.000001680 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000000935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000115 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 19 65 DE= 5.46D-12 DEPred=-2.16D-11 R=-2.52D-01 Trust test=-2.52D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00107 0.00275 0.00322 0.00486 0.00600 Eigenvalues --- 0.00796 0.01057 0.01217 0.01497 0.01611 Eigenvalues --- 0.01744 0.01849 0.02018 0.02091 0.02103 Eigenvalues --- 0.02151 0.02163 0.02178 0.02196 0.02208 Eigenvalues --- 0.02210 0.02225 0.02232 0.02249 0.02276 Eigenvalues --- 0.02286 0.02295 0.02325 0.02352 0.02497 Eigenvalues --- 0.02542 0.02782 0.03082 0.03464 0.03794 Eigenvalues --- 0.04931 0.05147 0.05269 0.05558 0.05633 Eigenvalues --- 0.05687 0.05750 0.06388 0.06467 0.06878 Eigenvalues --- 0.08119 0.08150 0.08429 0.09316 0.12402 Eigenvalues --- 0.12697 0.14679 0.15114 0.15909 0.15966 Eigenvalues --- 0.15999 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16030 0.16112 0.16135 0.16364 0.16936 Eigenvalues --- 0.17846 0.19043 0.19919 0.21873 0.22101 Eigenvalues --- 0.22701 0.22752 0.23082 0.23829 0.24170 Eigenvalues --- 0.24182 0.24624 0.24690 0.24964 0.25004 Eigenvalues --- 0.25315 0.25622 0.25929 0.26774 0.27533 Eigenvalues --- 0.28420 0.29200 0.30059 0.31046 0.31514 Eigenvalues --- 0.32442 0.32778 0.32940 0.33906 0.34519 Eigenvalues --- 0.34551 0.34674 0.34838 0.34953 0.35103 Eigenvalues --- 0.35460 0.35493 0.35497 0.35608 0.35652 Eigenvalues --- 0.35734 0.35818 0.35942 0.36073 0.36334 Eigenvalues --- 0.36735 0.40066 0.41318 0.42206 0.42546 Eigenvalues --- 0.42919 0.43369 0.44225 0.45866 0.46405 Eigenvalues --- 0.46596 0.46758 0.47237 0.47789 0.47810 Eigenvalues --- 0.48074 0.49369 0.50310 0.50390 0.51734 Eigenvalues --- 0.53005 0.53451 0.54655 0.55712 0.60669 Eigenvalues --- 0.63372 0.65151 1.27880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.77259392D-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= 1.06961112D-03 Quartic linear search produced a step of -0.51157. Iteration 1 RMS(Cart)= 0.00005838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89516 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90908 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 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-0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.368094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752248 -1.716912 2.594877 2 9 0 -3.549004 -0.961842 1.776666 3 9 0 -6.994122 -0.947318 -1.385839 4 8 0 -0.814750 0.224913 -1.275999 5 7 0 -2.101879 2.015393 0.698683 6 7 0 1.550922 -1.060934 0.252283 7 7 0 -1.836200 2.723526 -0.423192 8 7 0 -3.642061 3.569136 0.631643 9 7 0 8.616228 1.014809 -1.665520 10 6 0 -1.510489 -0.227568 -0.142403 11 6 0 -0.881042 -1.589901 0.279197 12 6 0 -1.350805 0.812424 0.994228 13 6 0 -2.997671 -0.432029 -0.467451 14 6 0 -0.814498 -2.562937 -0.902315 15 6 0 0.484306 -1.420859 0.894318 16 6 0 -3.942817 -0.785152 0.493559 17 6 0 -3.470379 -0.263545 -1.768792 18 6 0 2.651567 -0.990991 1.079620 19 6 0 -5.287141 -0.963865 0.219000 20 6 0 -4.810648 -0.433408 -2.097496 21 6 0 -3.185502 2.525987 1.302972 22 6 0 2.407038 -1.309715 2.386685 23 6 0 -5.697951 -0.780500 -1.092130 24 6 0 3.945288 -0.575430 0.504099 25 6 0 -2.786452 3.642792 -0.416277 26 6 0 5.143772 -0.717297 1.213552 27 6 0 3.978002 -0.023438 -0.781884 28 6 0 6.346628 -0.308116 0.660855 29 6 0 5.176102 0.387160 -1.344918 30 6 0 6.366428 0.248000 -0.623214 31 6 0 7.610774 0.672015 -1.200488 32 1 0 -1.537722 -2.008220 1.047547 33 1 0 -0.294306 1.072298 1.085226 34 1 0 -1.710182 0.424337 1.946347 35 1 0 -0.148917 -2.172595 -1.672765 36 1 0 -1.807663 -2.710418 -1.333233 37 1 0 -0.435155 -3.531238 -0.567404 38 1 0 -0.997098 1.175197 -1.371464 39 1 0 -2.754336 0.001159 -2.537053 40 1 0 -5.985200 -1.234209 1.000787 41 1 0 -5.166163 -0.300263 -3.111869 42 1 0 -3.593430 2.113626 2.214456 43 1 0 3.090643 -1.315338 3.222502 44 1 0 -2.856912 4.391236 -1.192045 45 1 0 5.146210 -1.162810 2.202373 46 1 0 3.049903 0.079605 -1.331698 47 1 0 7.271318 -0.422422 1.214982 48 1 0 5.194719 0.816474 -2.340237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.743261 4.676589 0.000000 4 O 4.605415 4.266532 6.290534 0.000000 5 N 5.066725 3.481400 6.087440 2.960049 0.000000 6 N 2.560455 5.323797 8.701387 3.096038 4.796459 7 N 5.960394 4.621148 6.403588 2.830849 1.353012 8 N 7.148884 4.674345 5.975358 4.776674 2.188783 9 N 9.351763 12.796432 15.735667 9.472013 11.021273 10 C 3.851081 2.894396 5.668721 1.404931 2.467397 11 C 2.836572 3.123283 6.368281 2.390937 3.829434 12 C 3.658203 2.931263 6.372475 2.405505 1.448653 13 C 5.009059 2.370808 4.132865 2.418774 2.855204 14 C 3.924386 4.149455 6.405605 2.812783 5.018133 15 C 1.746809 4.154134 7.832640 3.017679 4.305166 16 C 5.227557 1.353762 3.587324 3.733145 3.357705 17 C 6.243754 3.614426 3.609842 2.744777 3.626953 18 C 2.535819 6.239696 9.955888 4.363796 5.637261 19 C 6.533460 2.333977 2.342981 4.863178 4.387707 20 C 7.389963 4.108542 2.353320 4.132245 4.599204 21 C 5.931028 3.538569 5.813702 4.191241 1.341682 22 C 1.716823 5.997298 10.136325 5.113732 5.851157 23 C 7.488387 3.588989 1.339460 4.989019 4.894462 24 C 3.983696 7.611383 11.107693 5.144634 6.581676 25 C 7.093369 5.156853 6.301876 4.038395 2.088110 26 C 4.710920 8.714428 12.415241 6.526072 7.760938 27 C 4.967479 8.005161 11.027503 4.824552 6.581327 28 C 6.084590 9.979776 13.511963 7.437799 8.762271 29 C 6.286460 9.364377 12.243237 5.993445 7.732817 30 C 6.762840 10.273215 13.435575 7.210824 8.751190 31 C 8.194580 11.665058 14.695563 8.437717 9.987350 32 H 2.779038 2.381549 6.067881 3.302792 4.077922 33 H 3.339763 3.899856 7.421088 2.562091 2.075130 34 H 3.327026 2.309015 6.395695 3.350385 2.059502 35 H 4.385488 4.992504 6.959919 2.519683 5.193946 36 H 4.792728 3.970046 5.478198 3.099245 5.152528 37 H 3.834283 4.668246 7.096938 3.841207 5.928412 38 H 5.211177 4.581472 6.361570 0.972319 2.492385 39 H 6.448613 4.490773 4.494518 2.324288 3.866889 40 H 6.940269 2.571229 2.606955 5.834924 5.072609 41 H 8.342747 5.191403 2.596015 4.751950 5.410398 42 H 5.805400 3.106789 5.822044 4.844747 2.128835 43 H 2.454234 6.804434 11.093905 6.153127 6.665262 44 H 8.042157 6.160169 6.756791 4.640659 3.128827 45 H 4.446120 8.707948 12.661333 7.039736 8.055858 46 H 4.891286 7.368318 10.096531 3.867785 5.866054 47 H 6.788084 10.848310 14.510085 8.485784 9.698780 48 H 7.106964 9.826697 12.352719 6.131579 7.994547 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967678 2.255851 0.000000 9 N 7.609549 10.663787 12.730562 0.000000 10 C 3.197267 2.982262 4.422410 10.315707 0.000000 11 C 2.488972 4.473403 5.862006 10.038157 1.558814 12 C 3.532701 2.428374 3.602886 10.317799 1.548875 13 C 4.647929 3.362812 4.199115 11.764837 1.535959 14 C 3.030565 5.405564 6.924627 10.115401 2.552610 15 C 1.295926 4.929149 6.480428 8.866420 2.545180 16 C 5.505946 4.193935 4.366847 12.869775 2.575183 17 C 5.471201 3.661117 4.525595 12.154462 2.547077 18 C 1.378694 6.016322 7.784933 6.865582 4.404414 19 C 6.838834 5.090998 4.839903 14.169342 3.864692 20 C 6.810641 4.649394 4.983388 13.511660 3.841329 21 C 6.033545 2.199837 1.321850 12.262808 3.532258 22 C 2.313114 6.493652 7.967118 7.770317 4.786894 23 C 7.377821 5.257261 5.110519 14.437716 4.329266 24 C 2.456036 6.720757 8.646476 5.390157 5.504950 25 C 6.433104 1.322149 1.354853 11.768094 4.084456 26 C 3.735063 7.952246 9.793007 4.831894 6.808645 27 C 2.834892 6.440452 8.542248 4.834451 5.529389 28 C 4.871597 8.793446 10.714842 3.509022 7.898481 29 C 4.217814 7.448528 9.580801 3.511581 6.821615 30 C 5.066449 8.570377 10.619532 2.595380 7.905895 31 C 6.468034 9.698361 11.763346 1.159612 9.226388 32 H 3.327089 4.964029 5.975627 10.936277 2.141832 33 H 2.940976 2.716490 4.200881 9.325638 2.162367 34 H 3.963671 3.304068 3.917954 10.955775 2.197211 35 H 2.798402 5.327322 7.104916 9.326702 2.824715 36 H 4.063835 5.509695 6.830707 11.074531 2.769644 37 H 3.273957 6.411381 7.882720 10.188226 3.500172 38 H 3.758888 2.000159 4.091358 9.619160 1.934402 39 H 5.238672 3.566884 4.853776 11.448877 2.708102 40 H 7.575184 5.908094 5.357116 15.012294 4.726864 41 H 7.550853 5.240318 5.595446 13.920333 4.710304 42 H 6.355495 3.227541 2.150854 12.858358 3.921048 43 H 3.355244 7.340115 8.712057 7.736565 5.803124 44 H 7.158299 2.101010 2.148987 11.969017 4.924221 45 H 4.091372 8.411376 10.104069 5.634150 7.119290 46 H 2.461050 5.629361 7.798328 5.654204 4.722918 47 H 5.835873 9.773816 11.635061 3.488797 8.888228 48 H 4.850059 7.532976 9.721002 3.493037 7.133044 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525524 2.529296 0.000000 14 C 1.532057 3.908652 3.081578 0.000000 15 C 1.507025 2.892260 3.867346 2.493817 0.000000 16 C 3.173017 3.085684 1.393390 3.859452 4.490451 17 C 3.557829 3.644802 1.394750 3.618244 4.906227 18 C 3.671335 4.390738 5.883856 4.291000 2.217238 19 C 4.450759 4.387588 2.448619 4.880463 5.828765 20 C 4.735816 4.804307 2.438019 4.683222 6.161376 21 C 4.826924 2.529375 3.452468 6.031758 5.404821 22 C 3.915544 4.534732 6.174731 4.771413 2.436475 23 C 5.073290 5.078185 2.793414 5.202040 6.525054 24 C 4.936921 5.496814 7.012072 5.346376 3.584050 25 C 5.612072 3.472980 4.080613 6.529618 6.168961 26 C 6.158965 6.675903 8.318068 6.586673 4.723085 27 C 5.214404 5.678858 6.994700 5.425090 4.119265 28 C 7.350364 7.785706 9.412989 7.668731 5.971559 29 C 6.575371 6.946436 8.261452 6.692253 5.504185 30 C 7.531139 7.905086 9.390052 7.716538 6.299790 31 C 8.911604 9.227481 10.690902 9.029896 7.717181 32 H 1.093884 2.827333 2.628887 2.152378 2.111178 33 H 2.842754 1.091790 3.461502 4.175626 2.618877 34 H 2.742995 1.089171 2.866603 4.223853 3.054062 35 H 2.164646 4.179441 3.549332 1.090393 2.748816 36 H 2.171201 4.246906 2.712334 1.092620 3.446457 37 H 2.164333 4.705795 4.022633 1.092554 2.726855 38 H 3.222409 2.419342 2.720792 3.771881 3.750711 39 H 3.737909 3.885614 2.128408 3.606928 4.928006 40 H 5.167169 5.066198 3.424111 5.667758 6.473074 41 H 5.614691 5.714461 3.422377 5.379481 7.016628 42 H 4.981806 2.865563 3.745385 6.269527 5.555473 43 H 4.951031 5.405463 7.173810 5.815560 3.496365 44 H 6.468587 4.456012 4.879420 7.253683 7.021189 45 H 6.341039 6.897272 8.601442 6.865091 4.848808 46 H 4.564489 5.031222 6.130404 4.701169 3.713331 47 H 8.288527 8.712897 10.405903 8.628161 6.867549 48 H 7.040379 7.345921 8.495960 7.042635 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623574 6.791233 0.000000 19 C 1.383665 2.782515 7.985267 0.000000 20 C 2.755072 1.390403 8.129552 2.423753 0.000000 21 C 3.491750 4.159132 6.818387 4.215561 4.791900 22 C 6.646785 7.273685 1.367406 8.001179 8.542294 23 C 2.365359 2.384783 8.629904 1.386162 1.385113 24 C 7.890899 7.762436 1.475679 9.244994 9.135364 25 C 4.666013 4.190051 7.299432 5.279992 4.851729 26 C 9.115322 9.127095 2.510763 10.481121 10.494480 27 C 8.058929 7.517315 2.482092 9.366379 8.896026 28 C 10.301856 10.113298 3.780894 11.660610 11.493868 29 C 9.375979 8.681285 3.761776 10.665391 10.048626 30 C 10.420899 9.916492 4.270238 11.746643 11.294462 31 C 11.767693 11.135089 5.705981 13.078504 12.502733 32 H 2.754502 3.835469 4.311140 3.979361 4.804516 33 H 4.136644 4.474074 3.596576 5.461201 5.726624 34 H 2.925426 4.168181 4.666822 4.207787 5.167328 35 H 4.583845 3.832206 4.100551 5.607241 4.993687 36 H 3.406274 2.990238 5.353785 4.191259 3.845360 37 H 4.579337 4.618846 4.323586 5.545413 5.575184 38 H 3.999818 2.888766 4.900299 5.050706 4.202130 39 H 3.348938 1.083057 6.579397 3.865515 2.147203 40 H 2.151804 3.864852 8.640550 1.082388 3.408843 41 H 3.838073 2.163536 8.897336 3.398483 1.083084 42 H 3.389170 4.640296 7.065868 4.039982 5.153827 43 H 7.562922 8.310613 2.211319 8.906842 9.566116 44 H 5.551166 4.730325 8.029456 6.047658 5.283382 45 H 9.255975 9.530185 2.741047 10.622060 10.870139 46 H 7.278565 6.543920 2.668201 8.543992 7.914411 47 H 11.243169 11.149538 4.656575 12.609522 12.527830 48 H 9.700008 8.750823 4.629251 10.935661 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867573 0.000000 23 C 4.793930 8.835896 0.000000 24 C 7.816978 2.539590 9.776607 0.000000 25 C 2.088614 7.704302 5.338456 7.997300 0.000000 26 C 8.938887 3.035937 11.084363 1.399934 9.195389 27 C 7.884287 3.763278 9.710481 1.399827 7.702776 28 C 9.965238 4.416114 12.180639 2.421253 10.009148 29 C 9.027864 4.946914 10.939485 2.420815 8.652386 30 C 10.006937 5.211789 12.117216 2.794780 9.764357 31 C 11.236731 6.623740 13.388192 4.230547 10.841717 32 H 4.831093 4.224018 4.836632 5.693120 5.969593 33 H 3.243400 3.829496 6.113356 4.585506 3.882363 34 H 2.647156 4.489136 5.156188 5.921482 4.135069 35 H 6.336603 4.874074 5.750378 4.904302 6.508002 36 H 6.022289 5.793398 4.349374 6.405498 6.493237 37 H 6.910333 4.662603 5.961453 5.391957 7.551037 38 H 3.710304 5.646823 5.099097 5.568627 3.194245 39 H 4.615891 7.252680 3.371003 7.380109 4.214287 40 H 4.697733 8.506237 2.160709 9.964701 6.002099 41 H 5.603707 9.413101 2.143075 9.806604 5.336378 42 H 1.080393 6.910467 4.872215 8.184657 3.148065 43 H 7.604629 1.079786 9.805176 2.944078 8.506704 44 H 3.132449 8.545017 5.901554 8.591542 1.080254 45 H 9.156067 2.749293 11.340005 2.161334 9.637337 46 H 7.197677 4.021176 8.793300 2.144979 6.899083 47 H 10.864895 5.081476 13.177743 3.404591 10.970219 48 H 9.296425 5.885205 11.079636 3.404221 8.682672 26 27 28 29 30 26 C 0.000000 27 C 2.412929 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386016 2.424183 0.000000 30 C 2.408401 2.409032 1.399460 1.398964 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435768 32 H 6.807085 6.140797 8.074829 7.519120 8.387942 33 H 5.726413 4.789504 6.796148 6.024979 6.925577 34 H 6.986917 6.324491 8.191530 7.632477 8.477345 35 H 6.201715 4.737510 7.149417 5.917402 7.029264 36 H 7.666883 6.402949 8.731546 7.639901 8.721934 37 H 6.497268 5.641508 7.608529 6.888002 7.781214 38 H 6.926336 5.151305 7.762786 6.223351 7.459295 39 H 8.772875 6.957413 9.651414 8.028824 9.322663 40 H 11.143001 10.193589 12.371224 11.519801 12.545798 41 H 11.188296 9.440404 12.115192 10.514614 11.810786 42 H 9.238757 8.418532 10.348104 9.620526 10.522914 43 H 2.934087 4.300176 4.263563 5.301788 5.288130 44 H 9.792597 8.147001 10.498680 8.976931 10.127190 45 H 1.084552 3.401274 2.132553 3.871249 3.385743 46 H 3.390817 1.083642 3.871561 2.148368 3.395533 47 H 2.147884 3.872026 1.084055 3.405648 2.155749 48 H 3.870977 2.148096 3.405605 1.084120 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238629 3.322212 0.000000 34 H 9.840942 2.599023 1.779350 0.000000 35 H 8.278143 3.058741 4.261101 4.720125 0.000000 36 H 10.008268 2.496811 4.737947 4.537824 1.776506 37 H 9.099731 2.478570 4.893217 4.857079 1.774730 38 H 8.624261 4.034604 2.557310 3.475651 3.466684 39 H 10.472438 4.285687 4.507770 4.622793 3.501487 40 H 13.904309 4.514569 6.141122 4.681948 6.487731 41 H 12.955649 5.777841 6.575297 6.168825 5.545215 42 H 11.801453 4.751550 3.639196 2.544052 6.734007 43 H 6.629027 5.160647 4.661183 5.263361 5.932392 44 H 11.108786 6.907175 4.771610 5.186596 7.116755 45 H 4.584771 6.835443 5.986897 7.042350 6.638880 46 H 4.601055 5.573699 4.243901 5.789890 3.926981 47 H 2.673484 8.952205 7.712956 9.050925 8.152427 48 H 2.675298 8.048710 6.475232 8.136721 6.159098 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969443 4.807580 0.000000 39 H 3.114165 4.662183 2.413472 0.000000 40 H 5.007860 6.207944 6.026107 4.947821 0.000000 41 H 4.500213 6.268648 4.752589 2.497635 4.296163 42 H 6.248717 7.041160 4.525529 5.267203 4.289703 43 H 6.833328 5.630706 6.634524 8.310801 9.344170 44 H 7.180136 8.307869 3.719410 4.592640 6.800024 45 H 7.953109 6.665790 7.481899 9.286313 11.196302 46 H 5.601801 5.076215 4.192865 5.928594 9.423358 47 H 9.703412 8.498903 8.809585 10.713119 13.283077 48 H 7.904832 7.330826 6.277403 7.993181 11.847291 41 42 43 44 45 41 H 0.000000 42 H 6.055583 0.000000 43 H 10.456074 7.579630 0.000000 44 H 5.570326 4.163438 9.350220 0.000000 45 H 11.633151 9.333621 2.299844 10.315980 0.000000 46 H 8.415287 7.800405 4.763219 7.314378 4.292756 47 H 13.169188 11.201484 4.722867 11.469355 2.457478 48 H 10.449421 9.982955 6.317896 8.884032 4.955322 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482007 4.299617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629034 0.0598305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6420488574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5998779135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000002 0.000001 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3030 1920. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000260 -0.000001752 -0.000001571 2 9 0.000000103 -0.000001475 -0.000000217 3 9 -0.000000865 0.000000898 -0.000000477 4 8 0.000000095 0.000001273 0.000000172 5 7 -0.000000690 0.000000597 0.000002168 6 7 -0.000000303 -0.000000049 -0.000000518 7 7 -0.000000134 0.000000491 0.000001668 8 7 0.000000528 -0.000000892 0.000002550 9 7 -0.000000574 0.000000925 0.000000533 10 6 -0.000000319 -0.000000240 0.000000181 11 6 0.000000417 0.000000081 -0.000001457 12 6 0.000000151 -0.000001250 0.000000477 13 6 -0.000000023 0.000000255 0.000000008 14 6 -0.000000284 0.000001051 -0.000001244 15 6 -0.000000104 -0.000000818 -0.000000754 16 6 0.000000548 -0.000000410 -0.000000561 17 6 0.000000346 0.000001272 0.000000337 18 6 0.000000510 -0.000000918 -0.000000599 19 6 -0.000001039 -0.000000129 -0.000000950 20 6 -0.000000630 0.000001239 -0.000000114 21 6 -0.000000009 -0.000001520 0.000002204 22 6 -0.000000016 -0.000001463 -0.000001096 23 6 0.000001278 0.000000769 0.000000436 24 6 0.000000178 -0.000000493 -0.000000742 25 6 0.000000476 0.000000305 0.000002508 26 6 -0.000000305 -0.000000691 -0.000001127 27 6 -0.000000066 0.000000405 0.000000719 28 6 -0.000000059 -0.000000099 -0.000001463 29 6 0.000000463 0.000001007 0.000000123 30 6 -0.000000405 0.000000023 0.000000522 31 6 0.000000779 0.000001294 -0.000000183 32 1 0.000000108 -0.000001132 -0.000001075 33 1 0.000000185 -0.000000698 0.000000774 34 1 0.000000108 -0.000001157 0.000000460 35 1 -0.000000157 0.000001056 -0.000001375 36 1 -0.000000293 0.000000892 -0.000001912 37 1 0.000000048 0.000000252 -0.000002521 38 1 0.000000007 0.000000931 0.000000945 39 1 -0.000000287 0.000001793 0.000000148 40 1 0.000000247 -0.000000706 -0.000000499 41 1 -0.000000050 0.000002181 0.000000247 42 1 0.000000027 -0.000001630 0.000001943 43 1 0.000000167 -0.000002302 -0.000000972 44 1 -0.000000195 0.000000855 0.000003336 45 1 0.000000106 -0.000001741 -0.000000738 46 1 -0.000000236 0.000000993 -0.000000223 47 1 0.000000010 -0.000000896 -0.000000592 48 1 -0.000000104 0.000001622 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000000978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000844 RMS 0.000000206 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 27 66 DE= 4.77D-11 DEPred=-3.37D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00140 0.00221 0.00293 0.00341 0.00619 Eigenvalues --- 0.00777 0.01056 0.01199 0.01509 0.01614 Eigenvalues --- 0.01753 0.01848 0.02027 0.02070 0.02101 Eigenvalues --- 0.02151 0.02158 0.02182 0.02194 0.02210 Eigenvalues --- 0.02212 0.02225 0.02228 0.02251 0.02274 Eigenvalues --- 0.02287 0.02294 0.02332 0.02360 0.02500 Eigenvalues --- 0.02539 0.02804 0.03027 0.03696 0.03948 Eigenvalues --- 0.04923 0.05165 0.05344 0.05570 0.05634 Eigenvalues --- 0.05701 0.05919 0.06426 0.06531 0.06806 Eigenvalues --- 0.08107 0.08168 0.08472 0.09449 0.12261 Eigenvalues --- 0.13786 0.14872 0.15165 0.15918 0.15984 Eigenvalues --- 0.15999 0.16003 0.16004 0.16011 0.16013 Eigenvalues --- 0.16028 0.16090 0.16153 0.16345 0.17211 Eigenvalues --- 0.17834 0.19286 0.21763 0.21947 0.22338 Eigenvalues --- 0.22752 0.22967 0.23143 0.24006 0.24141 Eigenvalues --- 0.24231 0.24517 0.24697 0.24993 0.25083 Eigenvalues --- 0.25321 0.25556 0.25931 0.26877 0.27625 Eigenvalues --- 0.28616 0.29503 0.30414 0.31291 0.31460 Eigenvalues --- 0.32445 0.33049 0.33150 0.34124 0.34520 Eigenvalues --- 0.34592 0.34728 0.34863 0.34956 0.35135 Eigenvalues --- 0.35473 0.35492 0.35555 0.35627 0.35650 Eigenvalues --- 0.35732 0.35884 0.35974 0.36145 0.36367 Eigenvalues --- 0.37022 0.40279 0.41461 0.42168 0.42538 Eigenvalues --- 0.43380 0.43556 0.44482 0.45915 0.46524 Eigenvalues --- 0.46658 0.47127 0.47344 0.47775 0.47931 Eigenvalues --- 0.48128 0.49653 0.50203 0.50522 0.52394 Eigenvalues --- 0.53042 0.53497 0.54696 0.56172 0.61268 Eigenvalues --- 0.63562 0.65152 1.28226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.04878729D-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: 0.50289 0.49711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64460 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87667 A3 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 -0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00001 -0.00000 1.92250 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00001 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89764 0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 -0.00000 0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 -0.00000 1.90841 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 1.98573 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-0.00000 1.92894 A55 2.14085 0.00000 -0.00000 0.00000 0.00000 2.14086 A56 2.21338 0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12332 0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 -0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 0.00000 0.00000 2.09256 A81 2.09536 -0.00000 -0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 -0.00000 -0.00001 3.12238 D5 -2.83086 -0.00000 -0.00000 0.00004 0.00003 -2.83083 D6 -0.74551 0.00000 -0.00000 0.00004 0.00004 -0.74547 D7 1.36990 0.00000 -0.00000 0.00004 0.00003 1.36993 D8 3.03582 -0.00000 -0.00001 0.00001 0.00000 3.03582 D9 0.01143 0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03236 0.00000 0.00000 -0.00002 -0.00002 -1.03238 D11 1.05130 -0.00000 0.00000 -0.00002 -0.00002 1.05128 D12 3.11691 -0.00000 0.00000 -0.00002 -0.00002 3.11689 D13 1.96477 -0.00000 -0.00001 -0.00001 -0.00002 1.96475 D14 -2.23476 -0.00000 -0.00001 -0.00001 -0.00001 -2.23477 D15 -0.16914 -0.00000 -0.00001 -0.00001 -0.00002 -0.16916 D16 -0.01773 -0.00000 -0.00000 0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 -0.00000 0.00000 0.00000 3.12858 D18 -3.02689 0.00000 0.00001 -0.00001 -0.00000 -3.02690 D19 0.11941 0.00000 0.00001 -0.00001 0.00000 0.11941 D20 -0.00584 0.00000 0.00000 -0.00000 0.00000 -0.00584 D21 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14088 D22 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D23 -3.12669 -0.00000 -0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 -0.00000 0.00000 0.00000 -0.00181 D25 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D26 0.01536 -0.00000 0.00000 0.00000 0.00000 0.01536 D27 -3.13119 -0.00000 -0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D30 -0.90576 -0.00000 -0.00000 -0.00002 -0.00002 -0.90578 D31 1.26153 -0.00000 -0.00000 -0.00002 -0.00002 1.26151 D32 -2.97531 -0.00000 -0.00000 -0.00002 -0.00002 -2.97533 D33 -2.97620 -0.00000 -0.00000 -0.00002 -0.00002 -2.97622 D34 -0.80891 0.00000 -0.00000 -0.00002 -0.00002 -0.80893 D35 1.23743 0.00000 -0.00000 -0.00002 -0.00002 1.23741 D36 1.19005 -0.00000 -0.00000 -0.00002 -0.00002 1.19003 D37 -2.92585 -0.00000 -0.00000 -0.00002 -0.00002 -2.92587 D38 -0.87951 -0.00000 -0.00000 -0.00001 -0.00002 -0.87952 D39 1.23620 -0.00000 0.00000 -0.00002 -0.00002 1.23618 D40 -0.84765 0.00000 0.00000 -0.00002 -0.00002 -0.84767 D41 -2.95395 -0.00000 0.00000 -0.00002 -0.00002 -2.95398 D42 -2.99276 0.00000 0.00000 -0.00002 -0.00002 -2.99278 D43 1.20658 0.00000 0.00000 -0.00002 -0.00002 1.20655 D44 -0.89973 0.00000 0.00000 -0.00002 -0.00002 -0.89975 D45 -0.88383 -0.00000 0.00000 -0.00002 -0.00002 -0.88385 D46 -2.96768 -0.00000 0.00000 -0.00002 -0.00002 -2.96770 D47 1.20920 -0.00000 0.00000 -0.00002 -0.00002 1.20918 D48 -3.05980 -0.00000 -0.00000 -0.00003 -0.00003 -3.05983 D49 0.07818 0.00000 0.00000 -0.00003 -0.00003 0.07815 D50 1.16154 -0.00000 -0.00000 -0.00003 -0.00003 1.16151 D51 -1.98366 0.00000 0.00000 -0.00003 -0.00003 -1.98369 D52 -0.95683 -0.00000 -0.00000 -0.00003 -0.00003 -0.95685 D53 2.18116 -0.00000 0.00000 -0.00003 -0.00003 2.18113 D54 1.11782 0.00000 -0.00000 0.00000 -0.00000 1.11782 D55 -0.98361 0.00000 -0.00000 0.00000 0.00000 -0.98361 D56 -3.07331 0.00000 -0.00001 0.00001 -0.00000 -3.07331 D57 -1.06846 -0.00000 -0.00001 0.00001 0.00000 -1.06846 D58 3.11330 -0.00000 -0.00001 0.00001 0.00000 3.11330 D59 1.02360 -0.00000 -0.00001 0.00001 -0.00000 1.02360 D60 -3.12315 0.00000 -0.00001 0.00001 0.00000 -3.12314 D61 1.05861 0.00000 -0.00001 0.00001 0.00000 1.05861 D62 -1.03109 0.00000 -0.00001 0.00001 0.00000 -1.03109 D63 1.92895 0.00000 -0.00000 -0.00002 -0.00002 1.92892 D64 -1.21812 0.00000 -0.00000 -0.00002 -0.00003 -1.21815 D65 -2.17667 0.00000 -0.00000 -0.00003 -0.00003 -2.17669 D66 0.95945 -0.00000 -0.00000 -0.00003 -0.00003 0.95942 D67 -0.10594 -0.00000 -0.00000 -0.00003 -0.00003 -0.10597 D68 3.03017 -0.00000 -0.00000 -0.00003 -0.00003 3.03014 D69 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D70 3.13337 0.00000 0.00000 -0.00001 -0.00000 3.13336 D71 -3.13979 -0.00000 -0.00000 0.00000 0.00000 -3.13978 D72 -0.00477 -0.00000 -0.00000 0.00000 0.00000 -0.00476 D73 -3.13549 -0.00000 -0.00000 0.00001 0.00000 -3.13549 D74 0.01409 -0.00000 -0.00000 0.00001 0.00000 0.01409 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13088 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D79 0.00308 0.00000 0.00000 -0.00000 0.00000 0.00308 D80 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 -0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12287 0.00000 0.00000 0.00000 0.00001 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00001 0.00373 D89 -2.93244 0.00000 0.00005 0.00004 0.00008 -2.93236 D90 0.21097 0.00000 0.00005 0.00004 0.00008 0.21105 D91 0.22467 0.00000 0.00005 0.00004 0.00008 0.22476 D92 -2.91510 0.00000 0.00005 0.00004 0.00008 -2.91502 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00001 0.02599 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00001 -3.11742 D105 3.13167 0.00000 -0.00000 -0.00000 -0.00000 3.13167 D106 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13486 0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00001 3.12262 D112 -0.01214 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-7.148682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716833 2.594905 2 9 0 -3.549017 -0.961928 1.776654 3 9 0 -6.994111 -0.947363 -1.385877 4 8 0 -0.814751 0.224929 -1.275965 5 7 0 -2.101913 2.015402 0.698688 6 7 0 1.550930 -1.060923 0.252292 7 7 0 -1.836185 2.723544 -0.423171 8 7 0 -3.642092 3.569144 0.631590 9 7 0 8.616250 1.014737 -1.665561 10 6 0 -1.510498 -0.227562 -0.142378 11 6 0 -0.881036 -1.589886 0.279226 12 6 0 -1.350847 0.812432 0.994255 13 6 0 -2.997674 -0.432041 -0.467443 14 6 0 -0.814492 -2.562925 -0.902283 15 6 0 0.484314 -1.420827 0.894339 16 6 0 -3.942821 -0.785207 0.493549 17 6 0 -3.470375 -0.263524 -1.768783 18 6 0 2.651576 -0.990960 1.079625 19 6 0 -5.287142 -0.963932 0.218974 20 6 0 -4.810639 -0.433399 -2.097502 21 6 0 -3.185563 2.525989 1.302932 22 6 0 2.407048 -1.309644 2.386701 23 6 0 -5.697943 -0.780534 -1.092152 24 6 0 3.945298 -0.575422 0.504093 25 6 0 -2.786438 3.642809 -0.416291 26 6 0 5.143792 -0.717365 1.213514 27 6 0 3.978004 -0.023376 -0.781866 28 6 0 6.346651 -0.308203 0.660808 29 6 0 5.176107 0.387203 -1.344908 30 6 0 6.366444 0.247969 -0.623236 31 6 0 7.610794 0.671962 -1.200520 32 1 0 -1.537705 -2.008212 1.047582 33 1 0 -0.294351 1.072310 1.085285 34 1 0 -1.710252 0.424347 1.946364 35 1 0 -0.148921 -2.172580 -1.672740 36 1 0 -1.807659 -2.710416 -1.333193 37 1 0 -0.435138 -3.531222 -0.567373 38 1 0 -0.997082 1.175217 -1.371418 39 1 0 -2.754331 0.001215 -2.537031 40 1 0 -5.985200 -1.234311 1.000749 41 1 0 -5.166149 -0.300227 -3.111873 42 1 0 -3.593532 2.113623 2.214396 43 1 0 3.090655 -1.315238 3.222516 44 1 0 -2.856865 4.391259 -1.192057 45 1 0 5.146234 -1.162927 2.202313 46 1 0 3.049898 0.079723 -1.331657 47 1 0 7.271349 -0.422569 1.214909 48 1 0 5.194718 0.816560 -2.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443015 0.000000 3 F 8.743280 4.676589 0.000000 4 O 4.605388 4.266536 6.290535 0.000000 5 N 5.066707 3.481467 6.087445 2.960040 0.000000 6 N 2.560455 5.323809 8.701392 3.096035 4.796489 7 N 5.960350 4.621226 6.403637 2.830841 1.353013 8 N 7.148879 4.674446 5.975369 4.776651 2.188782 9 N 9.351760 12.796475 15.735674 9.472031 11.021344 10 C 3.851067 2.894398 5.668722 1.404931 2.467398 11 C 2.836571 3.123259 6.368288 2.390935 3.829438 12 C 3.658185 2.931288 6.372467 2.405506 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855210 14 C 3.924399 4.149401 6.405591 2.812787 5.018131 15 C 1.746809 4.154134 7.832649 3.017665 4.305174 16 C 5.227561 1.353762 3.587325 3.733146 3.357743 17 C 6.243758 3.614426 3.609843 2.744776 3.626928 18 C 2.535818 6.239715 9.955896 4.363785 5.637285 19 C 6.533472 2.333977 2.342982 4.863179 4.387738 20 C 7.389974 4.108542 2.353320 4.132244 4.599185 21 C 5.931035 3.538654 5.813682 4.191222 1.341681 22 C 1.716824 5.997314 10.136340 5.113710 5.851158 23 C 7.488400 3.588988 1.339461 4.989019 4.894466 24 C 3.983694 7.611410 11.107700 5.144632 6.581717 25 C 7.093338 5.156950 6.301927 4.038377 2.088110 26 C 4.710918 8.714463 12.415250 6.526076 7.761012 27 C 4.967476 8.005183 11.027506 4.824551 6.581341 28 C 6.084587 9.979815 13.511971 7.437809 8.762352 29 C 6.286457 9.364406 12.243241 5.993452 7.732845 30 C 6.762837 10.273252 13.435582 7.210836 8.751250 31 C 8.194578 11.665099 14.695571 8.437733 9.987417 32 H 2.779036 2.381519 6.067907 3.302795 4.077932 33 H 3.339710 3.899867 7.421085 2.562104 2.075129 34 H 3.327043 2.309029 6.395669 3.350387 2.059503 35 H 4.385501 4.992460 6.959890 2.519685 5.193943 36 H 4.792738 3.969973 5.478175 3.099256 5.152522 37 H 3.834309 4.668188 7.096929 3.841208 5.928414 38 H 5.211129 4.581498 6.361597 0.972319 2.492368 39 H 6.448614 4.490774 4.494518 2.324286 3.866843 40 H 6.940281 2.571227 2.606957 5.834925 5.072652 41 H 8.342759 5.191403 2.596014 4.751948 5.410365 42 H 5.805435 3.106865 5.821987 4.844730 2.128836 43 H 2.454236 6.804454 11.093923 6.153101 6.665256 44 H 8.042116 6.160270 6.756867 4.640643 3.128827 45 H 4.446118 8.707984 12.661341 7.039738 8.055948 46 H 4.891284 7.368332 10.096532 3.867777 5.866030 47 H 6.788082 10.848354 14.510094 8.485795 9.698878 48 H 7.106960 9.826723 12.352721 6.131587 7.994557 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967701 2.255850 0.000000 9 N 7.609551 10.663815 12.730626 0.000000 10 C 3.197280 2.982271 4.422408 10.315737 0.000000 11 C 2.488973 4.473405 5.862012 10.038162 1.558814 12 C 3.532744 2.428374 3.602886 10.317877 1.548874 13 C 4.647936 3.362846 4.199122 11.764858 1.535959 14 C 3.030557 5.405567 6.924619 10.115392 2.552607 15 C 1.295926 4.929134 6.480437 8.866422 2.545180 16 C 5.505954 4.193999 4.366906 12.869803 2.575183 17 C 5.471206 3.661124 4.525552 12.154469 2.547077 18 C 1.378694 6.016306 7.784956 6.865581 4.404422 19 C 6.838841 5.091065 4.839961 14.169365 3.864693 20 C 6.810645 4.649414 4.983351 13.511663 3.841329 21 C 6.033585 2.199837 1.321851 12.262897 3.532252 22 C 2.313115 6.493613 7.967125 7.770312 4.786890 23 C 7.377825 5.257307 5.110529 14.437725 4.329266 24 C 2.456036 6.720754 8.646512 5.390157 5.504966 25 C 6.433107 1.322148 1.354852 11.768124 4.084461 26 C 3.735055 7.952275 9.793087 4.831895 6.808666 27 C 2.834903 6.440421 8.542243 4.834451 5.529403 28 C 4.871592 8.793480 10.714927 3.509023 7.898507 29 C 4.217823 7.448511 9.580810 3.511581 6.821635 30 C 5.066451 8.570392 10.619585 2.595381 7.905921 31 C 6.468037 9.698384 11.763406 1.159612 9.226417 32 H 3.327087 4.964043 5.975650 10.936277 2.141836 33 H 2.941025 2.716480 4.200879 9.325732 2.162369 34 H 3.963737 3.304068 3.917956 10.955875 2.197210 35 H 2.798396 5.327318 7.104898 9.326696 2.824712 36 H 4.063830 5.509707 6.830694 11.074526 2.769640 37 H 3.273942 6.411383 7.882719 10.188199 3.500170 38 H 3.758873 2.000145 4.091333 9.619170 1.934406 39 H 5.238676 3.566857 4.853699 11.448877 2.708102 40 H 7.575190 5.908172 5.357202 15.012321 4.726863 41 H 7.550855 5.240322 5.595382 13.920326 4.710304 42 H 6.355555 3.227543 2.150853 12.858475 3.921041 43 H 3.355244 7.340064 8.712058 7.736555 5.803117 44 H 7.158288 2.101010 2.148986 11.969021 4.924229 45 H 4.091356 8.411421 10.104174 5.634153 7.119310 46 H 2.461072 5.629293 7.798277 5.654204 4.722925 47 H 5.835865 9.773868 11.635172 3.488799 8.888256 48 H 4.850072 7.532942 9.720983 3.493036 7.133062 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525525 2.529291 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892274 3.867349 2.493819 0.000000 16 C 3.173007 3.085691 1.393390 3.859414 4.490454 17 C 3.557844 3.644785 1.394750 3.618256 4.906234 18 C 3.671335 4.390775 5.883863 4.290998 2.217237 19 C 4.450755 4.387590 2.448620 4.880429 5.828771 20 C 4.735830 4.804292 2.438019 4.683228 6.161384 21 C 4.826930 2.529376 3.452459 6.031749 5.404841 22 C 3.915544 4.534742 6.174735 4.771420 2.436476 23 C 5.073295 5.078177 2.793414 5.202024 6.525061 24 C 4.936922 5.496867 7.012083 5.346369 3.584050 25 C 5.612076 3.472981 4.080641 6.529616 6.168953 26 C 6.158956 6.675979 8.318083 6.586641 4.723078 27 C 5.214417 5.678894 6.994709 5.425111 4.119272 28 C 7.350359 7.785787 9.413007 7.668702 5.971554 29 C 6.575384 6.946484 8.261465 6.692268 5.504191 30 C 7.531143 7.905155 9.390069 7.716530 6.299791 31 C 8.911609 9.227555 10.690922 9.029888 7.717183 32 H 1.093884 2.827329 2.628902 2.152375 2.111176 33 H 2.842749 1.091791 3.461502 4.175633 2.618877 34 H 2.743006 1.089171 2.866587 4.223857 3.054103 35 H 2.164647 4.179448 3.549312 1.090393 2.748820 36 H 2.171201 4.246899 2.712315 1.092620 3.446459 37 H 2.164334 4.705799 4.022624 1.092554 2.726860 38 H 3.222404 2.419333 2.720812 3.771887 3.750684 39 H 3.737933 3.885592 2.128408 3.606964 4.928014 40 H 5.167158 5.066204 3.424111 5.667713 6.473077 41 H 5.614710 5.714440 3.422377 5.379498 7.016638 42 H 4.981817 2.865567 3.745359 6.269518 5.555512 43 H 4.951032 5.405466 7.173813 5.815571 3.496366 44 H 6.468591 4.456013 4.879458 7.253683 7.021172 45 H 6.341021 6.897355 8.601455 6.865040 4.848795 46 H 4.564513 5.031231 6.130408 4.701219 3.713345 47 H 8.288517 8.712989 10.405923 8.628120 6.867541 48 H 7.040398 7.345957 8.495972 7.042667 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791235 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755072 1.390404 8.129555 2.423753 0.000000 21 C 3.491785 4.159078 6.818430 4.215584 4.791847 22 C 6.646796 7.273686 1.367406 8.001195 8.542300 23 C 2.365359 2.384782 8.629911 1.386162 1.385113 24 C 7.890916 7.762439 1.475678 9.245008 9.135366 25 C 4.666086 4.190040 7.299423 5.280070 4.851734 26 C 9.115344 9.127099 2.510761 10.481140 10.494483 27 C 8.058942 7.517315 2.482092 9.366390 8.896026 28 C 10.301881 10.113303 3.780892 11.660632 11.493871 29 C 9.375998 8.681289 3.761775 10.665405 10.048626 30 C 10.420922 9.916497 4.270238 11.746663 11.294464 31 C 11.767720 11.135096 5.705980 13.078526 12.502735 32 H 2.754502 3.835500 4.311137 3.979371 4.804549 33 H 4.136648 4.474068 3.596610 5.461203 5.726618 34 H 2.925416 4.168155 4.666891 4.207771 5.167299 35 H 4.583808 3.832203 4.100551 5.607203 4.993676 36 H 3.406219 2.990257 5.353784 4.191208 3.845369 37 H 4.579301 4.618863 4.323580 5.545382 5.575196 38 H 3.999844 2.888781 4.900270 5.050735 4.202150 39 H 3.348938 1.083056 6.579395 3.865514 2.147203 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838073 2.163536 8.897336 3.398483 1.083084 42 H 3.389179 4.640227 7.065940 4.039972 5.153749 43 H 7.562935 8.310613 2.211318 8.906860 9.566122 44 H 5.551249 4.730329 8.029430 6.047754 5.283406 45 H 9.255997 9.530188 2.741043 10.622079 10.870140 46 H 7.278572 6.543917 2.668203 8.543998 7.914408 47 H 11.243197 11.149545 4.656573 12.609546 12.527834 48 H 9.700024 8.750826 4.629251 10.935674 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867601 0.000000 23 C 4.793910 8.835907 0.000000 24 C 7.817038 2.539587 9.776613 0.000000 25 C 2.088616 7.704275 5.338503 7.997303 0.000000 26 C 8.938988 3.035940 11.084372 1.399933 9.195430 27 C 7.884310 3.763270 9.710485 1.399827 7.702742 28 C 9.965344 4.416114 12.180649 2.421252 10.009194 29 C 9.027901 4.946906 10.939491 2.420815 8.652365 30 C 10.007015 5.211784 12.117225 2.794780 9.764375 31 C 11.236815 6.623736 13.388202 4.230547 10.841742 32 H 4.831110 4.224016 4.836656 5.693117 5.969614 33 H 3.243402 3.829484 6.113352 4.585568 3.882357 34 H 2.647158 4.489185 5.156161 5.921565 4.135071 35 H 6.336590 4.874084 5.750350 4.904298 6.507988 36 H 6.022268 5.793404 4.349350 6.405493 6.493241 37 H 6.910332 4.662616 5.961442 5.391940 7.551037 38 H 3.710281 5.646777 5.099122 5.568608 3.194225 39 H 4.615816 7.252677 3.371003 7.380107 4.214234 40 H 4.697780 8.506255 2.160709 9.964717 6.002198 41 H 5.603634 9.413105 2.143075 9.806600 5.336358 42 H 1.080393 6.910529 4.872161 8.184745 3.148066 43 H 7.604653 1.079786 9.805189 2.944073 8.506666 44 H 3.132450 8.544974 5.901622 8.591523 1.080254 45 H 9.156191 2.749303 11.340013 2.161333 9.637400 46 H 7.197656 4.021167 8.793300 2.144979 6.899006 47 H 10.865024 5.081478 13.177754 3.404591 10.970287 48 H 9.296437 5.885195 11.079640 3.404221 8.682626 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807071 6.140806 8.074818 7.519128 8.387941 33 H 5.726499 4.789551 6.796242 6.025042 6.925661 34 H 6.987024 6.324551 8.191640 7.632548 8.477439 35 H 6.201687 4.737536 7.149391 5.917422 7.029260 36 H 7.666854 6.402972 8.731520 7.639920 8.721929 37 H 6.497216 5.641527 7.608479 6.888011 7.781191 38 H 6.926332 5.151279 7.762789 6.223338 7.459295 39 H 8.772872 6.957409 9.651413 8.028823 9.322663 40 H 11.143024 10.193602 12.371248 11.519817 12.545820 41 H 11.188291 9.440398 12.115186 10.514608 11.810781 42 H 9.238890 8.418581 10.348242 9.620589 10.523020 43 H 2.934095 4.300159 4.263564 5.301771 5.288121 44 H 9.792616 8.146944 10.498702 8.976885 10.127183 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238720 3.322193 0.000000 34 H 9.841041 2.599024 1.779350 0.000000 35 H 8.278138 3.058740 4.261123 4.720138 0.000000 36 H 10.008263 2.496809 4.737949 4.537810 1.776506 37 H 9.099706 2.478567 4.893222 4.857090 1.774729 38 H 8.624268 4.034607 2.557306 3.475643 3.466687 39 H 10.472438 4.285723 4.507762 4.622767 3.501506 40 H 13.904334 4.514569 6.141124 4.681935 6.487684 41 H 12.955643 5.777879 6.575288 6.168792 5.545213 42 H 11.801565 4.751569 3.639205 2.544059 6.733996 43 H 6.629017 5.160646 4.661160 5.263405 5.932404 44 H 11.108785 6.907198 4.771602 5.186597 7.116741 45 H 4.584773 6.835419 5.986986 7.042468 6.638832 46 H 4.601056 5.573720 4.243918 5.789923 3.927041 47 H 2.673485 8.952189 7.713059 9.051047 8.152389 48 H 2.675298 8.048725 6.475284 8.136777 6.159136 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807582 0.000000 39 H 3.114218 4.662222 2.413474 0.000000 40 H 5.007796 6.207898 6.026137 4.947820 0.000000 41 H 4.500240 6.268674 4.752604 2.497634 4.296163 42 H 6.248686 7.041163 4.525507 5.267122 4.289718 43 H 6.833337 5.630725 6.634470 8.310794 9.344193 44 H 7.180148 8.307869 3.719393 4.592597 6.800140 45 H 7.953060 6.665711 7.481898 9.286309 11.196324 46 H 5.601852 5.076272 4.192819 5.928588 9.423364 47 H 9.703374 8.498835 8.809595 10.713118 13.283105 48 H 7.904868 7.330856 6.277386 7.993179 11.847305 41 42 43 44 45 41 H 0.000000 42 H 6.055488 0.000000 43 H 10.456077 7.579693 0.000000 44 H 5.570326 4.163438 9.350163 0.000000 45 H 11.633145 9.333779 2.299874 10.316022 0.000000 46 H 8.415281 7.800410 4.763200 7.314279 4.292755 47 H 13.169182 11.201646 4.722875 11.469400 2.457480 48 H 10.449414 9.982992 6.317876 8.883958 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832998 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6399584709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5977875951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000002 -0.000003 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3362 3146. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1433 724. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000279 -0.000001677 -0.000001137 2 9 0.000000125 -0.000001291 -0.000000368 3 9 0.000000021 0.000000966 -0.000000227 4 8 0.000000219 0.000001114 0.000000601 5 7 0.000000263 -0.000000122 0.000001524 6 7 -0.000000224 0.000000244 -0.000000823 7 7 -0.000000303 0.000000039 0.000001851 8 7 -0.000000200 -0.000000922 0.000002844 9 7 -0.000000124 0.000001176 0.000000373 10 6 -0.000000291 0.000000002 -0.000000329 11 6 0.000000089 -0.000000353 -0.000001239 12 6 0.000000072 -0.000000840 0.000000899 13 6 0.000000051 0.000000385 0.000000047 14 6 -0.000000084 0.000000745 -0.000001491 15 6 0.000000036 -0.000000955 -0.000000953 16 6 -0.000000042 -0.000000322 -0.000000511 17 6 0.000000076 0.000001155 0.000000190 18 6 0.000000257 -0.000000901 -0.000000696 19 6 0.000000106 -0.000000190 -0.000000195 20 6 -0.000000080 0.000001456 -0.000000040 21 6 -0.000000264 -0.000000763 0.000002227 22 6 -0.000000030 -0.000001817 -0.000001020 23 6 -0.000000294 0.000000673 -0.000000284 24 6 0.000000057 -0.000000347 -0.000000581 25 6 0.000000576 0.000000425 0.000002739 26 6 -0.000000061 -0.000000876 -0.000000665 27 6 -0.000000015 0.000000471 0.000000011 28 6 0.000000163 -0.000000361 -0.000000623 29 6 -0.000000054 0.000001003 -0.000000057 30 6 -0.000000179 0.000000344 0.000000064 31 6 0.000000123 0.000000893 0.000000099 32 1 -0.000000029 -0.000000702 -0.000001271 33 1 0.000000121 -0.000000803 0.000000768 34 1 0.000000143 -0.000001350 0.000000484 35 1 -0.000000082 0.000001146 -0.000001475 36 1 -0.000000063 0.000000907 -0.000001768 37 1 0.000000014 0.000000383 -0.000002442 38 1 -0.000000223 0.000000875 0.000000909 39 1 -0.000000267 0.000001726 0.000000141 40 1 0.000000010 -0.000000698 -0.000000528 41 1 -0.000000129 0.000002155 0.000000133 42 1 0.000000244 -0.000001655 0.000001766 43 1 0.000000142 -0.000002339 -0.000000993 44 1 -0.000000121 0.000000832 0.000003290 45 1 0.000000130 -0.000001523 -0.000001015 46 1 -0.000000112 0.000000918 -0.000000067 47 1 0.000000051 -0.000000826 -0.000000596 48 1 -0.000000096 0.000001600 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000079 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 67 DE= -4.55D-11 DEPred=-7.15D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00173 0.00245 0.00369 0.00406 0.00596 Eigenvalues --- 0.00773 0.01034 0.01209 0.01490 0.01631 Eigenvalues --- 0.01755 0.01848 0.02010 0.02078 0.02102 Eigenvalues --- 0.02150 0.02158 0.02178 0.02195 0.02210 Eigenvalues --- 0.02211 0.02222 0.02230 0.02251 0.02274 Eigenvalues --- 0.02287 0.02293 0.02332 0.02350 0.02498 Eigenvalues --- 0.02538 0.02811 0.02998 0.03636 0.03874 Eigenvalues --- 0.04869 0.05137 0.05293 0.05536 0.05632 Eigenvalues --- 0.05699 0.05856 0.06374 0.06459 0.06867 Eigenvalues --- 0.08126 0.08147 0.08328 0.09374 0.12106 Eigenvalues --- 0.12878 0.14266 0.15121 0.15898 0.15988 Eigenvalues --- 0.15999 0.16003 0.16003 0.16013 0.16020 Eigenvalues --- 0.16031 0.16109 0.16159 0.16360 0.17094 Eigenvalues --- 0.17912 0.18855 0.20919 0.21697 0.22048 Eigenvalues --- 0.22649 0.22786 0.23000 0.23969 0.24168 Eigenvalues --- 0.24182 0.24490 0.24696 0.24973 0.25012 Eigenvalues --- 0.25232 0.25583 0.25926 0.26990 0.27490 Eigenvalues --- 0.28208 0.29465 0.30255 0.31284 0.31620 Eigenvalues --- 0.32392 0.32741 0.33110 0.34140 0.34521 Eigenvalues --- 0.34568 0.34719 0.34835 0.34940 0.35101 Eigenvalues --- 0.35472 0.35489 0.35497 0.35614 0.35653 Eigenvalues --- 0.35754 0.35879 0.35963 0.36105 0.36390 Eigenvalues --- 0.37054 0.40188 0.41464 0.42224 0.42387 Eigenvalues --- 0.42901 0.43480 0.44320 0.45825 0.46514 Eigenvalues --- 0.46585 0.46951 0.47260 0.47820 0.47845 Eigenvalues --- 0.48081 0.49448 0.50444 0.50490 0.51995 Eigenvalues --- 0.52891 0.53449 0.54759 0.55956 0.61046 Eigenvalues --- 0.63419 0.65260 1.28083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.19601961D-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: 0.66338 0.33662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60536 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89516 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87667 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A14 1.92250 0.00000 0.00000 0.00000 0.00001 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92482 A19 1.90169 0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05703 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 0.00000 0.00000 2.09477 A54 1.92894 -0.00000 0.00000 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3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000025 0.000004 NO Predicted change in Energy=-4.001814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716868 2.594894 2 9 0 -3.549015 -0.961861 1.776663 3 9 0 -6.994106 -0.947364 -1.385874 4 8 0 -0.814746 0.224936 -1.275973 5 7 0 -2.101903 2.015408 0.698691 6 7 0 1.550927 -1.060915 0.252292 7 7 0 -1.836211 2.723541 -0.423182 8 7 0 -3.642107 3.569123 0.631611 9 7 0 8.616250 1.014749 -1.665547 10 6 0 -1.510492 -0.227552 -0.142385 11 6 0 -0.881038 -1.589881 0.279218 12 6 0 -1.350824 0.812442 0.994247 13 6 0 -2.997669 -0.432027 -0.467445 14 6 0 -0.814501 -2.562920 -0.902289 15 6 0 0.484312 -1.420831 0.894332 16 6 0 -3.942819 -0.785168 0.493553 17 6 0 -3.470367 -0.263544 -1.768790 18 6 0 2.651576 -0.990972 1.079624 19 6 0 -5.287140 -0.963896 0.218981 20 6 0 -4.810631 -0.433425 -2.097507 21 6 0 -3.185548 2.525983 1.302954 22 6 0 2.407048 -1.309679 2.386694 23 6 0 -5.697938 -0.780531 -1.092150 24 6 0 3.945297 -0.575426 0.504097 25 6 0 -2.786476 3.642793 -0.416289 26 6 0 5.143790 -0.717364 1.213520 27 6 0 3.978005 -0.023380 -0.781862 28 6 0 6.346649 -0.308196 0.660816 29 6 0 5.176107 0.387204 -1.344902 30 6 0 6.366443 0.247975 -0.623227 31 6 0 7.610793 0.671972 -1.200508 32 1 0 -1.537712 -2.008200 1.047574 33 1 0 -0.294327 1.072323 1.085252 34 1 0 -1.710207 0.424359 1.946364 35 1 0 -0.148938 -2.172575 -1.672752 36 1 0 -1.807672 -2.710416 -1.333191 37 1 0 -0.435141 -3.531216 -0.567383 38 1 0 -0.997097 1.175219 -1.371439 39 1 0 -2.754323 0.001174 -2.537046 40 1 0 -5.985200 -1.234251 1.000763 41 1 0 -5.166138 -0.300280 -3.111883 42 1 0 -3.593489 2.113616 2.214429 43 1 0 3.090655 -1.315294 3.222509 44 1 0 -2.856932 4.391234 -1.192060 45 1 0 5.146233 -1.162923 2.202320 46 1 0 3.049899 0.079715 -1.331656 47 1 0 7.271345 -0.422557 1.214921 48 1 0 5.194719 0.816560 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605401 4.266533 6.290537 0.000000 5 N 5.066725 3.481420 6.087452 2.960044 0.000000 6 N 2.560455 5.323808 8.701383 3.096032 4.796478 7 N 5.960384 4.621169 6.403608 2.830843 1.353013 8 N 7.148890 4.674359 5.975349 4.776656 2.188781 9 N 9.351762 12.796463 15.735670 9.472024 11.021331 10 C 3.851077 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123276 6.368277 2.390936 3.829435 12 C 3.658201 2.931274 6.372481 2.405503 1.448654 13 C 5.009061 2.370807 4.132867 2.418775 2.855207 14 C 3.924389 4.149427 6.405575 2.812789 5.018130 15 C 1.746809 4.154141 7.832640 3.017669 4.305174 16 C 5.227566 1.353763 3.587325 3.733145 3.357719 17 C 6.243753 3.614425 3.609843 2.744778 3.626952 18 C 2.535818 6.239714 9.955890 4.363789 5.637285 19 C 6.533472 2.333978 2.342982 4.863180 4.387722 20 C 7.389965 4.108541 2.353320 4.132246 4.599208 21 C 5.931038 3.538582 5.813694 4.191228 1.341681 22 C 1.716823 5.997316 10.136332 5.113720 5.851170 23 C 7.488394 3.588989 1.339461 4.989021 4.894472 24 C 3.983694 7.611404 11.107694 5.144632 6.581711 25 C 7.093364 5.156873 6.301887 4.038381 2.088110 26 C 4.710919 8.714458 12.415243 6.526075 7.761002 27 C 4.967476 8.005175 11.027501 4.824548 6.581335 28 C 6.084589 9.979808 13.511965 7.437806 8.762339 29 C 6.286458 9.364396 12.243236 5.993446 7.732836 30 C 6.762838 10.273242 13.435577 7.210831 8.751238 31 C 8.194580 11.665088 14.695567 8.437727 9.987404 32 H 2.779035 2.381541 6.067889 3.302794 4.077922 33 H 3.339752 3.899866 7.421094 2.562086 2.075131 34 H 3.327037 2.309030 6.395703 3.350385 2.059503 35 H 4.385502 4.992476 6.959868 2.519681 5.193940 36 H 4.792727 3.970001 5.478159 3.099269 5.152526 37 H 3.834289 4.668228 7.096918 3.841208 5.928413 38 H 5.211162 4.581479 6.361579 0.972319 2.492379 39 H 6.448611 4.490774 4.494516 2.324292 3.866883 40 H 6.940282 2.571228 2.606958 5.834925 5.072625 41 H 8.342747 5.191402 2.596014 4.751950 5.410399 42 H 5.805418 3.106795 5.822024 4.844733 2.128835 43 H 2.454234 6.804455 11.093916 6.153113 6.665275 44 H 8.042150 6.160188 6.756804 4.640648 3.128827 45 H 4.446120 8.707982 12.661336 7.039740 8.055939 46 H 4.891284 7.368324 10.096527 3.867773 5.866027 47 H 6.788082 10.848346 14.510088 8.485792 9.698863 48 H 7.106961 9.826711 12.352717 6.131579 7.994548 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967693 2.255850 0.000000 9 N 7.609551 10.663834 12.730635 0.000000 10 C 3.197272 2.982263 4.422398 10.315728 0.000000 11 C 2.488972 4.473402 5.861997 10.038161 1.558814 12 C 3.532722 2.428374 3.602884 10.317848 1.548875 13 C 4.647929 3.362819 4.199098 11.764851 1.535958 14 C 3.030566 5.405562 6.924606 10.115402 2.552607 15 C 1.295926 4.929147 6.480433 8.866422 2.545180 16 C 5.505950 4.193952 4.366846 12.869795 2.575182 17 C 5.471194 3.661121 4.525567 12.154464 2.547076 18 C 1.378695 6.016332 7.784961 6.865582 4.404421 19 C 6.838836 5.091019 4.839903 14.169359 3.864693 20 C 6.810633 4.649405 4.983365 13.511659 3.841328 21 C 6.033567 2.199838 1.321850 12.262881 3.532248 22 C 2.313114 6.493651 7.967139 7.770316 4.786895 23 C 7.377817 5.257279 5.110508 14.437721 4.329266 24 C 2.456036 6.720779 8.646517 5.390158 5.504961 25 C 6.433112 1.322148 1.354853 11.768152 4.084450 26 C 3.735058 7.952297 9.793089 4.831895 6.808661 27 C 2.834900 6.440444 8.542253 4.834452 5.529396 28 C 4.871594 8.793501 10.714929 3.509022 7.898500 29 C 4.217820 7.448533 9.580820 3.511582 6.821626 30 C 5.066451 8.570413 10.619592 2.595381 7.905912 31 C 6.468037 9.698404 11.763414 1.159612 9.226408 32 H 3.327088 4.964030 5.975620 10.936278 2.141833 33 H 2.941002 2.716486 4.200885 9.325695 2.162366 34 H 3.963700 3.304068 3.917953 10.955828 2.197213 35 H 2.798414 5.327313 7.104887 9.326715 2.824706 36 H 4.063840 5.509702 6.830682 11.074541 2.769647 37 H 3.273946 6.411379 7.882705 10.188201 3.500171 38 H 3.758886 2.000151 4.091341 9.619183 1.934403 39 H 5.238665 3.566880 4.853742 11.448876 2.708105 40 H 7.575187 5.908117 5.357123 15.012313 4.726863 41 H 7.550840 5.240326 5.595417 13.920323 4.710302 42 H 6.355521 3.227542 2.150855 12.858439 3.921036 43 H 3.355244 7.340112 8.712082 7.736561 5.803124 44 H 7.158303 2.101011 2.148986 11.969075 4.924217 45 H 4.091362 8.411443 10.104173 5.634152 7.119308 46 H 2.461066 5.629317 7.798291 5.654205 4.722917 47 H 5.835867 9.773888 11.635171 3.488798 8.888249 48 H 4.850068 7.532962 9.720997 3.493038 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525521 2.529297 0.000000 14 C 1.532055 3.908652 3.081561 0.000000 15 C 1.507025 2.892269 3.867346 2.493819 0.000000 16 C 3.173012 3.085691 1.393389 3.859423 4.490454 17 C 3.557827 3.644802 1.394751 3.618229 4.906223 18 C 3.671335 4.390762 5.883860 4.291001 2.217238 19 C 4.450755 4.387595 2.448620 4.880432 5.828769 20 C 4.735812 4.804309 2.438019 4.683199 6.161372 21 C 4.826918 2.529375 3.452453 6.031741 5.404830 22 C 3.915543 4.534745 6.174735 4.771415 2.436475 23 C 5.073285 5.078190 2.793415 5.202010 6.525053 24 C 4.936922 5.496847 7.012078 5.346376 3.584050 25 C 5.612067 3.472980 4.080609 6.529606 6.168960 26 C 6.158958 6.675957 8.318078 6.586651 4.723080 27 C 5.214414 5.678871 6.994703 5.425116 4.119270 28 C 7.350360 7.785762 9.413001 7.668712 5.971556 29 C 6.575381 6.946458 8.261458 6.692274 5.504190 30 C 7.531142 7.905129 9.390062 7.716539 6.299791 31 C 8.911608 9.227528 10.690915 9.029898 7.717183 32 H 1.093884 2.827329 2.628893 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175631 2.618883 34 H 2.743001 1.089171 2.866606 4.223855 3.054081 35 H 2.164646 4.179442 3.549301 1.090393 2.748827 36 H 2.171201 4.246905 2.712317 1.092620 3.446459 37 H 2.164334 4.705797 4.022625 1.092554 2.726853 38 H 3.222408 2.419339 2.720797 3.771887 3.750703 39 H 3.737913 3.885613 2.128409 3.606926 4.928003 40 H 5.167162 5.066205 3.424111 5.667723 6.473077 41 H 5.614687 5.714461 3.422377 5.379459 7.016622 42 H 4.981799 2.865562 3.745364 6.269506 5.555487 43 H 4.951031 5.405474 7.173814 5.815564 3.496365 44 H 6.468582 4.456013 4.879418 7.253672 7.021186 45 H 6.341026 6.897337 8.601453 6.865052 4.848799 46 H 4.564508 5.031210 6.130401 4.701220 3.713341 47 H 8.288518 8.712963 10.405916 8.628131 6.867543 48 H 7.040394 7.345931 8.495964 7.042671 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623584 6.791230 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755070 1.390403 8.129548 2.423753 0.000000 21 C 3.491749 4.159110 6.818421 4.215559 4.791881 22 C 6.646796 7.273682 1.367406 8.001192 8.542293 23 C 2.365358 2.384783 8.629906 1.386161 1.385113 24 C 7.890911 7.762433 1.475678 9.245004 9.135359 25 C 4.666024 4.190040 7.299447 5.280006 4.851726 26 C 9.115340 9.127093 2.510762 10.481135 10.494476 27 C 8.058936 7.517310 2.482092 9.366385 8.896020 28 C 10.301875 10.113297 3.780893 11.660626 11.493865 29 C 9.375990 8.681283 3.761776 10.665399 10.048621 30 C 10.420915 9.916492 4.270238 11.746657 11.294459 31 C 11.767712 11.135091 5.705982 13.078520 12.502731 32 H 2.754503 3.835478 4.311138 3.979365 4.804524 33 H 4.136650 4.474073 3.596604 5.461208 5.726625 34 H 2.925435 4.168182 4.666856 4.207796 5.167331 35 H 4.583809 3.832168 4.100566 5.607199 4.993640 36 H 3.406233 2.990231 5.353789 4.191213 3.845339 37 H 4.579320 4.618838 4.323574 5.545394 5.575169 38 H 3.999824 2.888770 4.900296 5.050715 4.202137 39 H 3.348937 1.083056 6.579392 3.865515 2.147201 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838071 2.163535 8.897327 3.398482 1.083084 42 H 3.389158 4.640268 7.065910 4.039968 5.153799 43 H 7.562935 8.310611 2.211318 8.906858 9.566117 44 H 5.551178 4.730315 8.029468 6.047674 5.283380 45 H 9.255995 9.530183 2.741045 10.622076 10.870134 46 H 7.278565 6.543912 2.668203 8.543993 7.914403 47 H 11.243190 11.149538 4.656573 12.609540 12.527827 48 H 9.700015 8.750820 4.629251 10.935667 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793919 8.835901 0.000000 24 C 7.817025 2.539588 9.776608 0.000000 25 C 2.088616 7.704309 5.338464 7.997328 0.000000 26 C 8.938970 3.035940 11.084367 1.399933 9.195453 27 C 7.884301 3.763272 9.710480 1.399827 7.702770 28 C 9.965325 4.416115 12.180643 2.421252 10.009217 29 C 9.027890 4.946909 10.939486 2.420815 8.652393 30 C 10.006999 5.211786 12.117220 2.794780 9.764402 31 C 11.236800 6.623739 13.388198 4.230548 10.841770 32 H 4.831087 4.224015 4.836639 5.693118 5.969591 33 H 3.243406 3.829506 6.113360 4.585546 3.882363 34 H 2.647156 4.489161 5.156193 5.921523 4.135070 35 H 6.336582 4.874090 5.750329 4.904316 6.507980 36 H 6.022265 5.793399 4.349336 6.405502 6.493229 37 H 6.910323 4.662599 5.961433 5.391938 7.551027 38 H 3.710291 5.646812 5.099105 5.568631 3.194230 39 H 4.615865 7.252675 3.371002 7.380104 4.214265 40 H 4.697737 8.506252 2.160709 9.964713 6.002119 41 H 5.603684 9.413096 2.143075 9.806593 5.336369 42 H 1.080393 6.910505 4.872193 8.184711 3.148068 43 H 7.604659 1.079786 9.805184 2.944075 8.506711 44 H 3.132450 8.545021 5.901564 8.591565 1.080254 45 H 9.156171 2.749303 11.340009 2.161333 9.637421 46 H 7.197652 4.021169 8.793295 2.144979 6.899035 47 H 10.865002 5.081479 13.177748 3.404590 10.970309 48 H 9.296429 5.885197 11.079635 3.404221 8.682655 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399458 1.398964 0.000000 31 C 3.720737 3.722356 2.454245 2.455532 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726478 4.789520 6.796215 6.025005 6.925627 34 H 6.986979 6.324511 8.191593 7.632506 8.477393 35 H 6.201708 4.737550 7.149412 5.917437 7.029279 36 H 7.666865 6.402982 8.731533 7.639932 8.721942 37 H 6.497219 5.641522 7.608482 6.888008 7.781192 38 H 6.926354 5.151298 7.762807 6.223353 7.459311 39 H 8.772869 6.957407 9.651410 8.028820 9.322660 40 H 11.143018 10.193596 12.371242 11.519810 12.545813 41 H 11.188283 9.440393 12.115179 10.514603 11.810775 42 H 9.238849 8.418553 10.348200 9.620559 10.522983 43 H 2.934096 4.300164 4.263567 5.301778 5.288126 44 H 9.792658 8.146990 10.498747 8.976934 10.127232 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405646 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238683 3.322205 0.000000 34 H 9.840994 2.599022 1.779351 0.000000 35 H 8.278157 3.058740 4.261114 4.720130 0.000000 36 H 10.008278 2.496804 4.737952 4.537818 1.776506 37 H 9.099708 2.478574 4.893221 4.857087 1.774728 38 H 8.624282 4.034606 2.557304 3.475649 3.466682 39 H 10.472437 4.285700 4.507769 4.622794 3.501459 40 H 13.904327 4.514569 6.141128 4.681955 6.487687 41 H 12.955639 5.777850 6.575296 6.168826 5.545167 42 H 11.801529 4.751540 3.639204 2.544052 6.733984 43 H 6.629023 5.160644 4.661189 5.263385 5.932409 44 H 11.108837 6.907175 4.771610 5.186597 7.116733 45 H 4.584772 6.835426 5.986974 7.042425 6.638856 46 H 4.601057 5.573715 4.243885 5.789888 3.927049 47 H 2.673484 8.952193 7.713033 9.050998 8.152412 48 H 2.675299 8.048722 6.475244 8.136737 6.159147 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807581 0.000000 39 H 3.114182 4.662184 2.413476 0.000000 40 H 5.007808 6.207921 6.026115 4.947820 0.000000 41 H 4.500199 6.268633 4.752593 2.497631 4.296163 42 H 6.248683 7.041149 4.525516 5.267174 4.289694 43 H 6.833328 5.630704 6.634510 8.310796 9.344189 44 H 7.180132 8.307859 3.719398 4.592619 6.800045 45 H 7.953072 6.665718 7.481922 9.286307 11.196322 46 H 5.601859 5.076263 4.192837 5.928586 9.423359 47 H 9.703387 8.498841 8.809613 10.713115 13.283098 48 H 7.904879 7.330850 6.277398 7.993177 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055552 0.000000 43 H 10.456070 7.579673 0.000000 44 H 5.570319 4.163439 9.350223 0.000000 45 H 11.633137 9.333735 2.299870 10.316062 0.000000 46 H 8.415276 7.800390 4.763205 7.314324 4.292756 47 H 13.169175 11.201599 4.722876 11.469444 2.457479 48 H 10.449410 9.982967 6.317882 8.884009 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411815284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990105615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2396 905. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2340 1725. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000142 -0.000001838 -0.000001419 2 9 -0.000000012 -0.000001163 -0.000000751 3 9 0.000000031 0.000000946 -0.000000152 4 8 -0.000000144 0.000000655 -0.000000062 5 7 0.000000239 -0.000001009 0.000001777 6 7 0.000000541 -0.000000430 -0.000000698 7 7 0.000000325 0.000000397 0.000002048 8 7 0.000000079 -0.000000101 0.000002606 9 7 0.000000099 0.000001277 0.000000271 10 6 0.000000173 0.000000078 0.000000466 11 6 -0.000000240 -0.000000066 -0.000000722 12 6 -0.000000082 -0.000000489 0.000000562 13 6 -0.000000023 0.000000330 -0.000000643 14 6 0.000000104 0.000000260 -0.000002108 15 6 0.000000033 -0.000000637 -0.000000628 16 6 -0.000000254 -0.000000572 0.000000485 17 6 -0.000000248 0.000001305 -0.000000017 18 6 -0.000000492 -0.000000557 -0.000001045 19 6 0.000000422 -0.000000175 -0.000000211 20 6 -0.000000224 0.000001470 0.000000138 21 6 0.000000241 -0.000001135 0.000001757 22 6 0.000000491 -0.000001790 -0.000000795 23 6 -0.000000076 0.000000820 -0.000000528 24 6 0.000000025 -0.000000375 -0.000000471 25 6 -0.000000776 0.000000240 0.000003206 26 6 0.000000398 -0.000000820 -0.000000568 27 6 -0.000000091 0.000000635 -0.000000643 28 6 -0.000000137 -0.000000780 0.000000107 29 6 -0.000000207 0.000000875 0.000000242 30 6 0.000000201 0.000000718 -0.000000525 31 6 -0.000000491 0.000000662 0.000000311 32 1 0.000000209 -0.000000720 -0.000001342 33 1 -0.000000065 -0.000000799 0.000000879 34 1 0.000000066 -0.000001445 0.000000407 35 1 -0.000000052 0.000001213 -0.000001442 36 1 -0.000000001 0.000000963 -0.000001705 37 1 -0.000000109 0.000000435 -0.000002306 38 1 -0.000000069 0.000001038 0.000000988 39 1 0.000000070 0.000001818 0.000000299 40 1 0.000000007 -0.000000795 -0.000000487 41 1 -0.000000197 0.000002185 0.000000067 42 1 0.000000004 -0.000001414 0.000001745 43 1 0.000000201 -0.000002242 -0.000001068 44 1 0.000000053 0.000000769 0.000003318 45 1 0.000000098 -0.000001533 -0.000001100 46 1 0.000000066 0.000000950 0.000000087 47 1 0.000000113 -0.000000870 -0.000000605 48 1 -0.000000157 0.000001716 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000115 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 19 68 DE= 1.09D-11 DEPred=-4.00D-11 R=-2.73D-01 Trust test=-2.73D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00173 0.00283 0.00325 0.00471 0.00595 Eigenvalues --- 0.00750 0.01046 0.01236 0.01505 0.01622 Eigenvalues --- 0.01752 0.01846 0.02016 0.02079 0.02102 Eigenvalues --- 0.02151 0.02161 0.02180 0.02193 0.02209 Eigenvalues --- 0.02212 0.02224 0.02234 0.02251 0.02273 Eigenvalues --- 0.02287 0.02294 0.02333 0.02346 0.02506 Eigenvalues --- 0.02539 0.02812 0.02992 0.03634 0.03849 Eigenvalues --- 0.04940 0.05150 0.05246 0.05573 0.05633 Eigenvalues --- 0.05702 0.05829 0.06412 0.06538 0.06912 Eigenvalues --- 0.08115 0.08166 0.08393 0.09376 0.12403 Eigenvalues --- 0.13327 0.14604 0.15107 0.15920 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16027 0.16125 0.16148 0.16375 0.17105 Eigenvalues --- 0.17842 0.19150 0.20672 0.21893 0.22171 Eigenvalues --- 0.22724 0.22789 0.23066 0.23908 0.24173 Eigenvalues --- 0.24211 0.24647 0.24690 0.24964 0.25007 Eigenvalues --- 0.25226 0.25620 0.25927 0.26954 0.27666 Eigenvalues --- 0.28623 0.29519 0.30170 0.31094 0.31607 Eigenvalues --- 0.32546 0.32784 0.33306 0.34138 0.34521 Eigenvalues --- 0.34566 0.34713 0.34828 0.34941 0.35131 Eigenvalues --- 0.35469 0.35478 0.35497 0.35615 0.35667 Eigenvalues --- 0.35768 0.35880 0.35947 0.36083 0.36447 Eigenvalues --- 0.36940 0.40224 0.41487 0.42212 0.42480 Eigenvalues --- 0.43035 0.43448 0.44455 0.45804 0.46551 Eigenvalues --- 0.46606 0.46922 0.47266 0.47815 0.47838 Eigenvalues --- 0.48103 0.49578 0.50501 0.50670 0.51860 Eigenvalues --- 0.52881 0.53452 0.54700 0.55828 0.61025 Eigenvalues --- 0.63392 0.65385 1.27875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.39458960D-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= 1.72888833D-03 Quartic linear search produced a step of -0.63623. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60536 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89516 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 0.00000 2.26905 A6 1.95396 0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90908 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 -0.00000 0.00000 -0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 0.00000 1.85645 A18 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 -0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 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1.92150 A58 2.11194 0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 -0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 -0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D111 3.12262 0.00000 -0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.378821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716850 2.594898 2 9 0 -3.549015 -0.961911 1.776656 3 9 0 -6.994111 -0.947355 -1.385874 4 8 0 -0.814750 0.224933 -1.275968 5 7 0 -2.101908 2.015402 0.698692 6 7 0 1.550929 -1.060922 0.252291 7 7 0 -1.836193 2.723541 -0.423171 8 7 0 -3.642095 3.569135 0.631604 9 7 0 8.616249 1.014743 -1.665556 10 6 0 -1.510496 -0.227560 -0.142381 11 6 0 -0.881037 -1.589886 0.279219 12 6 0 -1.350839 0.812432 0.994254 13 6 0 -2.997673 -0.432036 -0.467444 14 6 0 -0.814493 -2.562922 -0.902292 15 6 0 0.484313 -1.420832 0.894334 16 6 0 -3.942820 -0.785196 0.493550 17 6 0 -3.470374 -0.263525 -1.768784 18 6 0 2.651575 -0.990966 1.079624 19 6 0 -5.287141 -0.963920 0.218976 20 6 0 -4.810639 -0.433398 -2.097502 21 6 0 -3.185556 2.525985 1.302945 22 6 0 2.407047 -1.309662 2.386696 23 6 0 -5.697943 -0.780528 -1.092151 24 6 0 3.945298 -0.575424 0.504094 25 6 0 -2.786450 3.642803 -0.416284 26 6 0 5.143788 -0.717340 1.213526 27 6 0 3.978007 -0.023403 -0.781875 28 6 0 6.346647 -0.308176 0.660821 29 6 0 5.176110 0.387178 -1.344917 30 6 0 6.366444 0.247971 -0.623233 31 6 0 7.610793 0.671966 -1.200517 32 1 0 -1.537708 -2.008212 1.047573 33 1 0 -0.294342 1.072310 1.085276 34 1 0 -1.710237 0.424346 1.946365 35 1 0 -0.148916 -2.172579 -1.672745 36 1 0 -1.807659 -2.710406 -1.333207 37 1 0 -0.435146 -3.531222 -0.567383 38 1 0 -0.997087 1.175220 -1.371422 39 1 0 -2.754330 0.001209 -2.537035 40 1 0 -5.985200 -1.234293 1.000753 41 1 0 -5.166148 -0.300232 -3.111874 42 1 0 -3.593513 2.113618 2.214413 43 1 0 3.090654 -1.315266 3.222512 44 1 0 -2.856887 4.391250 -1.192051 45 1 0 5.146228 -1.162880 2.202335 46 1 0 3.049904 0.079676 -1.331675 47 1 0 7.271341 -0.422520 1.214932 48 1 0 5.194724 0.816516 -2.340226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443016 0.000000 3 F 8.743276 4.676589 0.000000 4 O 4.605392 4.266535 6.290536 0.000000 5 N 5.066710 3.481453 6.087446 2.960040 0.000000 6 N 2.560455 5.323807 8.701390 3.096035 4.796484 7 N 5.960360 4.621207 6.403623 2.830840 1.353013 8 N 7.148880 4.674418 5.975358 4.776652 2.188781 9 N 9.351762 12.796470 15.735672 9.472028 11.021337 10 C 3.851070 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123264 6.368285 2.390935 3.829437 12 C 3.658188 2.931284 6.372470 2.405505 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855209 14 C 3.924396 4.149411 6.405590 2.812787 5.018131 15 C 1.746808 4.154135 7.832647 3.017667 4.305173 16 C 5.227561 1.353762 3.587325 3.733146 3.357736 17 C 6.243756 3.614426 3.609843 2.744777 3.626934 18 C 2.535818 6.239713 9.955895 4.363787 5.637283 19 C 6.533470 2.333978 2.342982 4.863180 4.387732 20 C 7.389971 4.108542 2.353320 4.132245 4.599190 21 C 5.931033 3.538633 5.813684 4.191223 1.341681 22 C 1.716823 5.997313 10.136337 5.113714 5.851161 23 C 7.488398 3.588989 1.339461 4.989020 4.894467 24 C 3.983695 7.611406 11.107699 5.144632 6.581713 25 C 7.093345 5.156925 6.301909 4.038377 2.088110 26 C 4.710919 8.714457 12.415248 6.526073 7.760995 27 C 4.967477 8.005182 11.027506 4.824554 6.581351 28 C 6.084588 9.979808 13.511969 7.437806 8.762335 29 C 6.286458 9.364404 12.243240 5.993453 7.732852 30 C 6.762838 10.273247 13.435581 7.210834 8.751244 31 C 8.194579 11.665094 14.695570 8.437730 9.987410 32 H 2.779036 2.381526 6.067901 3.302794 4.077929 33 H 3.339722 3.899866 7.421087 2.562098 2.075130 34 H 3.327039 2.309029 6.395678 3.350387 2.059503 35 H 4.385496 4.992469 6.959897 2.519688 5.193946 36 H 4.792738 3.969987 5.478175 3.099252 5.152519 37 H 3.834306 4.668197 7.096923 3.841210 5.928413 38 H 5.211139 4.581491 6.361590 0.972319 2.492370 39 H 6.448614 4.490774 4.494517 2.324288 3.866854 40 H 6.940280 2.571228 2.606956 5.834926 5.072643 41 H 8.342756 5.191402 2.596015 4.751949 5.410374 42 H 5.805426 3.106846 5.822000 4.844731 2.128836 43 H 2.454235 6.804452 11.093920 6.153106 6.665262 44 H 8.042126 6.160243 6.756841 4.640643 3.128827 45 H 4.446119 8.707976 12.661340 7.039735 8.055923 46 H 4.891285 7.368335 10.096532 3.867784 5.866054 47 H 6.788082 10.848345 14.510092 8.485791 9.698854 48 H 7.106961 9.826723 12.352721 6.131589 7.994572 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663820 12.730627 0.000000 10 C 3.197277 2.982267 4.422404 10.315733 0.000000 11 C 2.488973 4.473403 5.862006 10.038161 1.558814 12 C 3.532735 2.428374 3.602885 10.317866 1.548875 13 C 4.647934 3.362835 4.199113 11.764855 1.535959 14 C 3.030559 5.405564 6.924615 10.115392 2.552607 15 C 1.295926 4.929138 6.480435 8.866422 2.545180 16 C 5.505952 4.193983 4.366886 12.869800 2.575183 17 C 5.471204 3.661118 4.525553 12.154468 2.547077 18 C 1.378694 6.016314 7.784956 6.865582 4.404421 19 C 6.838839 5.091047 4.839940 14.169362 3.864693 20 C 6.810643 4.649406 4.983351 13.511662 3.841329 21 C 6.033577 2.199837 1.321850 12.262889 3.532251 22 C 2.313114 6.493626 7.967128 7.770315 4.786891 23 C 7.377824 5.257294 5.110519 14.437724 4.329266 24 C 2.456036 6.720761 8.646512 5.390158 5.504964 25 C 6.433107 1.322148 1.354853 11.768132 4.084456 26 C 3.735058 7.952269 9.793072 4.831895 6.808662 27 C 2.834899 6.440443 8.542261 4.834452 5.529404 28 C 4.871594 8.793476 10.714913 3.509023 7.898502 29 C 4.217820 7.448531 9.580826 3.511581 6.821635 30 C 5.066451 8.570398 10.619586 2.595381 7.905918 31 C 6.468037 9.698390 11.763407 1.159612 9.226414 32 H 3.327087 4.964038 5.975640 10.936277 2.141835 33 H 2.941015 2.716484 4.200881 9.325719 2.162368 34 H 3.963724 3.304068 3.917955 10.955859 2.197211 35 H 2.798395 5.327319 7.104900 9.326692 2.824715 36 H 4.063830 5.509697 6.830686 11.074523 2.769639 37 H 3.273950 6.411381 7.882713 10.188206 3.500170 38 H 3.758877 2.000145 4.091334 9.619173 1.934405 39 H 5.238675 3.566860 4.853709 11.448878 2.708103 40 H 7.575189 5.908153 5.357175 15.012318 4.726864 41 H 7.550853 5.240318 5.595388 13.920326 4.710303 42 H 6.355542 3.227542 2.150854 12.858460 3.921040 43 H 3.355244 7.340081 8.712066 7.736560 5.803119 44 H 7.158292 2.101010 2.148987 11.969038 4.924224 45 H 4.091362 8.411407 10.104147 5.634152 7.119305 46 H 2.461064 5.629329 7.798310 5.654204 4.722930 47 H 5.835868 9.773857 11.635149 3.488798 8.888250 48 H 4.850067 7.532970 9.721011 3.493037 7.133063 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859419 4.490453 17 C 3.557840 3.644790 1.394750 3.618251 4.906232 18 C 3.671335 4.390769 5.883862 4.290998 2.217238 19 C 4.450755 4.387591 2.448620 4.880434 5.828770 20 C 4.735825 4.804296 2.438019 4.683223 6.161382 21 C 4.826926 2.529375 3.452457 6.031748 5.404837 22 C 3.915544 4.534742 6.174735 4.771418 2.436475 23 C 5.073293 5.078180 2.793414 5.202024 6.525059 24 C 4.936922 5.496859 7.012081 5.346370 3.584050 25 C 5.612072 3.472980 4.080630 6.529612 6.168955 26 C 6.158959 6.675962 8.318080 6.586651 4.723081 27 C 5.214413 5.678896 6.994710 5.425101 4.119270 28 C 7.350361 7.785770 9.413003 7.668711 5.971556 29 C 6.575380 6.946483 8.261465 6.692259 5.504190 30 C 7.531142 7.905146 9.390067 7.716530 6.299791 31 C 8.911608 9.227545 10.690919 9.029888 7.717183 32 H 1.093884 2.827330 2.628899 2.152375 2.111176 33 H 2.842750 1.091791 3.461502 4.175631 2.618878 34 H 2.743005 1.089171 2.866593 4.223858 3.054096 35 H 2.164646 4.179448 3.549318 1.090393 2.748817 36 H 2.171201 4.246899 2.712314 1.092620 3.446459 37 H 2.164334 4.705798 4.022622 1.092554 2.726861 38 H 3.222405 2.419334 2.720807 3.771887 3.750691 39 H 3.737927 3.885598 2.128408 3.606954 4.928012 40 H 5.167160 5.066204 3.424111 5.667720 6.473077 41 H 5.614704 5.714446 3.422377 5.379491 7.016634 42 H 4.981812 2.865565 3.745362 6.269516 5.555503 43 H 4.951031 5.405469 7.173813 5.815568 3.496365 44 H 6.468587 4.456013 4.879443 7.253678 7.021176 45 H 6.341028 6.897333 8.601452 6.865059 4.848800 46 H 4.564506 5.031244 6.130410 4.701198 3.713340 47 H 8.288520 8.712967 10.405918 8.628133 6.867544 48 H 7.040392 7.345962 8.495973 7.042651 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791235 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755072 1.390404 8.129554 2.423753 0.000000 21 C 3.491774 4.159087 6.818425 4.215576 4.791856 22 C 6.646795 7.273686 1.367406 8.001193 8.542299 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890914 7.762438 1.475678 9.245007 9.135365 25 C 4.666065 4.190036 7.299430 5.280048 4.851727 26 C 9.115340 9.127098 2.510762 10.481136 10.494482 27 C 8.058942 7.517316 2.482092 9.366390 8.896026 28 C 10.301876 10.113302 3.780893 11.660628 11.493870 29 C 9.375997 8.681288 3.761776 10.665405 10.048626 30 C 10.420919 9.916496 4.270238 11.746661 11.294463 31 C 11.767717 11.135094 5.705981 13.078524 12.502735 32 H 2.754501 3.835493 4.311138 3.979368 4.804541 33 H 4.136649 4.474069 3.596606 5.461204 5.726620 34 H 2.925422 4.168163 4.666878 4.207778 5.167308 35 H 4.583816 3.832205 4.100548 5.607212 4.993679 36 H 3.406228 2.990247 5.353784 4.191215 3.845360 37 H 4.579303 4.618855 4.323585 5.545382 5.575187 38 H 3.999837 2.888777 4.900278 5.050728 4.202145 39 H 3.348938 1.083056 6.579396 3.865514 2.147202 40 H 2.151803 3.864851 8.640562 1.082387 3.408843 41 H 3.838073 2.163536 8.897335 3.398483 1.083084 42 H 3.389175 4.640241 7.065927 4.039973 5.153766 43 H 7.562934 8.310613 2.211319 8.906858 9.566121 44 H 5.551225 4.730319 8.029441 6.047725 5.283391 45 H 9.255993 9.530187 2.741045 10.622076 10.870140 46 H 7.278574 6.543919 2.668203 8.544000 7.914409 47 H 11.243191 11.149542 4.656574 12.609541 12.527832 48 H 9.700025 8.750826 4.629251 10.935674 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793912 8.835905 0.000000 24 C 7.817031 2.539588 9.776612 0.000000 25 C 2.088616 7.704286 5.338486 7.997310 0.000000 26 C 8.938967 3.035939 11.084371 1.399933 9.195423 27 C 7.884319 3.763273 9.710485 1.399827 7.702766 28 C 9.965323 4.416114 12.180647 2.421252 10.009188 29 C 9.027908 4.946909 10.939491 2.420815 8.652388 30 C 10.007008 5.211786 12.117224 2.794780 9.764383 31 C 11.236807 6.623738 13.388201 4.230548 10.841750 32 H 4.831103 4.224016 4.836650 5.693118 5.969607 33 H 3.243403 3.829489 6.113354 4.585559 3.882360 34 H 2.647157 4.489176 5.156170 5.921550 4.135070 35 H 6.336593 4.874078 5.750356 4.904296 6.507991 36 H 6.022266 5.793403 4.349350 6.405493 6.493230 37 H 6.910328 4.662616 5.961437 5.391947 7.551033 38 H 3.710283 5.646789 5.099116 5.568616 3.194225 39 H 4.615831 7.252678 3.371002 7.380108 4.214240 40 H 4.697767 8.506253 2.160709 9.964716 6.002171 41 H 5.603648 9.413103 2.143075 9.806600 5.336356 42 H 1.080393 6.910518 4.872173 8.184730 3.148067 43 H 7.604653 1.079786 9.805187 2.944075 8.506681 44 H 3.132450 8.544989 5.901598 8.591535 1.080254 45 H 9.156159 2.749299 11.340012 2.161333 9.637382 46 H 7.197680 4.021170 8.793301 2.144979 6.899046 47 H 10.864995 5.081477 13.177751 3.404591 10.970273 48 H 9.296454 5.885199 11.079640 3.404221 8.682660 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140803 8.074821 7.519126 8.387941 33 H 5.726479 4.789552 6.796222 6.025039 6.925649 34 H 6.986999 6.324547 8.191617 7.632542 8.477424 35 H 6.201693 4.737521 7.149396 5.917409 7.029256 36 H 7.666863 6.402960 8.731527 7.639908 8.721927 37 H 6.497237 5.641519 7.608497 6.888006 7.781198 38 H 6.926333 5.151294 7.762789 6.223349 7.459300 39 H 8.772873 6.957411 9.651413 8.028823 9.322663 40 H 11.143020 10.193602 12.371244 11.519817 12.545817 41 H 11.188291 9.440398 12.115186 10.514608 11.810780 42 H 9.238860 8.418582 10.348213 9.620588 10.523004 43 H 2.934093 4.300166 4.263565 5.301778 5.288125 44 H 9.792615 8.146974 10.498703 8.976915 10.127198 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238706 3.322197 0.000000 34 H 9.841025 2.599025 1.779351 0.000000 35 H 8.278135 3.058740 4.261119 4.720137 0.000000 36 H 10.008261 2.496811 4.737946 4.537813 1.776506 37 H 9.099713 2.478566 4.893222 4.857088 1.774729 38 H 8.624272 4.034607 2.557305 3.475644 3.466691 39 H 10.472439 4.285716 4.507764 4.622775 3.501505 40 H 13.904331 4.514569 6.141126 4.681941 6.487695 41 H 12.955643 5.777870 6.575290 6.168802 5.545214 42 H 11.801550 4.751562 3.639204 2.544056 6.733998 43 H 6.629022 5.160645 4.661169 5.263397 5.932397 44 H 11.108801 6.907190 4.771605 5.186597 7.116743 45 H 4.584772 6.835427 5.986961 7.042437 6.638847 46 H 4.601056 5.573713 4.243932 5.789929 3.927013 47 H 2.673484 8.952194 7.713034 9.051018 8.152399 48 H 2.675298 8.048720 6.475287 8.136777 6.159115 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807583 0.000000 39 H 3.114200 4.662211 2.413475 0.000000 40 H 5.007806 6.207901 6.026130 4.947820 0.000000 41 H 4.500227 6.268661 4.752600 2.497633 4.296163 42 H 6.248687 7.041158 4.525510 5.267139 4.289714 43 H 6.833335 5.630723 6.634484 8.310796 9.344190 44 H 7.180134 8.307865 3.719393 4.592599 6.800108 45 H 7.953078 6.665743 7.481896 9.286310 11.196321 46 H 5.601829 5.076249 4.192843 5.928591 9.423367 47 H 9.703386 8.498861 8.809592 10.713118 13.283100 48 H 7.904849 7.330841 6.277401 7.993180 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055509 0.000000 43 H 10.456076 7.579683 0.000000 44 H 5.570315 4.163438 9.350184 0.000000 45 H 11.633146 9.333738 2.299863 10.316010 0.000000 46 H 8.415281 7.800427 4.763208 7.314325 4.292755 47 H 13.169182 11.201608 4.722872 11.469392 2.457479 48 H 10.449413 9.983002 6.317884 8.884001 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6404617246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5982908216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000292 -0.000001949 -0.000001247 2 9 0.000000119 -0.000001289 -0.000000233 3 9 -0.000000121 0.000000933 -0.000000254 4 8 0.000000090 0.000000924 0.000000395 5 7 0.000000092 -0.000000288 0.000001635 6 7 0.000000010 -0.000000026 -0.000000861 7 7 -0.000000111 0.000000490 0.000001980 8 7 0.000000181 -0.000000613 0.000002890 9 7 -0.000000094 0.000001180 0.000000351 10 6 -0.000000114 0.000000049 -0.000000236 11 6 0.000000051 -0.000000237 -0.000001160 12 6 0.000000108 -0.000000953 0.000000799 13 6 -0.000000043 0.000000433 -0.000000056 14 6 -0.000000088 0.000000696 -0.000001603 15 6 -0.000000189 -0.000000677 -0.000000794 16 6 0.000000109 -0.000000261 -0.000000543 17 6 -0.000000004 0.000001100 0.000000133 18 6 0.000000309 -0.000000882 -0.000000517 19 6 -0.000000141 -0.000000163 -0.000000359 20 6 -0.000000061 0.000001396 -0.000000009 21 6 -0.000000235 -0.000000786 0.000002098 22 6 0.000000007 -0.000001623 -0.000001074 23 6 0.000000015 0.000000751 -0.000000158 24 6 0.000000031 -0.000000389 -0.000000548 25 6 0.000000058 0.000000020 0.000002614 26 6 0.000000008 -0.000000866 -0.000000776 27 6 0.000000021 0.000000576 -0.000000068 28 6 0.000000067 -0.000000354 -0.000000807 29 6 0.000000106 0.000000987 0.000000166 30 6 0.000000010 0.000000405 -0.000000002 31 6 -0.000000256 0.000000794 0.000000259 32 1 0.000000031 -0.000000760 -0.000001235 33 1 0.000000134 -0.000000734 0.000000806 34 1 0.000000115 -0.000001381 0.000000502 35 1 -0.000000107 0.000001167 -0.000001486 36 1 -0.000000058 0.000000889 -0.000001744 37 1 0.000000032 0.000000367 -0.000002432 38 1 -0.000000179 0.000000901 0.000000891 39 1 -0.000000174 0.000001740 0.000000205 40 1 0.000000054 -0.000000699 -0.000000476 41 1 -0.000000140 0.000002131 0.000000128 42 1 0.000000155 -0.000001608 0.000001763 43 1 0.000000145 -0.000002306 -0.000001047 44 1 -0.000000118 0.000000799 0.000003338 45 1 0.000000125 -0.000001634 -0.000000990 46 1 -0.000000119 0.000000981 -0.000000063 47 1 0.000000021 -0.000000911 -0.000000610 48 1 -0.000000147 0.000001681 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000113 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 69 DE= 2.55D-11 DEPred=-1.38D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00098 0.00277 0.00309 0.00437 0.00628 Eigenvalues --- 0.00756 0.01064 0.01248 0.01507 0.01623 Eigenvalues --- 0.01823 0.01849 0.02021 0.02079 0.02102 Eigenvalues --- 0.02151 0.02161 0.02179 0.02194 0.02210 Eigenvalues --- 0.02213 0.02226 0.02233 0.02251 0.02275 Eigenvalues --- 0.02287 0.02300 0.02333 0.02362 0.02518 Eigenvalues --- 0.02538 0.02817 0.03041 0.03647 0.03873 Eigenvalues --- 0.04953 0.05134 0.05224 0.05562 0.05633 Eigenvalues --- 0.05703 0.05949 0.06427 0.06597 0.06966 Eigenvalues --- 0.08089 0.08176 0.08393 0.09421 0.12328 Eigenvalues --- 0.13936 0.14930 0.15144 0.15913 0.15990 Eigenvalues --- 0.15998 0.16001 0.16004 0.16011 0.16018 Eigenvalues --- 0.16027 0.16103 0.16148 0.16368 0.17142 Eigenvalues --- 0.17906 0.19247 0.21338 0.21946 0.22407 Eigenvalues --- 0.22731 0.22983 0.23321 0.23996 0.24177 Eigenvalues --- 0.24216 0.24668 0.24693 0.24985 0.25101 Eigenvalues --- 0.25197 0.25637 0.25929 0.26998 0.27752 Eigenvalues --- 0.28903 0.29654 0.30124 0.31281 0.31605 Eigenvalues --- 0.32590 0.32834 0.33623 0.34122 0.34520 Eigenvalues --- 0.34565 0.34735 0.34831 0.34961 0.35131 Eigenvalues --- 0.35479 0.35493 0.35498 0.35618 0.35674 Eigenvalues --- 0.35764 0.35889 0.35967 0.36094 0.36443 Eigenvalues --- 0.36975 0.40149 0.41490 0.42148 0.42536 Eigenvalues --- 0.43160 0.43601 0.44557 0.45823 0.46551 Eigenvalues --- 0.46654 0.47124 0.47443 0.47824 0.47854 Eigenvalues --- 0.48130 0.49799 0.50433 0.50689 0.52002 Eigenvalues --- 0.52779 0.53459 0.54787 0.55939 0.61322 Eigenvalues --- 0.63211 0.65169 1.27986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.94796344D-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: 0.01126 0.98874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 0.00000 -0.00000 2.61947 R35 2.04542 0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 -0.00000 0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 -0.00000 0.00000 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1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 0.00000 2.15904 A42 2.13237 0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A49 2.11242 0.00000 -0.00000 0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 0.00000 0.00000 1.92894 A55 2.14086 0.00000 -0.00000 0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08512 0.00000 -0.00000 0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 -0.00000 0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 -0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 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0.00000 0.00000 -0.00181 D25 3.13410 0.00000 -0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D27 -3.13120 0.00000 0.00000 -0.00000 0.00000 -3.13120 D28 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 -0.00000 -0.00000 0.00000 0.00000 3.13903 D30 -0.90578 0.00000 -0.00000 0.00000 -0.00000 -0.90578 D31 1.26151 0.00000 0.00000 -0.00000 -0.00000 1.26151 D32 -2.97533 0.00000 -0.00000 -0.00000 -0.00000 -2.97533 D33 -2.97622 0.00000 0.00000 -0.00000 -0.00000 -2.97622 D34 -0.80893 0.00000 0.00000 -0.00001 -0.00000 -0.80893 D35 1.23742 0.00000 0.00000 -0.00000 -0.00000 1.23742 D36 1.19003 0.00000 -0.00000 -0.00000 -0.00000 1.19003 D37 -2.92587 -0.00000 0.00000 -0.00000 -0.00000 -2.92587 D38 -0.87952 0.00000 0.00000 -0.00000 -0.00000 -0.87952 D39 1.23618 0.00000 0.00001 -0.00001 0.00000 1.23619 D40 -0.84767 0.00000 0.00001 -0.00001 0.00000 -0.84766 D41 -2.95397 0.00000 0.00001 -0.00001 0.00000 -2.95397 D42 -2.99278 0.00000 0.00001 -0.00001 0.00000 -2.99277 D43 1.20656 0.00000 0.00001 -0.00001 0.00000 1.20656 D44 -0.89975 0.00000 0.00001 -0.00001 0.00000 -0.89974 D45 -0.88384 0.00000 0.00001 -0.00001 0.00000 -0.88384 D46 -2.96769 0.00000 0.00001 -0.00001 0.00000 -2.96769 D47 1.20919 0.00000 0.00001 -0.00001 0.00000 1.20919 D48 -3.05983 0.00000 0.00001 -0.00001 0.00000 -3.05982 D49 0.07816 0.00000 0.00002 -0.00002 0.00000 0.07816 D50 1.16152 0.00000 0.00001 -0.00001 0.00000 1.16152 D51 -1.98368 0.00000 0.00002 -0.00002 0.00000 -1.98368 D52 -0.95685 0.00000 0.00001 -0.00001 0.00000 -0.95685 D53 2.18114 0.00000 0.00002 -0.00002 0.00000 2.18114 D54 1.11783 0.00000 -0.00002 0.00001 -0.00001 1.11782 D55 -0.98360 0.00000 -0.00002 0.00001 -0.00001 -0.98361 D56 -3.07330 0.00000 -0.00002 0.00001 -0.00001 -3.07331 D57 -1.06845 -0.00000 -0.00002 0.00001 -0.00001 -1.06846 D58 3.11330 -0.00000 -0.00002 0.00001 -0.00001 3.11330 D59 1.02360 -0.00000 -0.00002 0.00001 -0.00001 1.02359 D60 -3.12314 0.00000 -0.00002 0.00001 -0.00001 -3.12315 D61 1.05862 0.00000 -0.00002 0.00001 -0.00001 1.05861 D62 -1.03109 0.00000 -0.00002 0.00001 -0.00001 -1.03109 D63 1.92893 0.00000 0.00001 -0.00001 0.00000 1.92893 D64 -1.21814 0.00000 0.00001 -0.00001 0.00000 -1.21814 D65 -2.17669 0.00000 0.00002 -0.00001 0.00000 -2.17669 D66 0.95943 0.00000 0.00001 -0.00001 0.00000 0.95943 D67 -0.10597 0.00000 0.00002 -0.00001 0.00000 -0.10597 D68 3.03015 0.00000 0.00001 -0.00001 0.00000 3.03015 D69 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 D70 3.13336 0.00000 0.00000 -0.00000 0.00000 3.13336 D71 -3.13978 0.00000 -0.00000 0.00000 -0.00000 -3.13978 D72 -0.00477 -0.00000 -0.00000 0.00000 -0.00000 -0.00477 D73 -3.13549 -0.00000 -0.00001 0.00001 -0.00000 -3.13549 D74 0.01409 -0.00000 -0.00001 0.00001 -0.00000 0.01409 D75 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13088 D77 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D78 -0.00158 -0.00000 0.00000 -0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 0.00000 0.00000 -0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 -0.00000 0.00000 -0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 -0.00000 0.00000 0.00401 D86 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12286 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 0.00000 0.00000 0.00373 D89 -2.93239 0.00000 0.00001 0.00003 0.00004 -2.93235 D90 0.21102 0.00000 0.00001 0.00003 0.00004 0.21106 D91 0.22472 0.00000 0.00001 0.00003 0.00004 0.22477 D92 -2.91505 0.00000 0.00001 0.00003 0.00004 -2.91501 D93 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 -0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 -0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.946933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716841 2.594904 2 9 0 -3.549016 -0.961896 1.776659 3 9 0 -6.994108 -0.947363 -1.385874 4 8 0 -0.814748 0.224930 -1.275969 5 7 0 -2.101910 2.015405 0.698686 6 7 0 1.550930 -1.060920 0.252293 7 7 0 -1.836197 2.723543 -0.423179 8 7 0 -3.642105 3.569130 0.631590 9 7 0 8.616251 1.014742 -1.665554 10 6 0 -1.510495 -0.227558 -0.142381 11 6 0 -0.881036 -1.589883 0.279226 12 6 0 -1.350838 0.812438 0.994250 13 6 0 -2.997671 -0.432035 -0.467444 14 6 0 -0.814494 -2.562925 -0.902281 15 6 0 0.484314 -1.420827 0.894339 16 6 0 -3.942820 -0.785189 0.493552 17 6 0 -3.470371 -0.263534 -1.768785 18 6 0 2.651577 -0.990964 1.079626 19 6 0 -5.287140 -0.963916 0.218978 20 6 0 -4.810635 -0.433410 -2.097503 21 6 0 -3.185562 2.525985 1.302934 22 6 0 2.407050 -1.309655 2.386699 23 6 0 -5.697940 -0.780533 -1.092151 24 6 0 3.945299 -0.575424 0.504095 25 6 0 -2.786459 3.642799 -0.416297 26 6 0 5.143795 -0.717383 1.213509 27 6 0 3.978003 -0.023360 -0.781856 28 6 0 6.346653 -0.308219 0.660804 29 6 0 5.176105 0.387221 -1.344898 30 6 0 6.366444 0.247971 -0.623232 31 6 0 7.610794 0.671966 -1.200514 32 1 0 -1.537707 -2.008205 1.047582 33 1 0 -0.294342 1.072319 1.085269 34 1 0 -1.710232 0.424355 1.946364 35 1 0 -0.148924 -2.172582 -1.672739 36 1 0 -1.807663 -2.710416 -1.333189 37 1 0 -0.435141 -3.531222 -0.567369 38 1 0 -0.997088 1.175216 -1.371429 39 1 0 -2.754327 0.001196 -2.537037 40 1 0 -5.985200 -1.234284 1.000756 41 1 0 -5.166144 -0.300251 -3.111876 42 1 0 -3.593519 2.113618 2.214403 43 1 0 3.090657 -1.315255 3.222514 44 1 0 -2.856898 4.391244 -1.192066 45 1 0 5.146238 -1.162959 2.202301 46 1 0 3.049895 0.079751 -1.331643 47 1 0 7.271353 -0.422597 1.214900 48 1 0 5.194715 0.816592 -2.340192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743277 4.676589 0.000000 4 O 4.605393 4.266534 6.290536 0.000000 5 N 5.066714 3.481446 6.087445 2.960042 0.000000 6 N 2.560455 5.323809 8.701388 3.096034 4.796486 7 N 5.960364 4.621200 6.403622 2.830843 1.353013 8 N 7.148884 4.674403 5.975349 4.776652 2.188782 9 N 9.351760 12.796470 15.735672 9.472028 11.021339 10 C 3.851071 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123266 6.368284 2.390936 3.829437 12 C 3.658191 2.931282 6.372472 2.405505 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855208 14 C 3.924395 4.149412 6.405585 2.812788 5.018131 15 C 1.746809 4.154137 7.832645 3.017667 4.305175 16 C 5.227564 1.353762 3.587325 3.733146 3.357732 17 C 6.243756 3.614426 3.609843 2.744776 3.626936 18 C 2.535818 6.239715 9.955894 4.363787 5.637287 19 C 6.533473 2.333978 2.342982 4.863179 4.387729 20 C 7.389971 4.108542 2.353320 4.132245 4.599192 21 C 5.931036 3.538619 5.813679 4.191223 1.341681 22 C 1.716823 5.997316 10.136337 5.113714 5.851165 23 C 7.488399 3.588989 1.339461 4.989019 4.894467 24 C 3.983694 7.611408 11.107697 5.144632 6.581717 25 C 7.093349 5.156914 6.301903 4.038379 2.088110 26 C 4.710919 8.714464 12.415247 6.526078 7.761019 27 C 4.967475 8.005177 11.027503 4.824547 6.581330 28 C 6.084588 9.979815 13.511969 7.437810 8.762356 29 C 6.286456 9.364399 12.243238 5.993448 7.732834 30 C 6.762837 10.273247 13.435580 7.210834 8.751247 31 C 8.194577 11.665094 14.695569 8.437730 9.987412 32 H 2.779036 2.381528 6.067899 3.302795 4.077927 33 H 3.339728 3.899866 7.421087 2.562097 2.075129 34 H 3.327040 2.309029 6.395683 3.350387 2.059503 35 H 4.385500 4.992468 6.959885 2.519685 5.193944 36 H 4.792735 3.969987 5.478170 3.099260 5.152523 37 H 3.834301 4.668204 7.096924 3.841210 5.928413 38 H 5.211143 4.581489 6.361588 0.972319 2.492374 39 H 6.448613 4.490774 4.494517 2.324288 3.866858 40 H 6.940283 2.571228 2.606956 5.834925 5.072639 41 H 8.342755 5.191402 2.596015 4.751949 5.410377 42 H 5.805428 3.106829 5.821994 4.844730 2.128836 43 H 2.454236 6.804456 11.093921 6.153106 6.665265 44 H 8.042130 6.160232 6.756833 4.640645 3.128827 45 H 4.446119 8.707987 12.661338 7.039741 8.055961 46 H 4.891282 7.368323 10.096529 3.867769 5.866011 47 H 6.788082 10.848355 14.510092 8.485797 9.698886 48 H 7.106959 9.826714 12.352719 6.131581 7.994540 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609552 10.663825 12.730635 0.000000 10 C 3.197277 2.982268 4.422401 10.315733 0.000000 11 C 2.488973 4.473405 5.862004 10.038162 1.558814 12 C 3.532736 2.428374 3.602885 10.317865 1.548875 13 C 4.647934 3.362834 4.199106 11.764855 1.535959 14 C 3.030559 5.405567 6.924611 10.115396 2.552607 15 C 1.295926 4.929141 6.480436 8.866422 2.545180 16 C 5.505953 4.193979 4.366874 12.869800 2.575183 17 C 5.471201 3.661121 4.525551 12.154467 2.547077 18 C 1.378694 6.016319 7.784962 6.865581 4.404422 19 C 6.838839 5.091044 4.839928 14.169362 3.864693 20 C 6.810640 4.649408 4.983347 13.511661 3.841329 21 C 6.033580 2.199837 1.321851 12.262893 3.532249 22 C 2.313115 6.493631 7.967134 7.770312 4.786892 23 C 7.377822 5.257293 5.110510 14.437724 4.329266 24 C 2.456036 6.720767 8.646519 5.390157 5.504964 25 C 6.433111 1.322148 1.354853 11.768139 4.084455 26 C 3.735055 7.952296 9.793103 4.831895 6.808667 27 C 2.834904 6.440423 8.542240 4.834452 5.529397 28 C 4.871592 8.793500 10.714942 3.509022 7.898506 29 C 4.217823 7.448513 9.580808 3.511581 6.821629 30 C 5.066451 8.570403 10.619593 2.595381 7.905917 31 C 6.468037 9.698394 11.763414 1.159612 9.226413 32 H 3.327087 4.964037 5.975634 10.936278 2.141834 33 H 2.941018 2.716482 4.200883 9.325717 2.162368 34 H 3.963722 3.304068 3.917955 10.955855 2.197211 35 H 2.798400 5.327319 7.104894 9.326702 2.824711 36 H 4.063832 5.509704 6.830684 11.074531 2.769643 37 H 3.273944 6.411382 7.882710 10.188203 3.500171 38 H 3.758879 2.000149 4.091336 9.619176 1.934405 39 H 5.238672 3.566865 4.853710 11.448877 2.708103 40 H 7.575189 5.908148 5.357160 15.012318 4.726863 41 H 7.550850 5.240321 5.595386 13.920325 4.710303 42 H 6.355543 3.227542 2.150854 12.858463 3.921036 43 H 3.355244 7.340086 8.712072 7.736554 5.803120 44 H 7.158297 2.101010 2.148986 11.969047 4.924223 45 H 4.091355 8.411447 10.104196 5.634152 7.119312 46 H 2.461073 5.629283 7.798264 5.654204 4.722916 47 H 5.835864 9.773892 11.635193 3.488798 8.888257 48 H 4.850073 7.532936 9.720975 3.493037 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173009 3.085690 1.393390 3.859419 4.490454 17 C 3.557838 3.644792 1.394750 3.618247 4.906230 18 C 3.671335 4.390771 5.883862 4.290998 2.217237 19 C 4.450755 4.387592 2.448620 4.880431 5.828770 20 C 4.735823 4.804298 2.438019 4.683218 6.161380 21 C 4.826923 2.529375 3.452452 6.031744 5.404837 22 C 3.915544 4.534745 6.174736 4.771417 2.436475 23 C 5.073291 5.078182 2.793414 5.202020 6.525058 24 C 4.936922 5.496860 7.012081 5.346371 3.584050 25 C 5.612072 3.472980 4.080625 6.529612 6.168957 26 C 6.158955 6.675978 8.318083 6.586638 4.723078 27 C 5.214417 5.678878 6.994705 5.425119 4.119272 28 C 7.350358 7.785784 9.413006 7.668701 5.971554 29 C 6.575385 6.946467 8.261461 6.692276 5.504192 30 C 7.531143 7.905145 9.390066 7.716533 6.299791 31 C 8.911609 9.227544 10.690919 9.029892 7.717183 32 H 1.093884 2.827329 2.628899 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175633 2.618881 34 H 2.743004 1.089171 2.866595 4.223856 3.054094 35 H 2.164646 4.179447 3.549310 1.090393 2.748821 36 H 2.171201 4.246901 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222406 2.419336 2.720805 3.771887 3.750693 39 H 3.737925 3.885600 2.128408 3.606950 4.928010 40 H 5.167160 5.066204 3.424111 5.667718 6.473077 41 H 5.614702 5.714448 3.422377 5.379485 7.016632 42 H 4.981807 2.865565 3.745355 6.269510 5.555502 43 H 4.951032 5.405471 7.173814 5.815568 3.496366 44 H 6.468587 4.456012 4.879438 7.253678 7.021179 45 H 6.341019 6.897360 8.601456 6.865032 4.848794 46 H 4.564515 5.031208 6.130401 4.701233 3.713345 47 H 8.288516 8.712988 10.405923 8.628116 6.867541 48 H 7.040399 7.345936 8.495967 7.042678 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791233 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491764 4.159085 6.818429 4.215566 4.791853 22 C 6.646797 7.273685 1.367406 8.001194 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890914 7.762436 1.475678 9.245007 9.135363 25 C 4.666056 4.190035 7.299436 5.280039 4.851724 26 C 9.115344 9.127098 2.510761 10.481139 10.494481 27 C 8.058938 7.517312 2.482092 9.366386 8.896023 28 C 10.301880 10.113302 3.780892 11.660631 11.493869 29 C 9.375993 8.681285 3.761775 10.665401 10.048624 30 C 10.420919 9.916495 4.270237 11.746660 11.294462 31 C 11.767717 11.135094 5.705980 13.078523 12.502734 32 H 2.754502 3.835491 4.311137 3.979368 4.804539 33 H 4.136649 4.474069 3.596610 5.461205 5.726620 34 H 2.925424 4.168167 4.666877 4.207782 5.167313 35 H 4.583811 3.832193 4.100553 5.607204 4.993666 36 H 3.406226 2.990247 5.353784 4.191211 3.845358 37 H 4.579308 4.618854 4.323578 5.545385 5.575186 38 H 3.999835 2.888775 4.900282 5.050725 4.202143 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389163 4.640238 7.065930 4.039962 5.153762 43 H 7.562936 8.310613 2.211318 8.906860 9.566121 44 H 5.551216 4.730318 8.029448 6.047716 5.283389 45 H 9.255999 9.530186 2.741043 10.622080 10.870138 46 H 7.278565 6.543913 2.668202 8.543993 7.914405 47 H 11.243197 11.149543 4.656573 12.609545 12.527832 48 H 9.700018 8.750822 4.629251 10.935668 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793906 8.835906 0.000000 24 C 7.817036 2.539587 9.776611 0.000000 25 C 2.088616 7.704292 5.338480 7.997317 0.000000 26 C 8.938994 3.035941 11.084371 1.399933 9.195454 27 C 7.884299 3.763269 9.710482 1.399827 7.702746 28 C 9.965348 4.416114 12.180647 2.421252 10.009217 29 C 9.027890 4.946905 10.939488 2.420815 8.652370 30 C 10.007012 5.211784 12.117223 2.794779 9.764390 31 C 11.236812 6.623736 13.388200 4.230547 10.841757 32 H 4.831097 4.224017 4.836649 5.693118 5.969603 33 H 3.243405 3.829495 6.113354 4.585561 3.882359 34 H 2.647158 4.489176 5.156175 5.921548 4.135071 35 H 6.336587 4.874083 5.750345 4.904302 6.507987 36 H 6.022263 5.793402 4.349346 6.405495 6.493233 37 H 6.910325 4.662609 5.961438 5.391941 7.551032 38 H 3.710285 5.646793 5.099114 5.568619 3.194228 39 H 4.615832 7.252676 3.371002 7.380105 4.214243 40 H 4.697755 8.506255 2.160709 9.964716 6.002160 41 H 5.603648 9.413102 2.143075 9.806598 5.336355 42 H 1.080393 6.910522 4.872166 8.184734 3.148067 43 H 7.604658 1.079786 9.805188 2.944073 8.506688 44 H 3.132450 8.544996 5.901592 8.591544 1.080254 45 H 9.156203 2.749304 11.340012 2.161332 9.637429 46 H 7.197637 4.021165 8.793296 2.144979 6.898999 47 H 10.865033 5.081479 13.177753 3.404591 10.970315 48 H 9.296420 5.885194 11.079637 3.404221 8.682623 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140807 8.074819 7.519129 8.387942 33 H 5.726500 4.789530 6.796239 6.025019 6.925648 34 H 6.987012 6.324528 8.191626 7.632524 8.477420 35 H 6.201686 4.737547 7.149392 5.917433 7.029265 36 H 7.666852 6.402981 8.731519 7.639929 8.721933 37 H 6.497210 5.641536 7.608475 6.888020 7.781194 38 H 6.926347 5.151282 7.762802 6.223340 7.459303 39 H 8.772871 6.957408 9.651412 8.028821 9.322661 40 H 11.143023 10.193598 12.371248 11.519813 12.545817 41 H 11.188288 9.440396 12.115184 10.514607 11.810779 42 H 9.238886 8.418562 10.348236 9.620571 10.523007 43 H 2.934097 4.300158 4.263566 5.301770 5.288120 44 H 9.792647 8.146954 10.498735 8.976898 10.127207 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238705 3.322199 0.000000 34 H 9.841020 2.599023 1.779350 0.000000 35 H 8.278144 3.058740 4.261120 4.720135 0.000000 36 H 10.008268 2.496808 4.737950 4.537814 1.776506 37 H 9.099710 2.478569 4.893223 4.857087 1.774729 38 H 8.624274 4.034607 2.557305 3.475646 3.466688 39 H 10.472438 4.285714 4.507764 4.622778 3.501492 40 H 13.904331 4.514569 6.141126 4.681944 6.487688 41 H 12.955642 5.777868 6.575290 6.168806 5.545200 42 H 11.801553 4.751553 3.639206 2.544057 6.733990 43 H 6.629017 5.160646 4.661174 5.263397 5.932403 44 H 11.108810 6.907187 4.771605 5.186597 7.116740 45 H 4.584773 6.835418 5.986997 7.042461 6.638827 46 H 4.601056 5.573721 4.243886 5.789895 3.927059 47 H 2.673484 8.952189 7.713061 9.051035 8.152387 48 H 2.675298 8.048727 6.475255 8.136750 6.159150 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807583 0.000000 39 H 3.114203 4.662208 2.413473 0.000000 40 H 5.007802 6.207906 6.026127 4.947820 0.000000 41 H 4.500225 6.268659 4.752597 2.497633 4.296163 42 H 6.248680 7.041153 4.525511 5.267139 4.289700 43 H 6.833333 5.630717 6.634487 8.310795 9.344193 44 H 7.180139 8.307865 3.719395 4.592602 6.800096 45 H 7.953053 6.665698 7.481916 9.286308 11.196326 46 H 5.601865 5.076289 4.192815 5.928586 9.423359 47 H 9.703370 8.498828 8.809610 10.713117 13.283105 48 H 7.904880 7.330870 6.277383 7.993177 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055507 0.000000 43 H 10.456075 7.579688 0.000000 44 H 5.570315 4.163439 9.350190 0.000000 45 H 11.633141 9.333781 2.299878 10.316060 0.000000 46 H 8.415279 7.800385 4.763197 7.314277 4.292755 47 H 13.169180 11.201644 4.722877 11.469438 2.457480 48 H 10.449413 9.982969 6.317874 8.883963 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406231432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984522107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2292 1672. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000128 -0.000001844 -0.000001244 2 9 0.000000094 -0.000001294 -0.000000412 3 9 -0.000000089 0.000000934 -0.000000253 4 8 0.000000115 0.000000935 0.000000379 5 7 -0.000000005 -0.000000351 0.000001586 6 7 -0.000000233 -0.000000057 -0.000000633 7 7 0.000000023 0.000000211 0.000002017 8 7 0.000000131 -0.000000647 0.000002830 9 7 -0.000000227 0.000001138 0.000000407 10 6 -0.000000122 0.000000041 -0.000000019 11 6 0.000000067 -0.000000103 -0.000001097 12 6 0.000000113 -0.000000794 0.000000706 13 6 -0.000000043 0.000000299 -0.000000078 14 6 -0.000000054 0.000000645 -0.000001666 15 6 0.000000221 -0.000000650 -0.000000998 16 6 0.000000036 -0.000000373 -0.000000273 17 6 -0.000000023 0.000001218 0.000000091 18 6 0.000000032 -0.000000867 -0.000000864 19 6 -0.000000032 -0.000000171 -0.000000386 20 6 -0.000000192 0.000001409 -0.000000007 21 6 -0.000000024 -0.000000912 0.000002010 22 6 0.000000081 -0.000001723 -0.000000889 23 6 -0.000000008 0.000000763 -0.000000178 24 6 0.000000108 -0.000000367 -0.000000544 25 6 -0.000000013 0.000000248 0.000002809 26 6 0.000000136 -0.000000809 -0.000000749 27 6 -0.000000005 0.000000584 -0.000000202 28 6 -0.000000063 -0.000000390 -0.000000642 29 6 0.000000080 0.000000897 0.000000174 30 6 -0.000000062 0.000000431 -0.000000070 31 6 0.000000020 0.000000868 0.000000140 32 1 0.000000036 -0.000000774 -0.000001218 33 1 0.000000109 -0.000000802 0.000000820 34 1 0.000000090 -0.000001367 0.000000443 35 1 -0.000000086 0.000001149 -0.000001454 36 1 -0.000000075 0.000000910 -0.000001770 37 1 -0.000000009 0.000000378 -0.000002438 38 1 -0.000000140 0.000000958 0.000000954 39 1 -0.000000166 0.000001756 0.000000189 40 1 0.000000070 -0.000000728 -0.000000502 41 1 -0.000000142 0.000002168 0.000000129 42 1 0.000000104 -0.000001574 0.000001755 43 1 0.000000183 -0.000002300 -0.000000975 44 1 -0.000000102 0.000000830 0.000003306 45 1 0.000000121 -0.000001560 -0.000000945 46 1 -0.000000102 0.000000910 -0.000000064 47 1 0.000000050 -0.000000847 -0.000000575 48 1 -0.000000131 0.000001625 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000045 Search for a local minimum. Step number 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 70 DE= -1.73D-11 DEPred=-4.95D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00142 0.00279 0.00337 0.00441 0.00583 Eigenvalues --- 0.00777 0.01034 0.01223 0.01505 0.01621 Eigenvalues --- 0.01768 0.01846 0.02015 0.02079 0.02102 Eigenvalues --- 0.02150 0.02157 0.02175 0.02194 0.02209 Eigenvalues --- 0.02211 0.02224 0.02231 0.02251 0.02274 Eigenvalues --- 0.02287 0.02294 0.02340 0.02356 0.02496 Eigenvalues --- 0.02536 0.02836 0.03033 0.03636 0.03881 Eigenvalues --- 0.04926 0.05144 0.05261 0.05560 0.05632 Eigenvalues --- 0.05701 0.05876 0.06389 0.06480 0.06927 Eigenvalues --- 0.08117 0.08172 0.08341 0.09426 0.12343 Eigenvalues --- 0.13415 0.14239 0.15203 0.15915 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16027 0.16109 0.16158 0.16381 0.17148 Eigenvalues --- 0.17883 0.19065 0.21135 0.21734 0.22097 Eigenvalues --- 0.22695 0.22777 0.23001 0.23988 0.24150 Eigenvalues --- 0.24185 0.24626 0.24684 0.24970 0.25022 Eigenvalues --- 0.25205 0.25603 0.25925 0.27020 0.27802 Eigenvalues --- 0.28442 0.29576 0.30045 0.31194 0.31583 Eigenvalues --- 0.32420 0.32784 0.33394 0.34146 0.34520 Eigenvalues --- 0.34568 0.34729 0.34832 0.34944 0.35106 Eigenvalues --- 0.35459 0.35481 0.35498 0.35616 0.35664 Eigenvalues --- 0.35763 0.35887 0.35958 0.36083 0.36435 Eigenvalues --- 0.37061 0.40212 0.41433 0.42154 0.42337 Eigenvalues --- 0.42846 0.43497 0.44434 0.45781 0.46555 Eigenvalues --- 0.46628 0.47035 0.47295 0.47813 0.47860 Eigenvalues --- 0.48093 0.49487 0.50383 0.50543 0.51912 Eigenvalues --- 0.52763 0.53445 0.54801 0.56086 0.61279 Eigenvalues --- 0.63095 0.65386 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.85413119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72023 0.27977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 -0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 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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 0.000018 0.000004 NO Predicted change in Energy=-6.759758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716871 2.594892 2 9 0 -3.549012 -0.961857 1.776666 3 9 0 -6.994110 -0.947358 -1.385862 4 8 0 -0.814748 0.224929 -1.275980 5 7 0 -2.101900 2.015406 0.698683 6 7 0 1.550927 -1.060917 0.252291 7 7 0 -1.836211 2.723537 -0.423192 8 7 0 -3.642101 3.569127 0.631606 9 7 0 8.616248 1.014760 -1.665538 10 6 0 -1.510492 -0.227556 -0.142388 11 6 0 -0.881038 -1.589884 0.279217 12 6 0 -1.350823 0.812441 0.994241 13 6 0 -2.997670 -0.432029 -0.467445 14 6 0 -0.814498 -2.562924 -0.902291 15 6 0 0.484312 -1.420834 0.894332 16 6 0 -3.942818 -0.785166 0.493556 17 6 0 -3.470371 -0.263546 -1.768789 18 6 0 2.651575 -0.990973 1.079624 19 6 0 -5.287140 -0.963892 0.218988 20 6 0 -4.810637 -0.433424 -2.097502 21 6 0 -3.185542 2.525987 1.302949 22 6 0 2.407048 -1.309682 2.386693 23 6 0 -5.697942 -0.780528 -1.092143 24 6 0 3.945297 -0.575427 0.504097 25 6 0 -2.786474 3.642791 -0.416297 26 6 0 5.143791 -0.717373 1.213517 27 6 0 3.978003 -0.023369 -0.781857 28 6 0 6.346649 -0.308203 0.660816 29 6 0 5.176106 0.387218 -1.344894 30 6 0 6.366442 0.247979 -0.623222 31 6 0 7.610792 0.671980 -1.200501 32 1 0 -1.537712 -2.008203 1.047573 33 1 0 -0.294325 1.072322 1.085245 34 1 0 -1.710206 0.424359 1.946359 35 1 0 -0.148929 -2.172582 -1.672750 36 1 0 -1.807667 -2.710415 -1.333198 37 1 0 -0.435144 -3.531222 -0.567381 38 1 0 -0.997099 1.175212 -1.371447 39 1 0 -2.754328 0.001169 -2.537046 40 1 0 -5.985199 -1.234245 1.000771 41 1 0 -5.166146 -0.300280 -3.111877 42 1 0 -3.593481 2.113624 2.214428 43 1 0 3.090655 -1.315296 3.222508 44 1 0 -2.856931 4.391230 -1.192070 45 1 0 5.146233 -1.162942 2.202313 46 1 0 3.049897 0.079733 -1.331648 47 1 0 7.271346 -0.422571 1.214918 48 1 0 5.194717 0.816583 -2.340191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743270 4.676590 0.000000 4 O 4.605404 4.266533 6.290536 0.000000 5 N 5.066727 3.481419 6.087448 2.960045 0.000000 6 N 2.560455 5.323806 8.701385 3.096035 4.796476 7 N 5.960388 4.621168 6.403603 2.830843 1.353013 8 N 7.148892 4.674360 5.975348 4.776659 2.188781 9 N 9.351761 12.796458 15.735673 9.472026 11.021322 10 C 3.851078 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123277 6.368279 2.390936 3.829435 12 C 3.658204 2.931273 6.372478 2.405503 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855206 14 C 3.924388 4.149432 6.405583 2.812787 5.018130 15 C 1.746809 4.154140 7.832641 3.017672 4.305173 16 C 5.227564 1.353762 3.587325 3.733146 3.357717 17 C 6.243754 3.614425 3.609843 2.744778 3.626949 18 C 2.535818 6.239711 9.955891 4.363792 5.637283 19 C 6.533470 2.333978 2.342982 4.863179 4.387719 20 C 7.389966 4.108542 2.353320 4.132246 4.599204 21 C 5.931039 3.538584 5.813692 4.191230 1.341681 22 C 1.716823 5.997314 10.136332 5.113724 5.851171 23 C 7.488394 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611401 11.107696 5.144635 6.581708 25 C 7.093368 5.156873 6.301882 4.038383 2.088110 26 C 4.710919 8.714456 12.415245 6.526079 7.761004 27 C 4.967476 8.005171 11.027504 4.824549 6.581325 28 C 6.084588 9.979805 13.511967 7.437810 8.762339 29 C 6.286457 9.364391 12.243240 5.993448 7.732825 30 C 6.762838 10.273238 13.435580 7.210833 8.751232 31 C 8.194578 11.665084 14.695570 8.437729 9.987396 32 H 2.779034 2.381543 6.067889 3.302794 4.077924 33 H 3.339755 3.899863 7.421091 2.562089 2.075131 34 H 3.327039 2.309026 6.395698 3.350385 2.059502 35 H 4.385496 4.992483 6.959884 2.519682 5.193942 36 H 4.792727 3.970011 5.478169 3.099259 5.152524 37 H 3.834288 4.668229 7.096922 3.841208 5.928413 38 H 5.211165 4.581478 6.361576 0.972319 2.492379 39 H 6.448612 4.490774 4.494517 2.324290 3.866880 40 H 6.940279 2.571228 2.606957 5.834925 5.072623 41 H 8.342748 5.191402 2.596015 4.751950 5.410395 42 H 5.805420 3.106799 5.822025 4.844736 2.128836 43 H 2.454235 6.804452 11.093915 6.153118 6.665276 44 H 8.042153 6.160188 6.756799 4.640649 3.128827 45 H 4.446119 8.707979 12.661335 7.039745 8.055945 46 H 4.891284 7.368319 10.096531 3.867772 5.866012 47 H 6.788082 10.848343 14.510090 8.485797 9.698865 48 H 7.106960 9.826707 12.352722 6.131580 7.994533 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967692 2.255851 0.000000 9 N 7.609551 10.663828 12.730624 0.000000 10 C 3.197273 2.982263 4.422400 10.315726 0.000000 11 C 2.488972 4.473402 5.861999 10.038161 1.558814 12 C 3.532720 2.428375 3.602885 10.317842 1.548875 13 C 4.647930 3.362818 4.199102 11.764851 1.535959 14 C 3.030564 5.405562 6.924610 10.115402 2.552607 15 C 1.295926 4.929148 6.480433 8.866422 2.545181 16 C 5.505950 4.193951 4.366848 12.869793 2.575183 17 C 5.471197 3.661117 4.525569 12.154468 2.547077 18 C 1.378694 6.016333 7.784959 6.865582 4.404421 19 C 6.838837 5.091016 4.839903 14.169358 3.864693 20 C 6.810636 4.649401 4.983365 13.511664 3.841328 21 C 6.033565 2.199837 1.321850 12.262870 3.532250 22 C 2.313115 6.493655 7.967139 7.770314 4.786896 23 C 7.377819 5.257274 5.110508 14.437724 4.329266 24 C 2.456036 6.720778 8.646513 5.390158 5.504961 25 C 6.433112 1.322148 1.354853 11.768144 4.084451 26 C 3.735057 7.952301 9.793089 4.831895 6.808663 27 C 2.834902 6.440436 8.542242 4.834452 5.529394 28 C 4.871593 8.793504 10.714927 3.509022 7.898501 29 C 4.217821 7.448524 9.580808 3.511581 6.821625 30 C 5.066451 8.570409 10.619584 2.595381 7.905912 31 C 6.468037 9.698399 11.763404 1.159612 9.226407 32 H 3.327088 4.964032 5.975624 10.936278 2.141834 33 H 2.940999 2.716488 4.200884 9.325687 2.162367 34 H 3.963698 3.304068 3.917953 10.955821 2.197213 35 H 2.798408 5.327315 7.104894 9.326711 2.824710 36 H 4.063837 5.509697 6.830685 11.074538 2.769644 37 H 3.273949 6.411379 7.882708 10.188209 3.500171 38 H 3.758887 2.000152 4.091343 9.619183 1.934403 39 H 5.238668 3.566876 4.853743 11.448881 2.708104 40 H 7.575187 5.908114 5.357123 15.012311 4.726863 41 H 7.550845 5.240321 5.595417 13.920331 4.710303 42 H 6.355520 3.227542 2.150854 12.858426 3.921039 43 H 3.355244 7.340116 8.712082 7.736558 5.803126 44 H 7.158303 2.101011 2.148986 11.969067 4.924217 45 H 4.091359 8.411451 10.104178 5.634152 7.119310 46 H 2.461068 5.629302 7.798274 5.654204 4.722914 47 H 5.835866 9.773893 11.635172 3.488798 8.888251 48 H 4.850070 7.532948 9.720979 3.493037 7.133049 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908652 3.081565 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859430 4.490454 17 C 3.557829 3.644800 1.394750 3.618234 4.906225 18 C 3.671335 4.390761 5.883860 4.291000 2.217237 19 C 4.450756 4.387593 2.448620 4.880440 5.828769 20 C 4.735814 4.804307 2.438019 4.683206 6.161374 21 C 4.826920 2.529375 3.452456 6.031745 5.404830 22 C 3.915543 4.534746 6.174735 4.771414 2.436475 23 C 5.073287 5.078187 2.793414 5.202019 6.525054 24 C 4.936922 5.496844 7.012079 5.346375 3.584050 25 C 5.612068 3.472980 4.080610 6.529607 6.168961 26 C 6.158957 6.675958 8.318079 6.586647 4.723079 27 C 5.214415 5.678863 6.994704 5.425119 4.119271 28 C 7.350359 7.785762 9.413002 7.668709 5.971555 29 C 6.575383 6.946450 8.261459 6.692277 5.504191 30 C 7.531143 7.905124 9.390063 7.716539 6.299791 31 C 8.911608 9.227522 10.690915 9.029897 7.717183 32 H 1.093884 2.827331 2.628893 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175631 2.618883 34 H 2.743001 1.089171 2.866603 4.223856 3.054080 35 H 2.164646 4.179443 3.549311 1.090393 2.748823 36 H 2.171201 4.246904 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726855 38 H 3.222408 2.419339 2.720796 3.771884 3.750704 39 H 3.737913 3.885611 2.128409 3.606929 4.928004 40 H 5.167164 5.066203 3.424111 5.667731 6.473076 41 H 5.614690 5.714459 3.422377 5.379467 7.016625 42 H 4.981803 2.865563 3.745368 6.269512 5.555488 43 H 4.951031 5.405476 7.173815 5.815562 3.496365 44 H 6.468583 4.456013 4.879418 7.253673 7.021187 45 H 6.341023 6.897341 8.601454 6.865045 4.848797 46 H 4.564510 5.031198 6.130401 4.701227 3.713343 47 H 8.288518 8.712965 10.405918 8.628126 6.867542 48 H 7.040396 7.345920 8.495965 7.042677 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791232 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491750 4.159110 6.818418 4.215559 4.791880 22 C 6.646795 7.273685 1.367406 8.001190 8.542295 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890910 7.762436 1.475678 9.245003 9.135363 25 C 4.666023 4.190038 7.299447 5.280004 4.851722 26 C 9.115339 9.127097 2.510762 10.481134 10.494480 27 C 8.058935 7.517314 2.482092 9.366384 8.896025 28 C 10.301874 10.113301 3.780892 11.660626 11.493869 29 C 9.375989 8.681287 3.761776 10.665399 10.048626 30 C 10.420914 9.916496 4.270238 11.746656 11.294464 31 C 11.767711 11.135095 5.705981 13.078519 12.502736 32 H 2.754504 3.835478 4.311137 3.979366 4.804525 33 H 4.136649 4.474072 3.596602 5.461206 5.726624 34 H 2.925431 4.168179 4.666854 4.207792 5.167328 35 H 4.583819 3.832182 4.100558 5.607211 4.993656 36 H 3.406242 2.990233 5.353786 4.191224 3.845345 37 H 4.579321 4.618840 4.323577 5.545396 5.575173 38 H 3.999823 2.888768 4.900299 5.050713 4.202135 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864851 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389162 4.640270 7.065906 4.039971 5.153801 43 H 7.562934 8.310613 2.211318 8.906856 9.566118 44 H 5.551178 4.730313 8.029467 6.047672 5.283376 45 H 9.255994 9.530186 2.741044 10.622075 10.870136 46 H 7.278564 6.543916 2.668203 8.543993 7.914408 47 H 11.243190 11.149542 4.656573 12.609539 12.527831 48 H 9.700014 8.750825 4.629251 10.935667 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867599 0.000000 23 C 4.793919 8.835902 0.000000 24 C 7.817019 2.539588 9.776610 0.000000 25 C 2.088616 7.704311 5.338460 7.997326 0.000000 26 C 8.938969 3.035940 11.084368 1.399933 9.195457 27 C 7.884289 3.763271 9.710483 1.399827 7.702760 28 C 9.965322 4.416115 12.180645 2.421252 10.009219 29 C 9.027877 4.946908 10.939489 2.420815 8.652383 30 C 10.006991 5.211785 12.117222 2.794780 9.764397 31 C 11.236789 6.623738 13.388200 4.230548 10.841763 32 H 4.831091 4.224015 4.836639 5.693118 5.969594 33 H 3.243405 3.829507 6.113358 4.585543 3.882364 34 H 2.647155 4.489162 5.156189 5.921520 4.135069 35 H 6.336588 4.874083 5.750344 4.904309 6.507985 36 H 6.022268 5.793398 4.349346 6.405499 6.493227 37 H 6.910325 4.662601 5.961437 5.391943 7.551028 38 H 3.710293 5.646816 5.099103 5.568633 3.194232 39 H 4.615866 7.252678 3.371002 7.380107 4.214264 40 H 4.697737 8.506250 2.160709 9.964712 6.002116 41 H 5.603683 9.413099 2.143075 9.806598 5.336365 42 H 1.080393 6.910503 4.872194 8.184705 3.148067 43 H 7.604658 1.079786 9.805184 2.944074 8.506714 44 H 3.132449 8.545023 5.901560 8.591564 1.080254 45 H 9.156174 2.749303 11.340009 2.161333 9.637429 46 H 7.197636 4.021168 8.793298 2.144979 6.899020 47 H 10.865002 5.081478 13.177750 3.404590 10.970314 48 H 9.296412 5.885196 11.079639 3.404221 8.682639 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726479 4.789509 6.796214 6.024995 6.925621 34 H 6.986979 6.324503 8.191592 7.632497 8.477388 35 H 6.201697 4.737549 7.149403 5.917437 7.029274 36 H 7.666860 6.402982 8.731528 7.639931 8.721940 37 H 6.497219 5.641533 7.608484 6.888020 7.781199 38 H 6.926359 5.151296 7.762812 6.223351 7.459312 39 H 8.772873 6.957411 9.651415 8.028825 9.322665 40 H 11.143017 10.193595 12.371241 11.519810 12.545812 41 H 11.188288 9.440399 12.115185 10.514611 11.810782 42 H 9.238847 8.418541 10.348195 9.620546 10.522973 43 H 2.934096 4.300162 4.263566 5.301775 5.288124 44 H 9.792662 8.146980 10.498750 8.976923 10.127227 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238676 3.322207 0.000000 34 H 9.840988 2.599025 1.779351 0.000000 35 H 8.278153 3.058740 4.261112 4.720130 0.000000 36 H 10.008275 2.496807 4.737950 4.537819 1.776506 37 H 9.099716 2.478571 4.893221 4.857086 1.774729 38 H 8.624282 4.034606 2.557306 3.475649 3.466684 39 H 10.472442 4.285699 4.507768 4.622791 3.501471 40 H 13.904325 4.514570 6.141126 4.681952 6.487699 41 H 12.955646 5.777851 6.575295 6.168823 5.545184 42 H 11.801517 4.751547 3.639202 2.544053 6.733992 43 H 6.629020 5.160644 4.661191 5.263385 5.932402 44 H 11.108830 6.907176 4.771611 5.186596 7.116738 45 H 4.584772 6.835423 5.986979 7.042428 6.638842 46 H 4.601056 5.573717 4.243869 5.789877 3.927055 47 H 2.673484 8.952192 7.713035 9.050999 8.152401 48 H 2.675298 8.048724 6.475230 8.136726 6.159150 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807581 0.000000 39 H 3.114178 4.662185 2.413473 0.000000 40 H 5.007820 6.207923 6.026114 4.947820 0.000000 41 H 4.500204 6.268638 4.752591 2.497633 4.296163 42 H 6.248691 7.041153 4.525518 5.267176 4.289698 43 H 6.833328 5.630705 6.634515 8.310798 9.344187 44 H 7.180128 8.307860 3.719399 4.592617 6.800043 45 H 7.953065 6.665713 7.481928 9.286309 11.196320 46 H 5.601862 5.076279 4.192831 5.928590 9.423358 47 H 9.703381 8.498840 8.809619 10.713119 13.283097 48 H 7.904880 7.330866 6.277393 7.993182 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055553 0.000000 43 H 10.456073 7.579671 0.000000 44 H 5.570314 4.163438 9.350226 0.000000 45 H 11.633141 9.333737 2.299871 10.316070 0.000000 46 H 8.415283 7.800374 4.763203 7.314308 4.292755 47 H 13.169180 11.201598 4.722875 11.469450 2.457479 48 H 10.449419 9.982950 6.317880 8.883992 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411862561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990152959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 5.55D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000076 -0.000001722 -0.000001256 2 9 0.000000072 -0.000001314 -0.000000520 3 9 -0.000000139 0.000000941 -0.000000247 4 8 -0.000000127 0.000000902 0.000000110 5 7 0.000000027 -0.000000528 0.000001696 6 7 0.000000356 -0.000000236 -0.000000811 7 7 0.000000067 0.000000389 0.000002156 8 7 -0.000000083 -0.000000377 0.000002665 9 7 -0.000000072 0.000001178 0.000000333 10 6 0.000000008 0.000000068 0.000000131 11 6 -0.000000084 -0.000000167 -0.000000929 12 6 -0.000000042 -0.000000618 0.000000649 13 6 -0.000000097 0.000000245 -0.000000269 14 6 -0.000000031 0.000000510 -0.000001816 15 6 -0.000000144 -0.000000811 -0.000000771 16 6 0.000000035 -0.000000439 -0.000000173 17 6 -0.000000107 0.000001276 0.000000096 18 6 0.000000090 -0.000000744 -0.000000688 19 6 0.000000107 -0.000000230 -0.000000291 20 6 -0.000000118 0.000001516 0.000000022 21 6 0.000000159 -0.000001305 0.000002007 22 6 0.000000234 -0.000001660 -0.000001061 23 6 0.000000038 0.000000751 -0.000000249 24 6 -0.000000035 -0.000000367 -0.000000533 25 6 0.000000012 0.000000343 0.000002806 26 6 -0.000000001 -0.000000891 -0.000000690 27 6 -0.000000101 0.000000552 -0.000000133 28 6 -0.000000014 -0.000000681 -0.000000064 29 6 -0.000000376 0.000000959 -0.000000014 30 6 -0.000000056 0.000000464 -0.000000149 31 6 0.000000210 0.000000949 0.000000021 32 1 0.000000101 -0.000000747 -0.000001292 33 1 0.000000003 -0.000000769 0.000000856 34 1 0.000000107 -0.000001414 0.000000462 35 1 -0.000000070 0.000001177 -0.000001451 36 1 -0.000000041 0.000000943 -0.000001735 37 1 -0.000000046 0.000000392 -0.000002366 38 1 -0.000000001 0.000000938 0.000000966 39 1 -0.000000088 0.000001823 0.000000270 40 1 0.000000042 -0.000000792 -0.000000484 41 1 -0.000000183 0.000002208 0.000000109 42 1 0.000000032 -0.000001551 0.000001744 43 1 0.000000142 -0.000002245 -0.000001065 44 1 -0.000000033 0.000000836 0.000003323 45 1 0.000000134 -0.000001553 -0.000001070 46 1 0.000000008 0.000000975 -0.000000000 47 1 0.000000140 -0.000000887 -0.000000603 48 1 -0.000000109 0.000001715 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000094 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 19 71 DE= -6.82D-12 DEPred=-6.76D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00182 0.00233 0.00309 0.00550 0.00671 Eigenvalues --- 0.00760 0.01050 0.01268 0.01506 0.01630 Eigenvalues --- 0.01792 0.01845 0.02027 0.02086 0.02103 Eigenvalues --- 0.02151 0.02161 0.02179 0.02197 0.02210 Eigenvalues --- 0.02213 0.02226 0.02232 0.02256 0.02274 Eigenvalues --- 0.02287 0.02298 0.02340 0.02381 0.02511 Eigenvalues --- 0.02550 0.02859 0.03064 0.03648 0.03869 Eigenvalues --- 0.04930 0.05152 0.05244 0.05573 0.05633 Eigenvalues --- 0.05701 0.05850 0.06434 0.06601 0.06970 Eigenvalues --- 0.08117 0.08179 0.08376 0.09410 0.12416 Eigenvalues --- 0.13649 0.14555 0.15134 0.15935 0.15988 Eigenvalues --- 0.15999 0.16003 0.16004 0.16008 0.16015 Eigenvalues --- 0.16027 0.16125 0.16157 0.16379 0.17166 Eigenvalues --- 0.17899 0.19210 0.20812 0.21899 0.22177 Eigenvalues --- 0.22723 0.22857 0.23060 0.23942 0.24176 Eigenvalues --- 0.24214 0.24628 0.24731 0.24991 0.25024 Eigenvalues --- 0.25207 0.25627 0.25938 0.27033 0.27778 Eigenvalues --- 0.28633 0.29545 0.30134 0.31333 0.31610 Eigenvalues --- 0.32519 0.32804 0.33396 0.34117 0.34521 Eigenvalues --- 0.34568 0.34718 0.34831 0.34947 0.35150 Eigenvalues --- 0.35469 0.35481 0.35499 0.35617 0.35666 Eigenvalues --- 0.35775 0.35896 0.35967 0.36105 0.36435 Eigenvalues --- 0.36943 0.40357 0.41442 0.42305 0.42460 Eigenvalues --- 0.43103 0.43552 0.44482 0.45788 0.46578 Eigenvalues --- 0.46613 0.46970 0.47329 0.47826 0.47860 Eigenvalues --- 0.48077 0.49564 0.50351 0.50652 0.51993 Eigenvalues --- 0.52752 0.53455 0.54729 0.55911 0.61195 Eigenvalues --- 0.62963 0.65371 1.27959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.81678744D-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= 1.81976805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.738101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752264 -1.716827 2.594912 2 9 0 -3.549019 -0.961897 1.776658 3 9 0 -6.994099 -0.947374 -1.385890 4 8 0 -0.814743 0.224943 -1.275957 5 7 0 -2.101919 2.015411 0.698694 6 7 0 1.550932 -1.060911 0.252299 7 7 0 -1.836198 2.723554 -0.423165 8 7 0 -3.642141 3.569108 0.631572 9 7 0 8.616257 1.014714 -1.665571 10 6 0 -1.510494 -0.227549 -0.142372 11 6 0 -0.881034 -1.589873 0.279235 12 6 0 -1.350843 0.812447 0.994261 13 6 0 -2.997668 -0.432030 -0.467442 14 6 0 -0.814493 -2.562916 -0.902270 15 6 0 0.484317 -1.420816 0.894347 16 6 0 -3.942819 -0.785190 0.493549 17 6 0 -3.470363 -0.263528 -1.768785 18 6 0 2.651581 -0.990957 1.079629 19 6 0 -5.287138 -0.963922 0.218970 20 6 0 -4.810626 -0.433410 -2.097509 21 6 0 -3.185592 2.525969 1.302923 22 6 0 2.407055 -1.309645 2.386703 23 6 0 -5.697933 -0.780539 -1.092160 24 6 0 3.945303 -0.575423 0.504094 25 6 0 -2.786476 3.642794 -0.416299 26 6 0 5.143802 -0.717400 1.213499 27 6 0 3.978004 -0.023348 -0.781852 28 6 0 6.346661 -0.308243 0.660790 29 6 0 5.176107 0.387227 -1.344897 30 6 0 6.366450 0.247958 -0.623240 31 6 0 7.610800 0.671945 -1.200527 32 1 0 -1.537704 -2.008193 1.047593 33 1 0 -0.294348 1.072331 1.085281 34 1 0 -1.710238 0.424362 1.946373 35 1 0 -0.148926 -2.172573 -1.672731 36 1 0 -1.807662 -2.710412 -1.333175 37 1 0 -0.435135 -3.531211 -0.567359 38 1 0 -0.997085 1.175228 -1.371416 39 1 0 -2.754318 0.001206 -2.537033 40 1 0 -5.985199 -1.234294 1.000744 41 1 0 -5.166131 -0.300250 -3.111883 42 1 0 -3.593559 2.113593 2.214383 43 1 0 3.090665 -1.315245 3.222517 44 1 0 -2.856914 4.391240 -1.192067 45 1 0 5.146247 -1.162986 2.202288 46 1 0 3.049894 0.079777 -1.331632 47 1 0 7.271363 -0.422636 1.214880 48 1 0 5.194715 0.816606 -2.340188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743282 4.676590 0.000000 4 O 4.605389 4.266534 6.290537 0.000000 5 N 5.066715 3.481446 6.087447 2.960041 0.000000 6 N 2.560455 5.323812 8.701385 3.096030 4.796493 7 N 5.960362 4.621204 6.403631 2.830845 1.353013 8 N 7.148889 4.674387 5.975315 4.776639 2.188781 9 N 9.351760 12.796479 15.735668 9.472027 11.021363 10 C 3.851071 2.894396 5.668722 1.404931 2.467396 11 C 2.836572 3.123264 6.368282 2.390936 3.829436 12 C 3.658192 2.931283 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924395 4.149404 6.405575 2.812792 5.018130 15 C 1.746809 4.154140 7.832645 3.017664 4.305177 16 C 5.227569 1.353762 3.587325 3.733146 3.357732 17 C 6.243758 3.614426 3.609843 2.744778 3.626935 18 C 2.535818 6.239723 9.955894 4.363782 5.637297 19 C 6.533479 2.333978 2.342982 4.863180 4.387730 20 C 7.389974 4.108542 2.353320 4.132246 4.599192 21 C 5.931042 3.538603 5.813652 4.191213 1.341681 22 C 1.716823 5.997325 10.136341 5.113709 5.851172 23 C 7.488403 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611416 11.107696 5.144629 6.581731 25 C 7.093349 5.156909 6.301892 4.038372 2.088110 26 C 4.710919 8.714475 12.415247 6.526075 7.761041 27 C 4.967475 8.005182 11.027499 4.824543 6.581339 28 C 6.084588 9.979826 13.511968 7.437808 8.762381 29 C 6.286456 9.364405 12.243233 5.993444 7.732847 30 C 6.762837 10.273256 13.435576 7.210832 8.751267 31 C 8.194578 11.665104 14.695565 8.437729 9.987435 32 H 2.779037 2.381525 6.067901 3.302795 4.077923 33 H 3.339728 3.899868 7.421089 2.562093 2.075129 34 H 3.327042 2.309033 6.395688 3.350386 2.059503 35 H 4.385501 4.992460 6.959870 2.519688 5.193943 36 H 4.792734 3.969974 5.478158 3.099269 5.152521 37 H 3.834301 4.668198 7.096916 3.841212 5.928413 38 H 5.211139 4.581489 6.361590 0.972318 2.492373 39 H 6.448614 4.490774 4.494517 2.324290 3.866857 40 H 6.940290 2.571228 2.606957 5.834926 5.072640 41 H 8.342757 5.191402 2.596015 4.751950 5.410377 42 H 5.805437 3.106803 5.821955 4.844718 2.128836 43 H 2.454236 6.804467 11.093926 6.153101 6.665273 44 H 8.042130 6.160228 6.756824 4.640639 3.128827 45 H 4.446120 8.708000 12.661339 7.039740 8.055986 46 H 4.891281 7.368325 10.096523 3.867763 5.866011 47 H 6.788083 10.848367 14.510092 8.485796 9.698914 48 H 7.106959 9.826718 12.352712 6.131577 7.994549 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967706 2.255851 0.000000 9 N 7.609551 10.663842 12.730676 0.000000 10 C 3.197278 2.982270 4.422388 10.315738 0.000000 11 C 2.488972 4.473406 5.861991 10.038161 1.558814 12 C 3.532743 2.428374 3.602884 10.317883 1.548875 13 C 4.647933 3.362839 4.199081 11.764857 1.535959 14 C 3.030558 5.405570 6.924593 10.115390 2.552607 15 C 1.295926 4.929141 6.480435 8.866422 2.545180 16 C 5.505953 4.193984 4.366849 12.869804 2.575182 17 C 5.471198 3.661127 4.525519 12.154462 2.547077 18 C 1.378694 6.016323 7.784978 6.865581 4.404424 19 C 6.838838 5.091051 4.839899 14.169364 3.864693 20 C 6.810636 4.649416 4.983311 13.511655 3.841329 21 C 6.033587 2.199838 1.321850 12.262932 3.532236 22 C 2.313115 6.493632 7.967151 7.770313 4.786894 23 C 7.377820 5.257302 5.110476 14.437721 4.329266 24 C 2.456036 6.720775 8.646542 5.390157 5.504967 25 C 6.433115 1.322148 1.354853 11.768169 4.084448 26 C 3.735054 7.952310 9.793140 4.831895 6.808671 27 C 2.834905 6.440425 8.542255 4.834452 5.529399 28 C 4.871591 8.793517 10.714983 3.509022 7.898511 29 C 4.217824 7.448520 9.580830 3.511581 6.821632 30 C 5.066451 8.570416 10.619627 2.595381 7.905921 31 C 6.468037 9.698411 11.763453 1.159612 9.226418 32 H 3.327087 4.964037 5.975619 10.936278 2.141834 33 H 2.941027 2.716478 4.200889 9.325738 2.162368 34 H 3.963730 3.304068 3.917956 10.955874 2.197213 35 H 2.798401 5.327322 7.104876 9.326698 2.824710 36 H 4.063832 5.509711 6.830660 11.074526 2.769644 37 H 3.273940 6.411385 7.882694 10.188190 3.500171 38 H 3.758877 2.000151 4.091325 9.619181 1.934405 39 H 5.238668 3.566870 4.853681 11.448870 2.708104 40 H 7.575190 5.908155 5.357134 15.012322 4.726863 41 H 7.550844 5.240328 5.595349 13.920315 4.710303 42 H 6.355552 3.227543 2.150854 12.858506 3.921020 43 H 3.355244 7.340087 8.712093 7.736555 5.803122 44 H 7.158299 2.101011 2.148986 11.969076 4.924217 45 H 4.091353 8.411465 10.104238 5.634153 7.119317 46 H 2.461076 5.629277 7.798265 5.654204 4.722915 47 H 5.835863 9.773913 11.635241 3.488798 8.888262 48 H 4.850074 7.532939 9.720990 3.493037 7.133056 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908654 3.081559 0.000000 15 C 1.507025 2.892275 3.867348 2.493819 0.000000 16 C 3.173007 3.085692 1.393390 3.859410 4.490455 17 C 3.557837 3.644792 1.394750 3.618243 4.906229 18 C 3.671334 4.390780 5.883863 4.290996 2.217237 19 C 4.450752 4.387594 2.448620 4.880421 5.828771 20 C 4.735822 4.804299 2.438019 4.683211 6.161378 21 C 4.826912 2.529374 3.452429 6.031728 5.404838 22 C 3.915544 4.534751 6.174738 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202011 6.525058 24 C 4.936922 5.496873 7.012082 5.346368 3.584050 25 C 5.612065 3.472979 4.080614 6.529603 6.168956 26 C 6.158953 6.675995 8.318085 6.586629 4.723077 27 C 5.214418 5.678886 6.994704 5.425121 4.119273 28 C 7.350356 7.785802 9.413008 7.668692 5.971554 29 C 6.575385 6.946478 8.261460 6.692276 5.504192 30 C 7.531142 7.905161 9.390067 7.716528 6.299791 31 C 8.911608 9.227561 10.690920 9.029886 7.717183 32 H 1.093884 2.827326 2.628900 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175636 2.618884 34 H 2.743004 1.089171 2.866598 4.223856 3.054097 35 H 2.164646 4.179449 3.549302 1.090393 2.748822 36 H 2.171201 4.246901 2.712311 1.092620 3.446459 37 H 2.164334 4.705799 4.022622 1.092554 2.726856 38 H 3.222406 2.419335 2.720805 3.771891 3.750690 39 H 3.737926 3.885601 2.128409 3.606951 4.928008 40 H 5.167157 5.066206 3.424111 5.667707 6.473078 41 H 5.614701 5.714449 3.422377 5.379479 7.016630 42 H 4.981792 2.865564 3.745326 6.269488 5.555503 43 H 4.951032 5.405477 7.173818 5.815566 3.496366 44 H 6.468581 4.456012 4.879429 7.253671 7.021177 45 H 6.341016 6.897380 8.601460 6.865021 4.848792 46 H 4.564517 5.031209 6.130398 4.701240 3.713347 47 H 8.288513 8.713010 10.405926 8.628105 6.867540 48 H 7.040401 7.345944 8.495964 7.042681 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623590 6.791231 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491741 4.159060 6.818447 4.215541 4.791826 22 C 6.646803 7.273685 1.367406 8.001200 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890918 7.762433 1.475678 9.245009 9.135360 25 C 4.666047 4.190021 7.299446 5.280030 4.851710 26 C 9.115350 9.127095 2.510761 10.481143 10.494478 27 C 8.058939 7.517307 2.482092 9.366386 8.896017 28 C 10.301886 10.113299 3.780892 11.660635 11.493865 29 C 9.375994 8.681280 3.761775 10.665401 10.048617 30 C 10.420923 9.916491 4.270237 11.746662 11.294456 31 C 11.767721 11.135089 5.705980 13.078526 12.502728 32 H 2.754502 3.835494 4.311137 3.979368 4.804542 33 H 4.136650 4.474069 3.596622 5.461206 5.726620 34 H 2.925429 4.168169 4.666888 4.207786 5.167316 35 H 4.583800 3.832183 4.100553 5.607191 4.993653 36 H 3.406214 2.990246 5.353783 4.191197 3.845352 37 H 4.579302 4.618852 4.323572 5.545378 5.575182 38 H 3.999836 2.888776 4.900280 5.050727 4.202145 39 H 3.348938 1.083056 6.579390 3.865515 2.147202 40 H 2.151803 3.864852 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398482 1.083084 42 H 3.389130 4.640206 7.065952 4.039924 5.153726 43 H 7.562944 8.310613 2.211318 8.906868 9.566122 44 H 5.551209 4.730305 8.029456 6.047708 5.283376 45 H 9.256006 9.530185 2.741043 10.622086 10.870136 46 H 7.278564 6.543907 2.668203 8.543990 7.914398 47 H 11.243204 11.149541 4.656573 12.609551 12.527828 48 H 9.700018 8.750816 4.629251 10.935667 10.086043 21 22 23 24 25 21 C 0.000000 22 C 6.867621 0.000000 23 C 4.793879 8.835909 0.000000 24 C 7.817060 2.539587 9.776610 0.000000 25 C 2.088616 7.704300 5.338469 7.997332 0.000000 26 C 8.939030 3.035942 11.084371 1.399933 9.195479 27 C 7.884315 3.763268 9.710479 1.399827 7.702753 28 C 9.965387 4.416115 12.180647 2.421252 10.009246 29 C 9.027912 4.946905 10.939484 2.420815 8.652383 30 C 10.007045 5.211784 12.117220 2.794779 9.764414 31 C 11.236848 6.623736 13.388198 4.230547 10.841785 32 H 4.831082 4.224017 4.836650 5.693118 5.969595 33 H 3.243412 3.829502 6.113355 4.585577 3.882360 34 H 2.647159 4.489185 5.156179 5.921561 4.135071 35 H 6.336573 4.874084 5.750331 4.904301 6.507978 36 H 6.022241 5.793400 4.349335 6.405493 6.493224 37 H 6.910311 4.662605 5.961432 5.391932 7.551025 38 H 3.710277 5.646789 5.099116 5.568619 3.194221 39 H 4.615809 7.252675 3.371002 7.380100 4.214227 40 H 4.697732 8.506262 2.160709 9.964720 6.002152 41 H 5.603620 9.413101 2.143075 9.806591 5.336340 42 H 1.080393 6.910544 4.872127 8.184762 3.148067 43 H 7.604680 1.079786 9.805193 2.944073 8.506697 44 H 3.132450 8.545002 5.901582 8.591557 1.080254 45 H 9.156243 2.749307 11.340014 2.161332 9.637458 46 H 7.197640 4.021163 8.793291 2.144979 6.898995 47 H 10.865079 5.081480 13.177753 3.404590 10.970350 48 H 9.296436 5.885193 11.079631 3.404221 8.682631 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140808 8.074817 7.519130 8.387941 33 H 5.726522 4.789540 6.796262 6.025033 6.925667 34 H 6.987030 6.324536 8.191646 7.632535 8.477436 35 H 6.201679 4.737551 7.149385 5.917434 7.029262 36 H 7.666844 6.402983 8.731512 7.639930 8.721930 37 H 6.497194 5.641534 7.608458 6.888016 7.781182 38 H 6.926350 5.151280 7.762806 6.223340 7.459306 39 H 8.772867 6.957401 9.651407 8.028813 9.322655 40 H 11.143030 10.193599 12.371254 11.519815 12.545821 41 H 11.188282 9.440388 12.115176 10.514597 11.810770 42 H 9.238927 8.418581 10.348281 9.620596 10.523045 43 H 2.934100 4.300156 4.263568 5.301769 5.288120 44 H 9.792671 8.146960 10.498762 8.976910 10.127230 45 H 1.084553 3.401273 2.132556 3.871250 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238725 3.322196 0.000000 34 H 9.841038 2.599019 1.779351 0.000000 35 H 8.278140 3.058740 4.261125 4.720136 0.000000 36 H 10.008264 2.496807 4.737952 4.537812 1.776506 37 H 9.099697 2.478571 4.893224 4.857087 1.774729 38 H 8.624279 4.034606 2.557302 3.475646 3.466690 39 H 10.472431 4.285718 4.507763 4.622780 3.501486 40 H 13.904335 4.514568 6.141128 4.681949 6.487675 41 H 12.955632 5.777871 6.575290 6.168809 5.545187 42 H 11.801594 4.751533 3.639216 2.544057 6.733972 43 H 6.629017 5.160646 4.661180 5.263406 5.932403 44 H 11.108837 6.907180 4.771605 5.186597 7.116732 45 H 4.584773 6.835416 5.987021 7.042483 6.638817 46 H 4.601056 5.573723 4.243888 5.789898 3.927069 47 H 2.673484 8.952187 7.713087 9.051058 8.152378 48 H 2.675298 8.048728 6.475264 8.136759 6.159155 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969470 4.807585 0.000000 39 H 3.114210 4.662210 2.413474 0.000000 40 H 5.007786 6.207897 6.026129 4.947820 0.000000 41 H 4.500222 6.268655 4.752599 2.497633 4.296163 42 H 6.248650 7.041133 4.525501 5.267112 4.289664 43 H 6.833332 5.630713 6.634484 8.310793 9.344203 44 H 7.180132 8.307858 3.719390 4.592587 6.800090 45 H 7.953042 6.665678 7.481921 9.286304 11.196334 46 H 5.601874 5.076295 4.192808 5.928578 9.423358 47 H 9.703360 8.498807 8.809616 10.713112 13.283113 48 H 7.904885 7.330869 6.277381 7.993169 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055471 0.000000 43 H 10.456075 7.579717 0.000000 44 H 5.570301 4.163439 9.350198 0.000000 45 H 11.633136 9.333827 2.299885 10.316087 0.000000 46 H 8.415270 7.800391 4.763194 7.314271 4.292755 47 H 13.169172 11.201696 4.722880 11.469472 2.457480 48 H 10.449402 9.982988 6.317872 8.883969 4.955323 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833010 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409683856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987973885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3249 2869. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000032 -0.000001926 -0.000001207 2 9 0.000000014 -0.000001247 -0.000000470 3 9 -0.000000072 0.000000946 -0.000000234 4 8 -0.000000049 0.000000775 0.000000267 5 7 -0.000000157 -0.000000572 0.000001569 6 7 -0.000000021 -0.000000209 -0.000000665 7 7 0.000000024 0.000000169 0.000001910 8 7 0.000000151 -0.000000447 0.000002862 9 7 -0.000000077 0.000001203 0.000000355 10 6 0.000000095 -0.000000031 0.000000034 11 6 -0.000000066 -0.000000119 -0.000000959 12 6 0.000000173 -0.000000724 0.000000669 13 6 -0.000000020 0.000000378 -0.000000183 14 6 0.000000008 0.000000548 -0.000001784 15 6 0.000000271 -0.000000578 -0.000001030 16 6 0.000000019 -0.000000419 -0.000000045 17 6 -0.000000164 0.000001257 0.000000013 18 6 -0.000000163 -0.000000708 -0.000000974 19 6 -0.000000027 -0.000000151 -0.000000401 20 6 -0.000000152 0.000001435 0.000000041 21 6 0.000000159 -0.000000817 0.000002014 22 6 0.000000216 -0.000001776 -0.000000835 23 6 0.000000035 0.000000772 -0.000000244 24 6 0.000000059 -0.000000378 -0.000000528 25 6 -0.000000250 0.000000298 0.000002951 26 6 0.000000159 -0.000000830 -0.000000674 27 6 -0.000000067 0.000000548 -0.000000274 28 6 -0.000000005 -0.000000469 -0.000000438 29 6 0.000000027 0.000000914 0.000000163 30 6 0.000000003 0.000000496 -0.000000146 31 6 -0.000000162 0.000000802 0.000000182 32 1 0.000000112 -0.000000775 -0.000001304 33 1 0.000000056 -0.000000768 0.000000890 34 1 0.000000049 -0.000001453 0.000000471 35 1 -0.000000078 0.000001180 -0.000001446 36 1 -0.000000044 0.000000930 -0.000001736 37 1 -0.000000029 0.000000408 -0.000002398 38 1 -0.000000105 0.000001011 0.000000984 39 1 -0.000000085 0.000001727 0.000000206 40 1 0.000000066 -0.000000729 -0.000000485 41 1 -0.000000147 0.000002149 0.000000131 42 1 0.000000093 -0.000001529 0.000001698 43 1 0.000000194 -0.000002281 -0.000000992 44 1 -0.000000052 0.000000810 0.000003297 45 1 0.000000101 -0.000001537 -0.000001015 46 1 -0.000000055 0.000000907 -0.000000012 47 1 0.000000060 -0.000000833 -0.000000596 48 1 -0.000000131 0.000001643 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000065 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 19 72 DE= -1.36D-12 DEPred=-4.74D-11 R= 2.88D-02 Trust test= 2.88D-02 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00171 0.00291 0.00361 0.00410 0.00606 Eigenvalues --- 0.00738 0.01053 0.01235 0.01511 0.01613 Eigenvalues --- 0.01770 0.01843 0.02023 0.02085 0.02102 Eigenvalues --- 0.02151 0.02163 0.02178 0.02197 0.02208 Eigenvalues --- 0.02211 0.02224 0.02234 0.02253 0.02274 Eigenvalues --- 0.02287 0.02293 0.02339 0.02355 0.02507 Eigenvalues --- 0.02537 0.02836 0.03078 0.03632 0.03874 Eigenvalues --- 0.04959 0.05151 0.05271 0.05572 0.05632 Eigenvalues --- 0.05703 0.05847 0.06416 0.06502 0.06966 Eigenvalues --- 0.08135 0.08162 0.08415 0.09422 0.12359 Eigenvalues --- 0.13775 0.14965 0.15140 0.15922 0.15992 Eigenvalues --- 0.15999 0.16003 0.16004 0.16016 0.16018 Eigenvalues --- 0.16032 0.16121 0.16150 0.16404 0.17203 Eigenvalues --- 0.17897 0.19248 0.20864 0.21950 0.22232 Eigenvalues --- 0.22740 0.22876 0.23118 0.23978 0.24197 Eigenvalues --- 0.24227 0.24662 0.24754 0.25002 0.25095 Eigenvalues --- 0.25215 0.25746 0.25932 0.27062 0.27798 Eigenvalues --- 0.28902 0.29701 0.30149 0.31377 0.31611 Eigenvalues --- 0.32614 0.32872 0.33448 0.34115 0.34522 Eigenvalues --- 0.34578 0.34728 0.34830 0.34944 0.35183 Eigenvalues --- 0.35475 0.35486 0.35498 0.35618 0.35672 Eigenvalues --- 0.35788 0.35887 0.35980 0.36099 0.36442 Eigenvalues --- 0.36963 0.40348 0.41469 0.42262 0.42494 Eigenvalues --- 0.43140 0.43606 0.44541 0.45842 0.46556 Eigenvalues --- 0.46676 0.47054 0.47362 0.47828 0.47870 Eigenvalues --- 0.48108 0.49932 0.50330 0.50563 0.51966 Eigenvalues --- 0.52724 0.53419 0.54765 0.55898 0.61243 Eigenvalues --- 0.62915 0.65320 1.28026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-8.33254246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61168 0.38832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 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0.00000 0.00000 1.92894 A55 2.14085 0.00000 -0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 -0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 -0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 -0.00000 0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 0.00000 -0.00000 2.09256 A81 2.09536 0.00000 -0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83084 0.00000 -0.00001 0.00001 0.00000 -2.83084 D6 -0.74549 -0.00000 -0.00001 0.00001 0.00000 -0.74548 D7 1.36992 -0.00000 -0.00001 0.00001 0.00000 1.36992 D8 3.03580 0.00000 0.00000 0.00001 0.00001 3.03581 D9 0.01144 0.00000 -0.00000 -0.00000 -0.00000 0.01144 D10 -1.03239 0.00000 0.00001 -0.00000 0.00001 -1.03238 D11 1.05127 0.00000 0.00001 -0.00000 0.00001 1.05128 D12 3.11689 0.00000 0.00001 -0.00000 0.00001 3.11689 D13 1.96472 0.00000 0.00001 0.00001 0.00002 1.96474 D14 -2.23481 0.00000 0.00001 0.00001 0.00002 -2.23479 D15 -0.16920 0.00000 0.00001 0.00001 0.00002 -0.16917 D16 -0.01773 -0.00000 0.00000 0.00000 0.00000 -0.01773 D17 3.12858 0.00000 -0.00000 0.00000 0.00000 3.12858 D18 -3.02687 -0.00000 -0.00000 -0.00001 -0.00001 -3.02688 D19 0.11944 -0.00000 -0.00001 -0.00001 -0.00001 0.11943 D20 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D21 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D22 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D23 -3.12669 0.00000 0.00000 -0.00000 0.00000 -3.12669 D24 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 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0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.029501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716837 2.594906 2 9 0 -3.549019 -0.961903 1.776657 3 9 0 -6.994104 -0.947367 -1.385884 4 8 0 -0.814746 0.224937 -1.275962 5 7 0 -2.101915 2.015406 0.698693 6 7 0 1.550930 -1.060915 0.252295 7 7 0 -1.836197 2.723548 -0.423169 8 7 0 -3.642117 3.569124 0.631589 9 7 0 8.616254 1.014726 -1.665565 10 6 0 -1.510496 -0.227554 -0.142377 11 6 0 -0.881035 -1.589879 0.279228 12 6 0 -1.350842 0.812440 0.994257 13 6 0 -2.997671 -0.432033 -0.467443 14 6 0 -0.814493 -2.562920 -0.902279 15 6 0 0.484315 -1.420823 0.894341 16 6 0 -3.942820 -0.785193 0.493549 17 6 0 -3.470368 -0.263528 -1.768786 18 6 0 2.651578 -0.990961 1.079627 19 6 0 -5.287140 -0.963921 0.218972 20 6 0 -4.810632 -0.433407 -2.097507 21 6 0 -3.185574 2.525979 1.302935 22 6 0 2.407052 -1.309651 2.386700 23 6 0 -5.697938 -0.780535 -1.092157 24 6 0 3.945300 -0.575423 0.504094 25 6 0 -2.786463 3.642799 -0.416291 26 6 0 5.143796 -0.717375 1.213510 27 6 0 3.978005 -0.023369 -0.781861 28 6 0 6.346655 -0.308215 0.660803 29 6 0 5.176108 0.387208 -1.344905 30 6 0 6.366447 0.247964 -0.623237 31 6 0 7.610797 0.671954 -1.200523 32 1 0 -1.537706 -2.008202 1.047585 33 1 0 -0.294346 1.072322 1.085279 34 1 0 -1.710239 0.424354 1.946369 35 1 0 -0.148924 -2.172576 -1.672738 36 1 0 -1.807661 -2.710413 -1.333187 37 1 0 -0.435137 -3.531216 -0.567369 38 1 0 -0.997087 1.175223 -1.371420 39 1 0 -2.754323 0.001205 -2.537035 40 1 0 -5.985200 -1.234294 1.000747 41 1 0 -5.166138 -0.300244 -3.111880 42 1 0 -3.593536 2.113608 2.214399 43 1 0 3.090660 -1.315253 3.222515 44 1 0 -2.856900 4.391246 -1.192059 45 1 0 5.146239 -1.162942 2.202307 46 1 0 3.049898 0.079737 -1.331650 47 1 0 7.271354 -0.422588 1.214901 48 1 0 5.194718 0.816571 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743280 4.676589 0.000000 4 O 4.605390 4.266535 6.290536 0.000000 5 N 5.066713 3.481449 6.087446 2.960041 0.000000 6 N 2.560455 5.323811 8.701387 3.096032 4.796489 7 N 5.960361 4.621205 6.403627 2.830843 1.353013 8 N 7.148885 4.674404 5.975342 4.776648 2.188781 9 N 9.351761 12.796476 15.735670 9.472028 11.021352 10 C 3.851071 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123265 6.368284 2.390935 3.829436 12 C 3.658191 2.931283 6.372472 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855208 14 C 3.924395 4.149408 6.405582 2.812790 5.018131 15 C 1.746809 4.154139 7.832646 3.017665 4.305175 16 C 5.227566 1.353762 3.587325 3.733146 3.357733 17 C 6.243757 3.614426 3.609843 2.744777 3.626935 18 C 2.535818 6.239719 9.955894 4.363784 5.637291 19 C 6.533476 2.333978 2.342982 4.863180 4.387731 20 C 7.389973 4.108542 2.353320 4.132245 4.599191 21 C 5.931038 3.538619 5.813672 4.191220 1.341681 22 C 1.716823 5.997321 10.136339 5.113711 5.851167 23 C 7.488401 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611412 11.107697 5.144630 6.581723 25 C 7.093347 5.156917 6.301903 4.038376 2.088110 26 C 4.710919 8.714468 12.415247 6.526075 7.761022 27 C 4.967476 8.005182 11.027502 4.824547 6.581343 28 C 6.084588 9.979819 13.511969 7.437807 8.762361 29 C 6.286457 9.364405 12.243237 5.993448 7.732848 30 C 6.762837 10.273253 13.435579 7.210833 8.751257 31 C 8.194578 11.665100 14.695567 8.437730 9.987424 32 H 2.779036 2.381526 6.067901 3.302795 4.077926 33 H 3.339725 3.899867 7.421088 2.562096 2.075129 34 H 3.327042 2.309031 6.395683 3.350387 2.059503 35 H 4.385501 4.992464 6.959879 2.519686 5.193944 36 H 4.792735 3.969980 5.478166 3.099264 5.152522 37 H 3.834301 4.668199 7.096922 3.841210 5.928413 38 H 5.211139 4.581490 6.361589 0.972319 2.492372 39 H 6.448613 4.490774 4.494517 2.324289 3.866856 40 H 6.940286 2.571228 2.606957 5.834926 5.072641 41 H 8.342757 5.191402 2.596015 4.751949 5.410376 42 H 5.805432 3.106826 5.821982 4.844726 2.128836 43 H 2.454235 6.804461 11.093924 6.153103 6.665268 44 H 8.042128 6.160236 6.756835 4.640643 3.128827 45 H 4.446119 8.707991 12.661340 7.039738 8.055960 46 H 4.891283 7.368329 10.096527 3.867771 5.866027 47 H 6.788082 10.848359 14.510092 8.485794 9.698889 48 H 7.106960 9.826720 12.352716 6.131582 7.994557 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967702 2.255851 0.000000 9 N 7.609551 10.663833 12.730653 0.000000 10 C 3.197278 2.982269 4.422398 10.315736 0.000000 11 C 2.488972 4.473405 5.862000 10.038161 1.558814 12 C 3.532740 2.428374 3.602885 10.317876 1.548875 13 C 4.647934 3.362837 4.199100 11.764856 1.535959 14 C 3.030559 5.405568 6.924606 10.115391 2.552607 15 C 1.295926 4.929139 6.480436 8.866422 2.545180 16 C 5.505953 4.193983 4.366870 12.869803 2.575183 17 C 5.471200 3.661123 4.525541 12.154465 2.547077 18 C 1.378694 6.016319 7.784967 6.865582 4.404423 19 C 6.838839 5.091049 4.839923 14.169364 3.864693 20 C 6.810639 4.649411 4.983337 13.511658 3.841329 21 C 6.033583 2.199837 1.321850 12.262911 3.532245 22 C 2.313115 6.493629 7.967139 7.770313 4.786893 23 C 7.377822 5.257298 5.110502 14.437723 4.329266 24 C 2.456036 6.720769 8.646527 5.390158 5.504965 25 C 6.433111 1.322148 1.354853 11.768152 4.084454 26 C 3.735055 7.952293 9.793108 4.831895 6.808667 27 C 2.834903 6.440432 8.542254 4.834452 5.529401 28 C 4.871592 8.793500 10.714951 3.509022 7.898507 29 C 4.217822 7.448524 9.580825 3.511581 6.821633 30 C 5.066451 8.570409 10.619606 2.595381 7.905920 31 C 6.468037 9.698402 11.763430 1.159612 9.226416 32 H 3.327087 4.964037 5.975631 10.936278 2.141834 33 H 2.941022 2.716481 4.200884 9.325730 2.162368 34 H 3.963727 3.304068 3.917955 10.955868 2.197212 35 H 2.798401 5.327320 7.104888 9.326698 2.824711 36 H 4.063832 5.509707 6.830678 11.074527 2.769643 37 H 3.273942 6.411383 7.882706 10.188194 3.500171 38 H 3.758877 2.000149 4.091332 9.619178 1.934405 39 H 5.238670 3.566866 4.853700 11.448873 2.708104 40 H 7.575190 5.908153 5.357158 15.012320 4.726863 41 H 7.550848 5.240324 5.595375 13.920320 4.710303 42 H 6.355547 3.227543 2.150854 12.858484 3.921032 43 H 3.355244 7.340084 8.712078 7.736557 5.803121 44 H 7.158296 2.101010 2.148986 11.969058 4.924222 45 H 4.091357 8.411441 10.104197 5.634152 7.119312 46 H 2.461071 5.629298 7.798281 5.654204 4.722921 47 H 5.835865 9.773890 11.635199 3.488798 8.888257 48 H 4.850071 7.532951 9.720996 3.493037 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892273 3.867349 2.493819 0.000000 16 C 3.173008 3.085691 1.393390 3.859414 4.490455 17 C 3.557838 3.644791 1.394750 3.618246 4.906230 18 C 3.671335 4.390775 5.883862 4.290997 2.217237 19 C 4.450754 4.387593 2.448620 4.880427 5.828771 20 C 4.735824 4.804298 2.438019 4.683216 6.161380 21 C 4.826920 2.529375 3.452445 6.031739 5.404838 22 C 3.915544 4.534747 6.174737 4.771417 2.436475 23 C 5.073291 5.078182 2.793414 5.202017 6.525059 24 C 4.936922 5.496867 7.012082 5.346369 3.584050 25 C 5.612070 3.472980 4.080623 6.529609 6.168956 26 C 6.158956 6.675981 8.318083 6.586639 4.723078 27 C 5.214416 5.678889 6.994706 5.425114 4.119272 28 C 7.350358 7.785789 9.413006 7.668700 5.971555 29 C 6.575384 6.946479 8.261462 6.692270 5.504191 30 C 7.531143 7.905154 9.390067 7.716530 6.299791 31 C 8.911608 9.227554 10.690920 9.029887 7.717183 32 H 1.093884 2.827328 2.628900 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175634 2.618881 34 H 2.743004 1.089171 2.866595 4.223856 3.054097 35 H 2.164646 4.179448 3.549307 1.090393 2.748821 36 H 2.171201 4.246901 2.712314 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222406 2.419335 2.720806 3.771889 3.750691 39 H 3.737926 3.885600 2.128408 3.606952 4.928010 40 H 5.167159 5.066205 3.424111 5.667713 6.473078 41 H 5.614702 5.714448 3.422377 5.379484 7.016632 42 H 4.981803 2.865565 3.745347 6.269504 5.555504 43 H 4.951032 5.405473 7.173816 5.815567 3.496365 44 H 6.468585 4.456012 4.879437 7.253677 7.021177 45 H 6.341020 6.897360 8.601457 6.865036 4.848795 46 H 4.564513 5.031223 6.130403 4.701224 3.713345 47 H 8.288516 8.712992 10.405923 8.628116 6.867541 48 H 7.040398 7.345951 8.495968 7.042670 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791232 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491760 4.159077 6.818436 4.215561 4.791845 22 C 6.646800 7.273686 1.367406 8.001197 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890916 7.762435 1.475678 9.245008 9.135362 25 C 4.666057 4.190032 7.299438 5.280040 4.851721 26 C 9.115346 9.127096 2.510761 10.481141 10.494479 27 C 8.058940 7.517311 2.482092 9.366388 8.896021 28 C 10.301882 10.113300 3.780892 11.660632 11.493867 29 C 9.375995 8.681284 3.761775 10.665403 10.048621 30 C 10.420922 9.916493 4.270238 11.746662 11.294460 31 C 11.767719 11.135092 5.705981 13.078525 12.502731 32 H 2.754502 3.835494 4.311137 3.979369 4.804542 33 H 4.136649 4.474069 3.596614 5.461205 5.726620 34 H 2.925425 4.168166 4.666884 4.207782 5.167312 35 H 4.583806 3.832190 4.100553 5.607198 4.993661 36 H 3.406220 2.990248 5.353784 4.191205 3.845357 37 H 4.579305 4.618854 4.323575 5.545382 5.575186 38 H 3.999836 2.888776 4.900280 5.050727 4.202144 39 H 3.348938 1.083056 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389155 4.640227 7.065940 4.039952 5.153750 43 H 7.562940 8.310613 2.211318 8.906864 9.566122 44 H 5.551218 4.730315 8.029448 6.047718 5.283387 45 H 9.256001 9.530186 2.741044 10.622082 10.870137 46 H 7.278568 6.543912 2.668203 8.543994 7.914403 47 H 11.243199 11.149542 4.656573 12.609547 12.527830 48 H 9.700021 8.750820 4.629251 10.935670 10.086048 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793899 8.835908 0.000000 24 C 7.817045 2.539588 9.776611 0.000000 25 C 2.088616 7.704293 5.338480 7.997321 0.000000 26 C 8.939001 3.035940 11.084371 1.399933 9.195454 27 C 7.884314 3.763270 9.710482 1.399827 7.702757 28 C 9.965358 4.416115 12.180647 2.421252 10.009220 29 C 9.027908 4.946906 10.939487 2.420815 8.652383 30 C 10.007027 5.211785 12.117222 2.794780 9.764399 31 C 11.236829 6.623737 13.388199 4.230548 10.841769 32 H 4.831093 4.224016 4.836651 5.693118 5.969602 33 H 3.243407 3.829497 6.113355 4.585569 3.882359 34 H 2.647158 4.489181 5.156175 5.921556 4.135071 35 H 6.336583 4.874084 5.750339 4.904301 6.507984 36 H 6.022256 5.793401 4.349342 6.405494 6.493232 37 H 6.910322 4.662608 5.961436 5.391937 7.551030 38 H 3.710281 5.646789 5.099115 5.568618 3.194225 39 H 4.615823 7.252675 3.371002 7.380103 4.214237 40 H 4.697752 8.506259 2.160709 9.964718 6.002163 41 H 5.603638 9.413102 2.143075 9.806595 5.336352 42 H 1.080393 6.910531 4.872154 8.184747 3.148067 43 H 7.604666 1.079786 9.805190 2.944074 8.506689 44 H 3.132450 8.544995 5.901593 8.591546 1.080254 45 H 9.156206 2.749304 11.340013 2.161333 9.637425 46 H 7.197655 4.021166 8.793295 2.144979 6.899014 47 H 10.865041 5.081479 13.177753 3.404591 10.970316 48 H 9.296441 5.885195 11.079635 3.404221 8.682641 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807072 6.140806 8.074819 7.519128 8.387941 33 H 5.726504 4.789544 6.796246 6.025035 6.925659 34 H 6.987018 6.324540 8.191634 7.632538 8.477431 35 H 6.201687 4.737541 7.149392 5.917426 7.029262 36 H 7.666852 6.402976 8.731519 7.639923 8.721930 37 H 6.497209 5.641527 7.608472 6.888010 7.781187 38 H 6.926344 5.151286 7.762800 6.223344 7.459304 39 H 8.772869 6.957405 9.651409 8.028817 9.322658 40 H 11.143026 10.193600 12.371250 11.519816 12.545820 41 H 11.188286 9.440392 12.115181 10.514602 11.810774 42 H 9.238896 8.418579 10.348250 9.620590 10.523025 43 H 2.934097 4.300160 4.263566 5.301773 5.288122 44 H 9.792646 8.146964 10.498736 8.976910 10.127215 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238717 3.322196 0.000000 34 H 9.841033 2.599021 1.779351 0.000000 35 H 8.278140 3.058740 4.261122 4.720136 0.000000 36 H 10.008265 2.496808 4.737951 4.537812 1.776506 37 H 9.099702 2.478569 4.893223 4.857088 1.774729 38 H 8.624276 4.034607 2.557304 3.475646 3.466689 39 H 10.472434 4.285717 4.507764 4.622778 3.501490 40 H 13.904334 4.514569 6.141127 4.681945 6.487682 41 H 12.955637 5.777871 6.575290 6.168806 5.545195 42 H 11.801573 4.751548 3.639209 2.544057 6.733985 43 H 6.629019 5.160646 4.661175 5.263402 5.932403 44 H 11.108820 6.907186 4.771605 5.186597 7.116737 45 H 4.584773 6.835420 5.986996 7.042464 6.638832 46 H 4.601056 5.573720 4.243905 5.789910 3.927049 47 H 2.673484 8.952189 7.713065 9.051042 8.152389 48 H 2.675298 8.048725 6.475273 8.136766 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969466 4.807583 0.000000 39 H 3.114208 4.662210 2.413474 0.000000 40 H 5.007795 6.207902 6.026129 4.947820 0.000000 41 H 4.500225 6.268659 4.752599 2.497633 4.296163 42 H 6.248671 7.041147 4.525507 5.267129 4.289692 43 H 6.833333 5.630715 6.634484 8.310794 9.344198 44 H 7.180138 8.307863 3.719393 4.592597 6.800100 45 H 7.953057 6.665702 7.481911 9.286306 11.196329 46 H 5.601858 5.076276 4.192822 5.928583 9.423362 47 H 9.703371 8.498827 8.809607 10.713114 13.283108 48 H 7.904873 7.330857 6.277390 7.993173 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055494 0.000000 43 H 10.456075 7.579700 0.000000 44 H 5.570312 4.163439 9.350190 0.000000 45 H 11.633140 9.333787 2.299876 10.316054 0.000000 46 H 8.415275 7.800404 4.763200 7.314291 4.292755 47 H 13.169176 11.201656 4.722877 11.469437 2.457480 48 H 10.449407 9.982991 6.317877 8.883980 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6405491052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5983781630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1296 818. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3347 2938. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000189 -0.000001842 -0.000001265 2 9 0.000000073 -0.000001261 -0.000000449 3 9 -0.000000104 0.000000935 -0.000000253 4 8 -0.000000006 0.000000936 0.000000317 5 7 0.000000057 -0.000000448 0.000001521 6 7 0.000000042 -0.000000146 -0.000000827 7 7 -0.000000010 0.000000294 0.000002344 8 7 -0.000000155 -0.000000486 0.000002714 9 7 -0.000000040 0.000001192 0.000000325 10 6 -0.000000127 0.000000075 0.000000017 11 6 0.000000003 -0.000000166 -0.000001070 12 6 0.000000061 -0.000000643 0.000000763 13 6 -0.000000097 0.000000306 -0.000000117 14 6 -0.000000048 0.000000613 -0.000001695 15 6 -0.000000084 -0.000000677 -0.000000824 16 6 0.000000077 -0.000000342 -0.000000373 17 6 0.000000040 0.000001213 0.000000225 18 6 0.000000134 -0.000000815 -0.000000636 19 6 0.000000074 -0.000000174 -0.000000294 20 6 -0.000000119 0.000001430 -0.000000029 21 6 0.000000244 -0.000001075 0.000002003 22 6 0.000000093 -0.000001694 -0.000000993 23 6 -0.000000061 0.000000730 -0.000000174 24 6 0.000000044 -0.000000373 -0.000000564 25 6 0.000000016 0.000000214 0.000002684 26 6 0.000000085 -0.000000870 -0.000000734 27 6 0.000000005 0.000000594 -0.000000148 28 6 0.000000052 -0.000000444 -0.000000681 29 6 0.000000075 0.000000981 0.000000192 30 6 0.000000063 0.000000468 -0.000000112 31 6 -0.000000350 0.000000758 0.000000299 32 1 0.000000085 -0.000000767 -0.000001273 33 1 0.000000042 -0.000000812 0.000000835 34 1 0.000000117 -0.000001373 0.000000408 35 1 -0.000000074 0.000001167 -0.000001467 36 1 -0.000000050 0.000000918 -0.000001755 37 1 -0.000000008 0.000000375 -0.000002416 38 1 -0.000000098 0.000000918 0.000000935 39 1 -0.000000156 0.000001763 0.000000194 40 1 0.000000046 -0.000000733 -0.000000509 41 1 -0.000000165 0.000002162 0.000000097 42 1 0.000000072 -0.000001593 0.000001747 43 1 0.000000148 -0.000002292 -0.000001045 44 1 -0.000000097 0.000000838 0.000003314 45 1 0.000000118 -0.000001621 -0.000001022 46 1 -0.000000100 0.000000993 -0.000000016 47 1 0.000000034 -0.000000915 -0.000000630 48 1 -0.000000141 0.000001690 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000111 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 19 73 DE= -6.37D-12 DEPred=-2.03D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00098 0.00320 0.00375 0.00437 0.00608 Eigenvalues --- 0.00781 0.01056 0.01299 0.01504 0.01657 Eigenvalues --- 0.01800 0.01843 0.02027 0.02084 0.02102 Eigenvalues --- 0.02151 0.02162 0.02179 0.02197 0.02208 Eigenvalues --- 0.02211 0.02225 0.02232 0.02254 0.02273 Eigenvalues --- 0.02287 0.02293 0.02347 0.02422 0.02513 Eigenvalues --- 0.02562 0.02847 0.03178 0.03691 0.03887 Eigenvalues --- 0.04890 0.05150 0.05331 0.05592 0.05632 Eigenvalues --- 0.05707 0.05937 0.06465 0.06680 0.06887 Eigenvalues --- 0.08149 0.08220 0.08397 0.09440 0.12362 Eigenvalues --- 0.13933 0.14301 0.15146 0.15951 0.15995 Eigenvalues --- 0.15999 0.16004 0.16005 0.16015 0.16027 Eigenvalues --- 0.16034 0.16149 0.16167 0.16386 0.17251 Eigenvalues --- 0.18023 0.19302 0.21480 0.21853 0.22387 Eigenvalues --- 0.22699 0.22960 0.23224 0.23962 0.24219 Eigenvalues --- 0.24371 0.24552 0.24741 0.24999 0.25210 Eigenvalues --- 0.25288 0.25770 0.25947 0.27068 0.27867 Eigenvalues --- 0.28535 0.29591 0.30198 0.31603 0.31665 Eigenvalues --- 0.32488 0.32976 0.33823 0.34121 0.34524 Eigenvalues --- 0.34582 0.34735 0.34836 0.34981 0.35188 Eigenvalues --- 0.35466 0.35490 0.35498 0.35623 0.35674 Eigenvalues --- 0.35814 0.35885 0.36020 0.36110 0.36520 Eigenvalues --- 0.36901 0.40557 0.41552 0.42263 0.42500 Eigenvalues --- 0.43142 0.43581 0.44526 0.45726 0.46535 Eigenvalues --- 0.46658 0.47167 0.47486 0.47836 0.47969 Eigenvalues --- 0.48100 0.49941 0.50281 0.51192 0.52114 Eigenvalues --- 0.52790 0.53482 0.55351 0.55919 0.61422 Eigenvalues --- 0.62855 0.65701 1.28267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.24427345D-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: 0.37809 0.62191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 -0.00000 0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 0.00000 2.15904 A42 2.13237 0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12093 0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 -0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 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0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.594699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716853 2.594902 2 9 0 -3.549016 -0.961863 1.776666 3 9 0 -6.994106 -0.947367 -1.385870 4 8 0 -0.814746 0.224930 -1.275973 5 7 0 -2.101907 2.015410 0.698681 6 7 0 1.550929 -1.060914 0.252295 7 7 0 -1.836208 2.723541 -0.423191 8 7 0 -3.642117 3.569121 0.631585 9 7 0 8.616252 1.014747 -1.665546 10 6 0 -1.510493 -0.227554 -0.142382 11 6 0 -0.881036 -1.589879 0.279227 12 6 0 -1.350830 0.812446 0.994245 13 6 0 -2.997670 -0.432031 -0.467443 14 6 0 -0.814496 -2.562924 -0.902278 15 6 0 0.484314 -1.420826 0.894340 16 6 0 -3.942819 -0.785172 0.493556 17 6 0 -3.470368 -0.263547 -1.768787 18 6 0 2.651577 -0.990967 1.079626 19 6 0 -5.287140 -0.963900 0.218984 20 6 0 -4.810633 -0.433427 -2.097504 21 6 0 -3.185560 2.525983 1.302933 22 6 0 2.407052 -1.309668 2.386698 23 6 0 -5.697939 -0.780534 -1.092147 24 6 0 3.945299 -0.575425 0.504097 25 6 0 -2.786477 3.642789 -0.416309 26 6 0 5.143798 -0.717409 1.213500 27 6 0 3.978000 -0.023334 -0.781843 28 6 0 6.346657 -0.308243 0.660797 29 6 0 5.176103 0.387250 -1.344883 30 6 0 6.366445 0.247974 -0.623227 31 6 0 7.610795 0.671970 -1.200508 32 1 0 -1.537709 -2.008198 1.047584 33 1 0 -0.294333 1.072328 1.085254 34 1 0 -1.710217 0.424366 1.946362 35 1 0 -0.148927 -2.172583 -1.672738 36 1 0 -1.807665 -2.710417 -1.333184 37 1 0 -0.435141 -3.531219 -0.567365 38 1 0 -0.997096 1.175213 -1.371441 39 1 0 -2.754323 0.001171 -2.537042 40 1 0 -5.985200 -1.234256 1.000765 41 1 0 -5.166140 -0.300281 -3.111880 42 1 0 -3.593508 2.113620 2.214407 43 1 0 3.090661 -1.315274 3.222511 44 1 0 -2.856928 4.391229 -1.192082 45 1 0 5.146244 -1.163007 2.202283 46 1 0 3.049890 0.079796 -1.331622 47 1 0 7.271359 -0.422641 1.214885 48 1 0 5.194710 0.816641 -2.340168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443029 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066726 3.481426 6.087447 2.960044 0.000000 6 N 2.560455 5.323810 8.701385 3.096032 4.796482 7 N 5.960382 4.621178 6.403611 2.830844 1.353013 8 N 7.148894 4.674365 5.975334 4.776652 2.188781 9 N 9.351759 12.796467 15.735673 9.472028 11.021335 10 C 3.851077 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123275 6.368280 2.390935 3.829436 12 C 3.658202 2.931275 6.372477 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924389 4.149426 6.405581 2.812788 5.018131 15 C 1.746808 4.154142 7.832642 3.017669 4.305175 16 C 5.227568 1.353762 3.587325 3.733146 3.357721 17 C 6.243756 3.614425 3.609843 2.744778 3.626945 18 C 2.535818 6.239717 9.955892 4.363789 5.637290 19 C 6.533475 2.333978 2.342982 4.863180 4.387722 20 C 7.389969 4.108542 2.353320 4.132246 4.599201 21 C 5.931044 3.538586 5.813678 4.191224 1.341681 22 C 1.716823 5.997321 10.136336 5.113720 5.851175 23 C 7.488398 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611408 11.107696 5.144633 6.581716 25 C 7.093365 5.156881 6.301883 4.038379 2.088110 26 C 4.710919 8.714467 12.415246 6.526081 7.761030 27 C 4.967474 8.005172 11.027502 4.824543 6.581314 28 C 6.084588 9.979816 13.511969 7.437812 8.762365 29 C 6.286455 9.364394 12.243238 5.993444 7.732819 30 C 6.762836 10.273245 13.435580 7.210834 8.751243 31 C 8.194577 11.665091 14.695569 8.437730 9.987409 32 H 2.779035 2.381540 6.067894 3.302794 4.077925 33 H 3.339749 3.899865 7.421090 2.562090 2.075130 34 H 3.327044 2.309028 6.395695 3.350386 2.059503 35 H 4.385496 4.992478 6.959880 2.519684 5.193943 36 H 4.792729 3.970002 5.478166 3.099262 5.152523 37 H 3.834290 4.668222 7.096920 3.841209 5.928413 38 H 5.211158 4.581481 6.361579 0.972319 2.492377 39 H 6.448612 4.490774 4.494517 2.324290 3.866874 40 H 6.940285 2.571228 2.606956 5.834925 5.072627 41 H 8.342751 5.191402 2.596015 4.751950 5.410390 42 H 5.805429 3.106797 5.822001 4.844730 2.128836 43 H 2.454236 6.804461 11.093920 6.153113 6.665279 44 H 8.042149 6.160198 6.756804 4.640645 3.128827 45 H 4.446119 8.707994 12.661337 7.039747 8.055982 46 H 4.891281 7.368315 10.096527 3.867761 5.865982 47 H 6.788082 10.848358 14.510092 8.485801 9.698901 48 H 7.106958 9.826706 12.352719 6.131574 7.994515 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609552 10.663833 12.730641 0.000000 10 C 3.197274 2.982265 4.422396 10.315731 0.000000 11 C 2.488972 4.473403 5.861996 10.038163 1.558814 12 C 3.532728 2.428375 3.602884 10.317855 1.548875 13 C 4.647931 3.362824 4.199093 11.764854 1.535959 14 C 3.030562 5.405565 6.924604 10.115400 2.552607 15 C 1.295926 4.929146 6.480434 8.866422 2.545181 16 C 5.505952 4.193960 4.366845 12.869798 2.575183 17 C 5.471197 3.661121 4.525552 12.154468 2.547077 18 C 1.378694 6.016331 7.784968 6.865581 4.404422 19 C 6.838838 5.091025 4.839898 14.169361 3.864693 20 C 6.810636 4.649406 4.983346 13.511662 3.841328 21 C 6.033572 2.199837 1.321850 12.262890 3.532245 22 C 2.313115 6.493651 7.967148 7.770312 4.786897 23 C 7.377819 5.257282 5.110494 14.437724 4.329266 24 C 2.456036 6.720778 8.646524 5.390157 5.504963 25 C 6.433113 1.322148 1.354853 11.768153 4.084450 26 C 3.735053 7.952319 9.793123 4.831895 6.808669 27 C 2.834906 6.440417 8.542229 4.834452 5.529392 28 C 4.871591 8.793521 10.714961 3.509022 7.898507 29 C 4.217825 7.448508 9.580799 3.511581 6.821624 30 C 5.066451 8.570412 10.619598 2.595381 7.905915 31 C 6.468037 9.698403 11.763420 1.159612 9.226412 32 H 3.327088 4.964034 5.975623 10.936279 2.141834 33 H 2.941009 2.716485 4.200886 9.325703 2.162367 34 H 3.963709 3.304068 3.917954 10.955838 2.197213 35 H 2.798405 5.327318 7.104888 9.326708 2.824710 36 H 4.063835 5.509701 6.830675 11.074536 2.769644 37 H 3.273946 6.411381 7.882703 10.188205 3.500171 38 H 3.758885 2.000151 4.091337 9.619184 1.934404 39 H 5.238666 3.566876 4.853724 11.448879 2.708104 40 H 7.575189 5.908125 5.357122 15.012316 4.726863 41 H 7.550844 5.240324 5.595394 13.920327 4.710303 42 H 6.355531 3.227542 2.150854 12.858452 3.921033 43 H 3.355244 7.340110 8.712090 7.736553 5.803126 44 H 7.158302 2.101011 2.148986 11.969071 4.924217 45 H 4.091353 8.411480 10.104227 5.634152 7.119317 46 H 2.461077 5.629261 7.798238 5.654204 4.722907 47 H 5.835863 9.773921 11.635220 3.488797 8.888260 48 H 4.850075 7.532919 9.720955 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493818 0.000000 16 C 3.173012 3.085690 1.393390 3.859425 4.490456 17 C 3.557831 3.644798 1.394750 3.618236 4.906226 18 C 3.671334 4.390769 5.883862 4.290997 2.217237 19 C 4.450756 4.387593 2.448620 4.880435 5.828770 20 C 4.735816 4.804305 2.438019 4.683207 6.161375 21 C 4.826917 2.529374 3.452446 6.031739 5.404833 22 C 3.915544 4.534751 6.174738 4.771413 2.436475 23 C 5.073288 5.078186 2.793414 5.202016 6.525056 24 C 4.936922 5.496855 7.012080 5.346372 3.584050 25 C 5.612067 3.472980 4.080610 6.529605 6.168960 26 C 6.158953 6.675981 8.318084 6.586632 4.723077 27 C 5.214419 5.678859 6.994702 5.425131 4.119274 28 C 7.350357 7.785784 9.413007 7.668696 5.971553 29 C 6.575386 6.946449 8.261458 6.692287 5.504193 30 C 7.531143 7.905136 9.390065 7.716536 6.299791 31 C 8.911609 9.227534 10.690918 9.029895 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175633 2.618884 34 H 2.743003 1.089171 2.866602 4.223856 3.054087 35 H 2.164646 4.179445 3.549309 1.090393 2.748822 36 H 2.171201 4.246903 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726855 38 H 3.222407 2.419338 2.720798 3.771886 3.750700 39 H 3.737916 3.885608 2.128409 3.606933 4.928004 40 H 5.167163 5.066204 3.424111 5.667726 6.473079 41 H 5.614693 5.714456 3.422377 5.379470 7.016626 42 H 4.981800 2.865563 3.745354 6.269504 5.555494 43 H 4.951032 5.405479 7.173817 5.815563 3.496365 44 H 6.468582 4.456012 4.879420 7.253671 7.021184 45 H 6.341015 6.897371 8.601459 6.865019 4.848791 46 H 4.564519 5.031179 6.130395 4.701253 3.713348 47 H 8.288513 8.712993 10.405925 8.628108 6.867540 48 H 7.040402 7.345912 8.495962 7.042695 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791231 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491745 4.159094 6.818429 4.215551 4.791862 22 C 6.646800 7.273685 1.367406 8.001196 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890914 7.762435 1.475678 9.245006 9.135362 25 C 4.666028 4.190032 7.299449 5.280009 4.851717 26 C 9.115346 9.127097 2.510761 10.481140 10.494479 27 C 8.058934 7.517310 2.482092 9.366383 8.896022 28 C 10.301881 10.113301 3.780892 11.660631 11.493868 29 C 9.375989 8.681284 3.761775 10.665399 10.048624 30 C 10.420918 9.916494 4.270237 11.746659 11.294462 31 C 11.767715 11.135094 5.705980 13.078523 12.502734 32 H 2.754505 3.835483 4.311137 3.979368 4.804531 33 H 4.136649 4.474071 3.596610 5.461206 5.726623 34 H 2.925430 4.168177 4.666867 4.207790 5.167325 35 H 4.583815 3.832182 4.100555 5.607206 4.993655 36 H 3.406235 2.990236 5.353784 4.191217 3.845346 37 H 4.579317 4.618843 4.323574 5.545392 5.575175 38 H 3.999826 2.888770 4.900294 5.050716 4.202137 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864851 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398482 1.083084 42 H 3.389150 4.640250 7.065923 4.039954 5.153777 43 H 7.562940 8.310614 2.211318 8.906862 9.566121 44 H 5.551185 4.730310 8.029466 6.047680 5.283375 45 H 9.256002 9.530185 2.741043 10.622081 10.870135 46 H 7.278559 6.543910 2.668203 8.543989 7.914403 47 H 11.243200 11.149543 4.656573 12.609547 12.527831 48 H 9.700012 8.750821 4.629251 10.935665 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867611 0.000000 23 C 4.793904 8.835906 0.000000 24 C 7.817034 2.539587 9.776610 0.000000 25 C 2.088616 7.704312 5.338460 7.997330 0.000000 26 C 8.939004 3.035942 11.084370 1.399933 9.195481 27 C 7.884282 3.763268 9.710481 1.399827 7.702741 28 C 9.965357 4.416115 12.180647 2.421252 10.009243 29 C 9.027874 4.946904 10.939487 2.420815 8.652367 30 C 10.007008 5.211783 12.117222 2.794779 9.764403 31 C 11.236808 6.623735 13.388200 4.230547 10.841771 32 H 4.831088 4.224016 4.836644 5.693118 5.969595 33 H 3.243407 3.829509 6.113357 4.585555 3.882363 34 H 2.647156 4.489172 5.156186 5.921534 4.135070 35 H 6.336583 4.874082 5.750340 4.904306 6.507982 36 H 6.022259 5.793398 4.349343 6.405497 6.493225 37 H 6.910320 4.662600 5.961435 5.391939 7.551027 38 H 3.710287 5.646810 5.099105 5.568630 3.194228 39 H 4.615848 7.252676 3.371002 7.380104 4.214253 40 H 4.697732 8.506257 2.160709 9.964716 6.002124 41 H 5.603663 9.413100 2.143075 9.806595 5.336356 42 H 1.080393 6.910521 4.872172 8.184725 3.148067 43 H 7.604669 1.079786 9.805188 2.944072 8.506713 44 H 3.132449 8.545020 5.901564 8.591563 1.080254 45 H 9.156224 2.749307 11.340011 2.161332 9.637466 46 H 7.197607 4.021163 8.793294 2.144979 6.898977 47 H 10.865049 5.081480 13.177753 3.404590 10.970350 48 H 9.296395 5.885192 11.079636 3.404221 8.682609 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140809 8.074817 7.519131 8.387942 33 H 5.726506 4.789505 6.796241 6.024995 6.925636 34 H 6.987006 6.324504 8.191618 7.632501 8.477403 35 H 6.201681 4.737562 7.149389 5.917447 7.029271 36 H 7.666846 6.402992 8.731516 7.639940 8.721937 37 H 6.497197 5.641549 7.608465 6.888032 7.781195 38 H 6.926364 5.151283 7.762818 6.223341 7.459312 39 H 8.772870 6.957406 9.651412 8.028821 9.322662 40 H 11.143025 10.193595 12.371248 11.519810 12.545816 41 H 11.188285 9.440395 12.115182 10.514607 11.810779 42 H 9.238888 8.418540 10.348236 9.620549 10.522997 43 H 2.934100 4.300155 4.263567 5.301768 5.288120 44 H 9.792682 8.146956 10.498770 8.976903 10.127229 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238692 3.322204 0.000000 34 H 9.841004 2.599024 1.779351 0.000000 35 H 8.278150 3.058740 4.261116 4.720133 0.000000 36 H 10.008273 2.496807 4.737951 4.537817 1.776506 37 H 9.099712 2.478570 4.893222 4.857087 1.774729 38 H 8.624283 4.034606 2.557305 3.475648 3.466686 39 H 10.472439 4.285704 4.507767 4.622788 3.501474 40 H 13.904330 4.514572 6.141127 4.681951 6.487693 41 H 12.955642 5.777857 6.575294 6.168819 5.545184 42 H 11.801542 4.751543 3.639207 2.544054 6.733986 43 H 6.629016 5.160645 4.661191 5.263395 5.932401 44 H 11.108833 6.907178 4.771609 5.186597 7.116735 45 H 4.584773 6.835415 5.987015 7.042464 6.638815 46 H 4.601056 5.573724 4.243847 5.789864 3.927085 47 H 2.673484 8.952187 7.713069 9.051032 8.152381 48 H 2.675298 8.048729 6.475221 8.136722 6.159171 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807582 0.000000 39 H 3.114185 4.662190 2.413473 0.000000 40 H 5.007812 6.207917 6.026117 4.947820 0.000000 41 H 4.500208 6.268642 4.752593 2.497633 4.296163 42 H 6.248677 7.041146 4.525512 5.267157 4.289684 43 H 6.833329 5.630706 6.634507 8.310796 9.344195 44 H 7.180128 8.307858 3.719395 4.592609 6.800054 45 H 7.953040 6.665676 7.481938 9.286306 11.196328 46 H 5.601886 5.076314 4.192805 5.928584 9.423355 47 H 9.703363 8.498812 8.809629 10.713117 13.283107 48 H 7.904898 7.330890 6.277378 7.993177 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055528 0.000000 43 H 10.456074 7.579690 0.000000 44 H 5.570309 4.163438 9.350221 0.000000 45 H 11.633137 9.333793 2.299885 10.316104 0.000000 46 H 8.415279 7.800352 4.763194 7.314261 4.292755 47 H 13.169177 11.201651 4.722879 11.469482 2.457481 48 H 10.449414 9.982939 6.317871 8.883955 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410759627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989049842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3272 2856. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000077 -0.000001876 -0.000001163 2 9 0.000000127 -0.000001281 -0.000000462 3 9 -0.000000062 0.000000949 -0.000000242 4 8 -0.000000155 0.000000877 0.000000168 5 7 -0.000000006 -0.000000679 0.000001654 6 7 -0.000000033 -0.000000191 -0.000000660 7 7 0.000000044 0.000000335 0.000002033 8 7 0.000000116 -0.000000450 0.000002721 9 7 -0.000000075 0.000001188 0.000000339 10 6 0.000000107 0.000000158 0.000000058 11 6 0.000000011 -0.000000162 -0.000000888 12 6 0.000000045 -0.000000735 0.000000678 13 6 -0.000000039 0.000000253 -0.000000067 14 6 -0.000000024 0.000000565 -0.000001770 15 6 0.000000151 -0.000000621 -0.000001068 16 6 0.000000019 -0.000000393 -0.000000212 17 6 -0.000000186 0.000001220 -0.000000074 18 6 0.000000004 -0.000000794 -0.000000828 19 6 -0.000000008 -0.000000183 -0.000000397 20 6 -0.000000090 0.000001464 0.000000024 21 6 0.000000073 -0.000000927 0.000002046 22 6 0.000000168 -0.000001696 -0.000000955 23 6 -0.000000032 0.000000742 -0.000000165 24 6 0.000000022 -0.000000363 -0.000000515 25 6 -0.000000153 0.000000293 0.000002830 26 6 0.000000161 -0.000000835 -0.000000674 27 6 -0.000000034 0.000000572 -0.000000279 28 6 -0.000000014 -0.000000480 -0.000000421 29 6 -0.000000060 0.000000907 0.000000117 30 6 0.000000046 0.000000482 -0.000000153 31 6 -0.000000176 0.000000821 0.000000211 32 1 0.000000031 -0.000000745 -0.000001248 33 1 0.000000034 -0.000000764 0.000000851 34 1 0.000000095 -0.000001409 0.000000439 35 1 -0.000000081 0.000001164 -0.000001452 36 1 -0.000000069 0.000000923 -0.000001757 37 1 -0.000000036 0.000000384 -0.000002393 38 1 -0.000000018 0.000000960 0.000000962 39 1 -0.000000076 0.000001803 0.000000246 40 1 0.000000069 -0.000000752 -0.000000484 41 1 -0.000000165 0.000002178 0.000000114 42 1 0.000000077 -0.000001594 0.000001752 43 1 0.000000180 -0.000002281 -0.000001008 44 1 -0.000000054 0.000000798 0.000003331 45 1 0.000000118 -0.000001535 -0.000001003 46 1 -0.000000047 0.000000914 -0.000000024 47 1 0.000000056 -0.000000846 -0.000000578 48 1 -0.000000136 0.000001640 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000000917 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 0.000000040 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 19 74 DE= 6.82D-12 DEPred=-3.59D-11 R=-1.90D-01 Trust test=-1.90D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00164 0.00288 0.00334 0.00467 0.00606 Eigenvalues --- 0.00741 0.01040 0.01251 0.01479 0.01607 Eigenvalues --- 0.01738 0.01842 0.02019 0.02084 0.02102 Eigenvalues --- 0.02151 0.02161 0.02176 0.02196 0.02209 Eigenvalues --- 0.02211 0.02224 0.02233 0.02249 0.02275 Eigenvalues --- 0.02287 0.02290 0.02338 0.02384 0.02507 Eigenvalues --- 0.02528 0.02770 0.03139 0.03624 0.03856 Eigenvalues --- 0.04944 0.05139 0.05316 0.05565 0.05632 Eigenvalues --- 0.05705 0.05888 0.06412 0.06557 0.06895 Eigenvalues --- 0.08151 0.08185 0.08396 0.09404 0.12402 Eigenvalues --- 0.13807 0.14778 0.15151 0.15921 0.15993 Eigenvalues --- 0.15999 0.16001 0.16004 0.16015 0.16019 Eigenvalues --- 0.16038 0.16107 0.16147 0.16391 0.17212 Eigenvalues --- 0.17891 0.18760 0.21128 0.21931 0.22201 Eigenvalues --- 0.22707 0.22862 0.23099 0.23990 0.24197 Eigenvalues --- 0.24219 0.24629 0.24735 0.24998 0.25070 Eigenvalues --- 0.25266 0.25778 0.25930 0.27058 0.27567 Eigenvalues --- 0.28706 0.29590 0.30212 0.31540 0.31692 Eigenvalues --- 0.32594 0.32794 0.33220 0.34120 0.34521 Eigenvalues --- 0.34574 0.34749 0.34839 0.34957 0.35115 Eigenvalues --- 0.35468 0.35492 0.35498 0.35621 0.35674 Eigenvalues --- 0.35790 0.35882 0.35987 0.36118 0.36401 Eigenvalues --- 0.36902 0.40495 0.41401 0.42176 0.42485 Eigenvalues --- 0.43109 0.43738 0.44475 0.45783 0.46568 Eigenvalues --- 0.46666 0.47038 0.47393 0.47811 0.47878 Eigenvalues --- 0.48045 0.49837 0.50003 0.50491 0.52004 Eigenvalues --- 0.52742 0.53404 0.54827 0.55935 0.61141 Eigenvalues --- 0.62861 0.65273 1.28081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.32622297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72120 0.27880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.159715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716845 2.594905 2 9 0 -3.549017 -0.961879 1.776662 3 9 0 -6.994104 -0.947368 -1.385877 4 8 0 -0.814745 0.224936 -1.275966 5 7 0 -2.101913 2.015409 0.698687 6 7 0 1.550930 -1.060913 0.252296 7 7 0 -1.836204 2.723547 -0.423179 8 7 0 -3.642127 3.569115 0.631581 9 7 0 8.616254 1.014734 -1.665556 10 6 0 -1.510494 -0.227552 -0.142379 11 6 0 -0.881035 -1.589877 0.279229 12 6 0 -1.350835 0.812445 0.994252 13 6 0 -2.997669 -0.432030 -0.467443 14 6 0 -0.814495 -2.562920 -0.902276 15 6 0 0.484315 -1.420822 0.894342 16 6 0 -3.942819 -0.785180 0.493553 17 6 0 -3.470367 -0.263537 -1.768786 18 6 0 2.651579 -0.990964 1.079627 19 6 0 -5.287139 -0.963909 0.218978 20 6 0 -4.810631 -0.433417 -2.097505 21 6 0 -3.185574 2.525977 1.302930 22 6 0 2.407054 -1.309660 2.386699 23 6 0 -5.697937 -0.780535 -1.092152 24 6 0 3.945301 -0.575424 0.504096 25 6 0 -2.786476 3.642791 -0.416303 26 6 0 5.143799 -0.717399 1.213502 27 6 0 3.978003 -0.023346 -0.781850 28 6 0 6.346658 -0.308237 0.660797 29 6 0 5.176106 0.387234 -1.344891 30 6 0 6.366447 0.247968 -0.623232 31 6 0 7.610797 0.671960 -1.200516 32 1 0 -1.537707 -2.008196 1.047587 33 1 0 -0.294340 1.072329 1.085266 34 1 0 -1.710226 0.424363 1.946366 35 1 0 -0.148926 -2.172579 -1.672736 36 1 0 -1.807663 -2.710414 -1.333182 37 1 0 -0.435139 -3.531216 -0.567363 38 1 0 -0.997090 1.175220 -1.371430 39 1 0 -2.754322 0.001188 -2.537038 40 1 0 -5.985199 -1.234273 1.000757 41 1 0 -5.166137 -0.300264 -3.111880 42 1 0 -3.593530 2.113607 2.214397 43 1 0 3.090663 -1.315265 3.222513 44 1 0 -2.856922 4.391234 -1.192074 45 1 0 5.146244 -1.162987 2.202290 46 1 0 3.049893 0.079778 -1.331631 47 1 0 7.271359 -0.422628 1.214888 48 1 0 5.194714 0.816616 -2.340181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743278 4.676590 0.000000 4 O 4.605396 4.266534 6.290536 0.000000 5 N 5.066723 3.481434 6.087445 2.960043 0.000000 6 N 2.560455 5.323810 8.701385 3.096032 4.796487 7 N 5.960374 4.621189 6.403619 2.830844 1.353013 8 N 7.148893 4.674376 5.975324 4.776647 2.188781 9 N 9.351760 12.796471 15.735671 9.472028 11.021347 10 C 3.851075 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123269 6.368281 2.390936 3.829435 12 C 3.658199 2.931278 6.372474 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149416 6.405579 2.812790 5.018130 15 C 1.746808 4.154141 7.832644 3.017667 4.305176 16 C 5.227568 1.353762 3.587325 3.733146 3.357725 17 C 6.243757 3.614426 3.609843 2.744777 3.626939 18 C 2.535818 6.239719 9.955893 4.363787 5.637293 19 C 6.533476 2.333978 2.342982 4.863180 4.387724 20 C 7.389971 4.108542 2.353320 4.132245 4.599195 21 C 5.931044 3.538594 5.813665 4.191219 1.341681 22 C 1.716823 5.997322 10.136338 5.113716 5.851175 23 C 7.488400 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611410 11.107696 5.144632 6.581723 25 C 7.093359 5.156894 6.301886 4.038376 2.088110 26 C 4.710919 8.714469 12.415247 6.526079 7.761032 27 C 4.967475 8.005176 11.027502 4.824545 6.581329 28 C 6.084588 9.979819 13.511968 7.437811 8.762369 29 C 6.286456 9.364399 12.243237 5.993446 7.732834 30 C 6.762837 10.273249 13.435579 7.210834 8.751254 31 C 8.194577 11.665096 14.695568 8.437730 9.987420 32 H 2.779036 2.381533 6.067897 3.302795 4.077924 33 H 3.339742 3.899866 7.421089 2.562092 2.075130 34 H 3.327044 2.309029 6.395690 3.350386 2.059503 35 H 4.385498 4.992470 6.959877 2.519686 5.193944 36 H 4.792731 3.969990 5.478163 3.099264 5.152522 37 H 3.834294 4.668210 7.096919 3.841211 5.928412 38 H 5.211150 4.581485 6.361585 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324289 3.866865 40 H 6.940287 2.571228 2.606957 5.834925 5.072632 41 H 8.342754 5.191402 2.596015 4.751949 5.410382 42 H 5.805434 3.106801 5.821979 4.844725 2.128836 43 H 2.454236 6.804462 11.093923 6.153109 6.665278 44 H 8.042142 6.160212 6.756812 4.640642 3.128827 45 H 4.446119 8.707994 12.661338 7.039744 8.055979 46 H 4.891282 7.368320 10.096526 3.867764 5.866001 47 H 6.788082 10.848360 14.510092 8.485799 9.698903 48 H 7.106959 9.826712 12.352717 6.131577 7.994535 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967701 2.255851 0.000000 9 N 7.609551 10.663837 12.730656 0.000000 10 C 3.197276 2.982267 4.422392 10.315734 0.000000 11 C 2.488972 4.473404 5.861994 10.038162 1.558814 12 C 3.532734 2.428374 3.602884 10.317867 1.548875 13 C 4.647932 3.362830 4.199088 11.764855 1.535959 14 C 3.030561 5.405567 6.924599 10.115396 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545181 16 C 5.505952 4.193970 4.366847 12.869800 2.575182 17 C 5.471198 3.661122 4.525537 12.154466 2.547077 18 C 1.378694 6.016328 7.784972 6.865581 4.404423 19 C 6.838838 5.091036 4.839898 14.169362 3.864693 20 C 6.810637 4.649409 4.983330 13.511660 3.841329 21 C 6.033579 2.199837 1.321850 12.262908 3.532241 22 C 2.313115 6.493644 7.967150 7.770312 4.786896 23 C 7.377820 5.257289 5.110486 14.437723 4.329266 24 C 2.456036 6.720777 8.646532 5.390157 5.504965 25 C 6.433114 1.322148 1.354853 11.768160 4.084449 26 C 3.735054 7.952313 9.793127 4.831895 6.808669 27 C 2.834905 6.440424 8.542244 4.834451 5.529396 28 C 4.871591 8.793517 10.714968 3.509022 7.898508 29 C 4.217824 7.448516 9.580816 3.511581 6.821628 30 C 5.066451 8.570414 10.619611 2.595381 7.905918 31 C 6.468037 9.698406 11.763434 1.159612 9.226414 32 H 3.327087 4.964035 5.975621 10.936278 2.141834 33 H 2.941017 2.716482 4.200887 9.325718 2.162367 34 H 3.963718 3.304068 3.917955 10.955853 2.197212 35 H 2.798403 5.327320 7.104884 9.326703 2.824710 36 H 4.063834 5.509705 6.830669 11.074532 2.769644 37 H 3.273945 6.411383 7.882699 10.188200 3.500171 38 H 3.758881 2.000151 4.091332 9.619182 1.934404 39 H 5.238668 3.566872 4.853704 11.448875 2.708104 40 H 7.575189 5.908138 5.357128 15.012318 4.726863 41 H 7.550845 5.240324 5.595373 13.920323 4.710303 42 H 6.355540 3.227543 2.150854 12.858475 3.921028 43 H 3.355244 7.340101 8.712092 7.736554 5.803124 44 H 7.158300 2.101011 2.148986 11.969073 4.924217 45 H 4.091354 8.411469 10.104226 5.634152 7.119316 46 H 2.461075 5.629276 7.798257 5.654204 4.722912 47 H 5.835863 9.773913 11.635224 3.488798 8.888260 48 H 4.850073 7.532933 9.720976 3.493037 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892273 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859418 4.490455 17 C 3.557834 3.644795 1.394750 3.618240 4.906228 18 C 3.671334 4.390774 5.883862 4.290997 2.217237 19 C 4.450754 4.387592 2.448620 4.880429 5.828771 20 C 4.735819 4.804302 2.438019 4.683210 6.161377 21 C 4.826915 2.529375 3.452438 6.031734 5.404836 22 C 3.915544 4.534752 6.174738 4.771414 2.436475 23 C 5.073289 5.078184 2.793414 5.202015 6.525057 24 C 4.936922 5.496862 7.012081 5.346371 3.584050 25 C 5.612066 3.472980 4.080611 6.529605 6.168958 26 C 6.158954 6.675985 8.318084 6.586633 4.723077 27 C 5.214419 5.678873 6.994704 5.425125 4.119273 28 C 7.350357 7.785790 9.413007 7.668697 5.971554 29 C 6.575386 6.946464 8.261459 6.692281 5.504192 30 C 7.531143 7.905147 9.390066 7.716533 6.299791 31 C 8.911609 9.227546 10.690919 9.029892 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175635 2.618885 34 H 2.743003 1.089171 2.866599 4.223856 3.054091 35 H 2.164646 4.179447 3.549307 1.090393 2.748822 36 H 2.171201 4.246902 2.712315 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726856 38 H 3.222407 2.419337 2.720802 3.771889 3.750696 39 H 3.737921 3.885604 2.128408 3.606942 4.928007 40 H 5.167160 5.066204 3.424111 5.667717 6.473078 41 H 5.614697 5.714452 3.422377 5.379475 7.016628 42 H 4.981797 2.865564 3.745342 6.269498 5.555498 43 H 4.951032 5.405479 7.173818 5.815564 3.496366 44 H 6.468581 4.456012 4.879424 7.253672 7.021181 45 H 6.341017 6.897371 8.601459 6.865024 4.848792 46 H 4.564517 5.031197 6.130398 4.701244 3.713347 47 H 8.288514 8.712998 10.405925 8.628109 6.867540 48 H 7.040401 7.345929 8.495964 7.042686 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491743 4.159078 6.818437 4.215546 4.791845 22 C 6.646801 7.273686 1.367406 8.001197 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890915 7.762435 1.475678 9.245007 9.135362 25 C 4.666037 4.190026 7.299448 5.280018 4.851713 26 C 9.115347 9.127097 2.510761 10.481141 10.494479 27 C 8.058937 7.517310 2.482092 9.366385 8.896021 28 C 10.301883 10.113301 3.780892 11.660632 11.493868 29 C 9.375992 8.681283 3.761775 10.665400 10.048622 30 C 10.420920 9.916494 4.270237 11.746661 11.294460 31 C 11.767717 11.135092 5.705980 13.078524 12.502732 32 H 2.754503 3.835488 4.311137 3.979368 4.804536 33 H 4.136649 4.474070 3.596616 5.461205 5.726621 34 H 2.925428 4.168172 4.666876 4.207787 5.167320 35 H 4.583809 3.832184 4.100554 5.607200 4.993656 36 H 3.406226 2.990241 5.353784 4.191209 3.845350 37 H 4.579309 4.618847 4.323574 5.545385 5.575179 38 H 3.999831 2.888773 4.900288 5.050722 4.202141 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389141 4.640230 7.065936 4.039940 5.153753 43 H 7.562941 8.310614 2.211318 8.906864 9.566122 44 H 5.551196 4.730307 8.029462 6.047692 5.283374 45 H 9.256003 9.530186 2.741043 10.622082 10.870136 46 H 7.278562 6.543910 2.668203 8.543990 7.914402 47 H 11.243201 11.149543 4.656573 12.609548 12.527831 48 H 9.700016 8.750820 4.629251 10.935666 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867616 0.000000 23 C 4.793892 8.835907 0.000000 24 C 7.817045 2.539587 9.776611 0.000000 25 C 2.088616 7.704307 5.338463 7.997331 0.000000 26 C 8.939012 3.035941 11.084371 1.399933 9.195477 27 C 7.884300 3.763268 9.710481 1.399827 7.702751 28 C 9.965367 4.416115 12.180647 2.421252 10.009241 29 C 9.027894 4.946905 10.939487 2.420815 8.652378 30 C 10.007024 5.211784 12.117222 2.794779 9.764408 31 C 11.236825 6.623736 13.388199 4.230547 10.841777 32 H 4.831086 4.224016 4.836647 5.693118 5.969595 33 H 3.243409 3.829507 6.113356 4.585565 3.882362 34 H 2.647157 4.489178 5.156182 5.921546 4.135070 35 H 6.336579 4.874082 5.750338 4.904304 6.507982 36 H 6.022251 5.793399 4.349340 6.405495 6.493224 37 H 6.910316 4.662602 5.961434 5.391937 7.551026 38 H 3.710283 5.646801 5.099111 5.568625 3.194225 39 H 4.615830 7.252676 3.371002 7.380103 4.214240 40 H 4.697732 8.506258 2.160709 9.964717 6.002136 41 H 5.603643 9.413101 2.143075 9.806595 5.336348 42 H 1.080393 6.910532 4.872151 8.184742 3.148067 43 H 7.604675 1.079786 9.805190 2.944073 8.506707 44 H 3.132450 8.545013 5.901571 8.591561 1.080254 45 H 9.156227 2.749306 11.340012 2.161333 9.637458 46 H 7.197628 4.021164 8.793294 2.144979 6.898993 47 H 10.865057 5.081480 13.177753 3.404590 10.970345 48 H 9.296418 5.885193 11.079635 3.404221 8.682625 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807070 6.140808 8.074818 7.519130 8.387942 33 H 5.726511 4.789524 6.796248 6.025014 6.925650 34 H 6.987015 6.324520 8.191628 7.632518 8.477418 35 H 6.201682 4.737555 7.149389 5.917440 7.029267 36 H 7.666847 6.402987 8.731516 7.639934 8.721934 37 H 6.497200 5.641541 7.608466 6.888024 7.781191 38 H 6.926356 5.151283 7.762811 6.223342 7.459309 39 H 8.772870 6.957405 9.651411 8.028819 9.322660 40 H 11.143026 10.193597 12.371250 11.519813 12.545818 41 H 11.188285 9.440393 12.115181 10.514604 11.810776 42 H 9.238902 8.418561 10.348253 9.620573 10.523018 43 H 2.934099 4.300157 4.263567 5.301769 5.288120 44 H 9.792674 8.146962 10.498764 8.976909 10.127229 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238706 3.322201 0.000000 34 H 9.841019 2.599021 1.779351 0.000000 35 H 8.278146 3.058740 4.261121 4.720134 0.000000 36 H 10.008269 2.496807 4.737952 4.537814 1.776506 37 H 9.099707 2.478570 4.893224 4.857087 1.774729 38 H 8.624280 4.034606 2.557303 3.475647 3.466688 39 H 10.472436 4.285711 4.507765 4.622784 3.501481 40 H 13.904332 4.514570 6.141127 4.681949 6.487686 41 H 12.955639 5.777863 6.575292 6.168814 5.545188 42 H 11.801565 4.751539 3.639211 2.544056 6.733981 43 H 6.629017 5.160646 4.661188 5.263401 5.932401 44 H 11.108835 6.907179 4.771607 5.186597 7.116735 45 H 4.584772 6.835416 5.987013 7.042468 6.638820 46 H 4.601056 5.573723 4.243871 5.789883 3.927074 47 H 2.673484 8.952187 7.713073 9.051040 8.152382 48 H 2.675298 8.048728 6.475244 8.136741 6.159160 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807583 0.000000 39 H 3.114196 4.662200 2.413474 0.000000 40 H 5.007801 6.207907 6.026123 4.947820 0.000000 41 H 4.500215 6.268649 4.752596 2.497633 4.296163 42 H 6.248666 7.041141 4.525508 5.267136 4.289674 43 H 6.833330 5.630709 6.634497 8.310796 9.344198 44 H 7.180129 8.307858 3.719393 4.592598 6.800070 45 H 7.953045 6.665683 7.481928 9.286306 11.196329 46 H 5.601877 5.076301 4.192810 5.928583 9.423357 47 H 9.703364 8.498815 8.809621 10.713116 13.283108 48 H 7.904889 7.330878 6.277381 7.993175 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055501 0.000000 43 H 10.456075 7.579703 0.000000 44 H 5.570304 4.163439 9.350212 0.000000 45 H 11.633138 9.333803 2.299882 10.316091 0.000000 46 H 8.415276 7.800375 4.763196 7.314273 4.292755 47 H 13.169176 11.201666 4.722879 11.469473 2.457480 48 H 10.449410 9.982966 6.317872 8.883967 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410230019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988520168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2608 2154. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000145 -0.000001862 -0.000001201 2 9 0.000000066 -0.000001267 -0.000000409 3 9 -0.000000078 0.000000941 -0.000000243 4 8 -0.000000043 0.000000845 0.000000271 5 7 0.000000023 -0.000000462 0.000001596 6 7 0.000000124 -0.000000122 -0.000000780 7 7 -0.000000151 0.000000138 0.000001957 8 7 0.000000086 -0.000000393 0.000002826 9 7 -0.000000107 0.000001198 0.000000372 10 6 0.000000009 0.000000048 -0.000000027 11 6 -0.000000022 -0.000000181 -0.000001023 12 6 0.000000061 -0.000000711 0.000000709 13 6 -0.000000064 0.000000309 -0.000000129 14 6 -0.000000037 0.000000591 -0.000001718 15 6 -0.000000043 -0.000000695 -0.000000898 16 6 0.000000036 -0.000000370 -0.000000292 17 6 -0.000000089 0.000001203 0.000000074 18 6 0.000000118 -0.000000748 -0.000000700 19 6 0.000000018 -0.000000160 -0.000000315 20 6 -0.000000076 0.000001444 0.000000009 21 6 0.000000102 -0.000000932 0.000002052 22 6 0.000000145 -0.000001723 -0.000001050 23 6 -0.000000047 0.000000763 -0.000000220 24 6 0.000000000 -0.000000375 -0.000000545 25 6 -0.000000029 0.000000282 0.000002844 26 6 -0.000000014 -0.000000877 -0.000000717 27 6 -0.000000056 0.000000518 -0.000000101 28 6 0.000000013 -0.000000556 -0.000000302 29 6 -0.000000226 0.000000974 0.000000031 30 6 -0.000000083 0.000000445 -0.000000071 31 6 0.000000158 0.000000910 0.000000044 32 1 0.000000083 -0.000000756 -0.000001282 33 1 0.000000070 -0.000000782 0.000000857 34 1 0.000000097 -0.000001407 0.000000467 35 1 -0.000000071 0.000001177 -0.000001465 36 1 -0.000000047 0.000000929 -0.000001746 37 1 -0.000000020 0.000000387 -0.000002398 38 1 -0.000000089 0.000000957 0.000000964 39 1 -0.000000130 0.000001729 0.000000216 40 1 0.000000042 -0.000000721 -0.000000489 41 1 -0.000000157 0.000002145 0.000000116 42 1 0.000000127 -0.000001556 0.000001759 43 1 0.000000149 -0.000002294 -0.000001038 44 1 -0.000000079 0.000000806 0.000003305 45 1 0.000000133 -0.000001570 -0.000001042 46 1 -0.000000047 0.000000956 -0.000000023 47 1 0.000000106 -0.000000870 -0.000000602 48 1 -0.000000108 0.000001695 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000070 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 19 75 DE= -4.55D-12 DEPred=-5.16D-12 R= 8.81D-01 Trust test= 8.81D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00176 0.00241 0.00321 0.00490 0.00636 Eigenvalues --- 0.00848 0.01049 0.01276 0.01510 0.01643 Eigenvalues --- 0.01738 0.01847 0.02015 0.02085 0.02102 Eigenvalues --- 0.02151 0.02164 0.02181 0.02197 0.02206 Eigenvalues --- 0.02211 0.02223 0.02238 0.02250 0.02274 Eigenvalues --- 0.02287 0.02294 0.02344 0.02407 0.02509 Eigenvalues --- 0.02545 0.02843 0.03119 0.03664 0.03883 Eigenvalues --- 0.04965 0.05156 0.05278 0.05580 0.05632 Eigenvalues --- 0.05702 0.05890 0.06427 0.06551 0.07083 Eigenvalues --- 0.08141 0.08171 0.08415 0.09417 0.12366 Eigenvalues --- 0.13990 0.14689 0.15150 0.15937 0.15993 Eigenvalues --- 0.15999 0.16003 0.16004 0.16011 0.16018 Eigenvalues --- 0.16033 0.16114 0.16157 0.16364 0.17228 Eigenvalues --- 0.18039 0.19271 0.20842 0.21895 0.22134 Eigenvalues --- 0.22704 0.22908 0.23050 0.24020 0.24191 Eigenvalues --- 0.24248 0.24528 0.24775 0.24994 0.25038 Eigenvalues --- 0.25228 0.25661 0.25931 0.27074 0.27775 Eigenvalues --- 0.28542 0.29614 0.30212 0.31491 0.31638 Eigenvalues --- 0.32494 0.32711 0.33466 0.34100 0.34521 Eigenvalues --- 0.34578 0.34717 0.34836 0.34950 0.35152 Eigenvalues --- 0.35468 0.35490 0.35500 0.35620 0.35672 Eigenvalues --- 0.35786 0.35876 0.35982 0.36114 0.36424 Eigenvalues --- 0.37018 0.40427 0.41439 0.42212 0.42481 Eigenvalues --- 0.43033 0.43603 0.44511 0.45757 0.46563 Eigenvalues --- 0.46661 0.47061 0.47355 0.47815 0.47883 Eigenvalues --- 0.48072 0.49726 0.50182 0.50595 0.51980 Eigenvalues --- 0.52733 0.53440 0.54886 0.55968 0.61270 Eigenvalues --- 0.62834 0.65318 1.28045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.23585270D-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= 1.76495024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89516 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A14 1.92251 0.00000 0.00000 0.00001 0.00001 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89764 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00001 -0.00001 1.89731 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94792 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05703 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A45 2.00316 0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12275 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12238 -0.00000 0.00000 -0.00000 -0.00000 3.12238 D5 -2.83085 -0.00000 0.00000 -0.00003 -0.00003 -2.83088 D6 -0.74549 -0.00000 0.00000 -0.00003 -0.00003 -0.74552 D7 1.36991 0.00000 0.00000 -0.00003 -0.00003 1.36989 D8 3.03580 0.00000 0.00000 -0.00001 -0.00001 3.03579 D9 0.01144 0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03238 0.00000 0.00000 0.00002 0.00002 -1.03236 D11 1.05128 0.00000 0.00000 0.00001 0.00001 1.05129 D12 3.11690 0.00000 0.00000 0.00001 0.00001 3.11691 D13 1.96473 0.00000 0.00000 0.00000 0.00000 1.96473 D14 -2.23480 0.00000 0.00000 -0.00000 -0.00000 -2.23480 D15 -0.16918 0.00000 0.00000 -0.00000 -0.00000 -0.16918 D16 -0.01773 -0.00000 0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 0.00000 0.00000 -0.00000 -0.00000 3.12858 D18 -3.02688 -0.00000 0.00000 0.00001 0.00001 -3.02686 D19 0.11944 0.00000 0.00000 0.00001 0.00001 0.11945 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D21 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14089 D22 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D23 -3.12669 0.00000 0.00000 0.00000 0.00000 -3.12669 D24 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D25 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 0.00000 0.00000 -0.00000 -0.00000 0.01536 D27 -3.13120 -0.00000 0.00000 0.00000 0.00000 -3.13119 D28 -0.00836 -0.00000 0.00000 0.00000 0.00000 -0.00836 D29 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D30 -0.90578 0.00000 0.00000 0.00002 0.00002 -0.90577 D31 1.26151 0.00000 0.00000 0.00002 0.00002 1.26152 D32 -2.97533 0.00000 0.00000 0.00002 0.00002 -2.97532 D33 -2.97622 0.00000 0.00000 0.00002 0.00002 -2.97620 D34 -0.80893 0.00000 0.00000 0.00002 0.00002 -0.80891 D35 1.23742 0.00000 0.00000 0.00002 0.00002 1.23744 D36 1.19003 0.00000 0.00000 0.00002 0.00002 1.19004 D37 -2.92587 0.00000 0.00000 0.00002 0.00002 -2.92585 D38 -0.87952 0.00000 0.00000 0.00002 0.00002 -0.87951 D39 1.23619 0.00000 0.00000 0.00002 0.00002 1.23621 D40 -0.84766 0.00000 0.00000 0.00002 0.00002 -0.84763 D41 -2.95396 0.00000 0.00000 0.00002 0.00002 -2.95394 D42 -2.99277 -0.00000 0.00000 0.00002 0.00002 -2.99275 D43 1.20657 -0.00000 0.00000 0.00002 0.00002 1.20659 D44 -0.89974 -0.00000 0.00000 0.00002 0.00002 -0.89971 D45 -0.88384 0.00000 0.00000 0.00002 0.00002 -0.88382 D46 -2.96768 0.00000 0.00000 0.00002 0.00002 -2.96766 D47 1.20920 0.00000 0.00000 0.00002 0.00002 1.20922 D48 -3.05982 0.00000 0.00000 0.00003 0.00003 -3.05979 D49 0.07817 0.00000 0.00000 0.00004 0.00004 0.07821 D50 1.16152 0.00000 0.00000 0.00003 0.00003 1.16155 D51 -1.98367 0.00000 0.00000 0.00004 0.00004 -1.98364 D52 -0.95684 0.00000 0.00000 0.00003 0.00003 -0.95682 D53 2.18115 0.00000 0.00000 0.00004 0.00004 2.18118 D54 1.11782 -0.00000 0.00000 -0.00001 -0.00001 1.11781 D55 -0.98361 -0.00000 0.00000 -0.00001 -0.00001 -0.98362 D56 -3.07331 -0.00000 0.00000 -0.00001 -0.00001 -3.07332 D57 -1.06847 -0.00000 0.00000 -0.00001 -0.00001 -1.06848 D58 3.11329 -0.00000 0.00000 -0.00001 -0.00001 3.11328 D59 1.02359 -0.00000 0.00000 -0.00001 -0.00001 1.02358 D60 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D61 1.05861 0.00000 0.00000 -0.00001 -0.00001 1.05860 D62 -1.03110 0.00000 0.00000 -0.00001 -0.00001 -1.03111 D63 1.92893 0.00000 0.00000 0.00003 0.00003 1.92897 D64 -1.21814 0.00000 0.00000 0.00003 0.00003 -1.21811 D65 -2.17668 0.00000 0.00000 0.00003 0.00003 -2.17664 D66 0.95943 0.00000 0.00000 0.00003 0.00003 0.95947 D67 -0.10596 0.00000 0.00000 0.00003 0.00003 -0.10592 D68 3.03015 0.00000 0.00000 0.00003 0.00003 3.03019 D69 -0.00165 0.00000 0.00000 0.00001 0.00001 -0.00165 D70 3.13337 -0.00000 0.00000 0.00001 0.00001 3.13337 D71 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13549 -0.00000 0.00000 -0.00001 -0.00001 -3.13550 D74 0.01409 0.00000 0.00000 -0.00001 -0.00001 0.01408 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 0.00000 0.00000 -3.13088 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13825 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D87 3.13061 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93234 0.00000 0.00000 0.00002 0.00002 -2.93232 D90 0.21107 0.00000 0.00000 0.00002 0.00002 0.21109 D91 0.22477 0.00000 0.00000 0.00002 0.00002 0.22480 D92 -2.91500 0.00000 0.00000 0.00003 0.00003 -2.91498 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02599 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11741 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000054 0.000004 NO Predicted change in Energy=-4.567329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716910 2.594884 2 9 0 -3.549001 -0.961772 1.776687 3 9 0 -6.994114 -0.947352 -1.385825 4 8 0 -0.814748 0.224912 -1.276004 5 7 0 -2.101878 2.015414 0.698659 6 7 0 1.550923 -1.060918 0.252292 7 7 0 -1.836219 2.723528 -0.423234 8 7 0 -3.642107 3.569107 0.631578 9 7 0 8.616240 1.014813 -1.665499 10 6 0 -1.510485 -0.227556 -0.142402 11 6 0 -0.881041 -1.589885 0.279213 12 6 0 -1.350791 0.812454 0.994214 13 6 0 -2.997666 -0.432022 -0.467443 14 6 0 -0.814510 -2.562935 -0.902285 15 6 0 0.484309 -1.420844 0.894329 16 6 0 -3.942813 -0.785120 0.493574 17 6 0 -3.470372 -0.263581 -1.768791 18 6 0 2.651573 -0.990990 1.079624 19 6 0 -5.287137 -0.963844 0.219018 20 6 0 -4.810640 -0.433460 -2.097492 21 6 0 -3.185520 2.525986 1.302932 22 6 0 2.407048 -1.309722 2.386688 23 6 0 -5.697944 -0.780522 -1.092117 24 6 0 3.945293 -0.575431 0.504104 25 6 0 -2.786497 3.642767 -0.416340 26 6 0 5.143795 -0.717447 1.213496 27 6 0 3.977989 -0.023291 -0.781814 28 6 0 6.346653 -0.308262 0.660802 29 6 0 5.176090 0.387312 -1.344844 30 6 0 6.366436 0.248005 -0.623200 31 6 0 7.610784 0.672021 -1.200470 32 1 0 -1.537721 -2.008192 1.047572 33 1 0 -0.294292 1.072335 1.085188 34 1 0 -1.710150 0.424384 1.946346 35 1 0 -0.148942 -2.172600 -1.672750 36 1 0 -1.807680 -2.710428 -1.333188 37 1 0 -0.435155 -3.531231 -0.567370 38 1 0 -0.997104 1.175192 -1.371488 39 1 0 -2.754330 0.001102 -2.537061 40 1 0 -5.985195 -1.234164 1.000814 41 1 0 -5.166152 -0.300348 -3.111870 42 1 0 -3.593437 2.113630 2.214423 43 1 0 3.090657 -1.315348 3.222501 44 1 0 -2.856979 4.391193 -1.192124 45 1 0 5.146245 -1.163084 2.202261 46 1 0 3.049875 0.079863 -1.331584 47 1 0 7.271357 -0.422684 1.214881 48 1 0 5.194693 0.816742 -2.340113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443029 0.000000 3 F 8.743257 4.676590 0.000000 4 O 4.605427 4.266530 6.290536 0.000000 5 N 5.066755 3.481371 6.087449 2.960051 0.000000 6 N 2.560456 5.323799 8.701379 3.096037 4.796459 7 N 5.960431 4.621115 6.403579 2.830849 1.353013 8 N 7.148915 4.674270 5.975305 4.776659 2.188781 9 N 9.351760 12.796430 15.735676 9.472021 11.021275 10 C 3.851093 2.894395 5.668721 1.404931 2.467396 11 C 2.836571 3.123293 6.368270 2.390938 3.829433 12 C 3.658229 2.931256 6.372487 2.405502 1.448654 13 C 5.009063 2.370807 4.132867 2.418774 2.855201 14 C 3.924374 4.149465 6.405579 2.812784 5.018130 15 C 1.746809 4.154141 7.832631 3.017682 4.305174 16 C 5.227564 1.353763 3.587325 3.733144 3.357692 17 C 6.243751 3.614424 3.609843 2.744778 3.626969 18 C 2.535818 6.239701 9.955884 4.363804 5.637278 19 C 6.533463 2.333979 2.342982 4.863178 4.387700 20 C 7.389957 4.108541 2.353320 4.132245 4.599221 21 C 5.931054 3.538505 5.813681 4.191231 1.341682 22 C 1.716823 5.997307 10.136322 5.113745 5.851187 23 C 7.488384 3.588989 1.339461 4.989019 4.894469 24 C 3.983693 7.611384 11.107691 5.144640 6.581688 25 C 7.093405 5.156797 6.301836 4.038385 2.088110 26 C 4.710920 8.714447 12.415240 6.526093 7.761016 27 C 4.967472 8.005139 11.027501 4.824536 6.581254 28 C 6.084589 9.979791 13.511965 7.437819 8.762339 29 C 6.286454 9.364357 12.243238 5.993434 7.732751 30 C 6.762836 10.273212 13.435579 7.210831 8.751193 31 C 8.194577 11.665057 14.695571 8.437725 9.987352 32 H 2.779033 2.381565 6.067869 3.302794 4.077919 33 H 3.339811 3.899858 7.421096 2.562075 2.075132 34 H 3.327040 2.309022 6.395725 3.350384 2.059503 35 H 4.385490 4.992506 6.959881 2.519676 5.193939 36 H 4.792714 3.970052 5.478167 3.099259 5.152527 37 H 3.834261 4.668271 7.096918 3.841205 5.928412 38 H 5.211202 4.581462 6.361566 0.972318 2.492390 39 H 6.448611 4.490773 4.494517 2.324292 3.866915 40 H 6.940272 2.571229 2.606957 5.834923 5.072594 41 H 8.342737 5.191401 2.596015 4.751949 5.410422 42 H 5.805416 3.106716 5.822028 4.844735 2.128834 43 H 2.454235 6.804444 11.093904 6.153141 6.665297 44 H 8.042198 6.160111 6.756735 4.640651 3.128827 45 H 4.446122 8.707981 12.661328 7.039765 8.055989 46 H 4.891277 7.368277 10.096526 3.867743 5.865902 47 H 6.788084 10.848335 14.510087 8.485810 9.698884 48 H 7.106956 9.826664 12.352722 6.131555 7.994429 6 7 8 9 10 6 N 0.000000 7 N 5.123583 0.000000 8 N 6.967679 2.255851 0.000000 9 N 7.609552 10.663810 12.730595 0.000000 10 C 3.197264 2.982258 4.422386 10.315710 0.000000 11 C 2.488973 4.473402 5.861982 10.038163 1.558813 12 C 3.532693 2.428375 3.602883 10.317788 1.548876 13 C 4.647924 3.362798 4.199069 11.764842 1.535958 14 C 3.030574 5.405560 6.924593 10.115425 2.552607 15 C 1.295926 4.929162 6.480428 8.866423 2.545182 16 C 5.505944 4.193910 4.366779 12.869778 2.575182 17 C 5.471191 3.661120 4.525567 12.154471 2.547076 18 C 1.378694 6.016354 7.784962 6.865581 4.404419 19 C 6.838831 5.090976 4.839832 14.169347 3.864693 20 C 6.810629 4.649397 4.983356 13.511670 3.841327 21 C 6.033541 2.199837 1.321850 12.262821 3.532241 22 C 2.313115 6.493696 7.967161 7.770312 4.786903 23 C 7.377813 5.257251 5.110466 14.437723 4.329265 24 C 2.456036 6.720787 8.646507 5.390158 5.504953 25 C 6.433112 1.322148 1.354853 11.768133 4.084440 26 C 3.735052 7.952346 9.793123 4.831895 6.808664 27 C 2.834906 6.440389 8.542181 4.834453 5.529369 28 C 4.871590 8.793536 10.714950 3.509021 7.898497 29 C 4.217824 7.448473 9.580744 3.511583 6.821599 30 C 5.066451 8.570400 10.619563 2.595381 7.905897 31 C 6.468038 9.698384 11.763378 1.159612 9.226392 32 H 3.327089 4.964025 5.975596 10.936281 2.141832 33 H 2.940970 2.716489 4.200892 9.325619 2.162364 34 H 3.963653 3.304068 3.917952 10.955746 2.197216 35 H 2.798422 5.327313 7.104881 9.326740 2.824706 36 H 4.063846 5.509692 6.830665 11.074564 2.769648 37 H 3.273958 6.411378 7.882690 10.188237 3.500171 38 H 3.758895 2.000161 4.091350 9.619177 1.934403 39 H 5.238662 3.566903 4.853770 11.448891 2.708104 40 H 7.575182 5.908066 5.357033 15.012296 4.726863 41 H 7.550838 5.240329 5.595427 13.920344 4.710302 42 H 6.355482 3.227542 2.150855 12.858360 3.921028 43 H 3.355244 7.340165 8.712112 7.736554 5.803135 44 H 7.158313 2.101011 2.148986 11.969076 4.924206 45 H 4.091351 8.411527 10.104246 5.634153 7.119319 46 H 2.461077 5.629208 7.798170 5.654207 4.722875 47 H 5.835862 9.773946 11.635219 3.488796 8.888253 48 H 4.850075 7.532861 9.720879 3.493039 7.133015 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525519 2.529299 0.000000 14 C 1.532055 3.908651 3.081567 0.000000 15 C 1.507025 2.892263 3.867343 2.493817 0.000000 16 C 3.173018 3.085686 1.393389 3.859447 4.490452 17 C 3.557813 3.644813 1.394750 3.618213 4.906217 18 C 3.671335 4.390743 5.883857 4.291003 2.217237 19 C 4.450756 4.387594 2.448620 4.880452 5.828764 20 C 4.735799 4.804320 2.438019 4.683187 6.161364 21 C 4.826906 2.529374 3.452438 6.031733 5.404819 22 C 3.915543 4.534752 6.174736 4.771407 2.436475 23 C 5.073279 5.078196 2.793415 5.202015 6.525046 24 C 4.936922 5.496812 7.012072 5.346384 3.584049 25 C 5.612059 3.472980 4.080577 6.529596 6.168969 26 C 6.158952 6.675952 8.318078 6.586634 4.723076 27 C 5.214420 5.678789 6.994688 5.425159 4.119273 28 C 7.350356 7.785744 9.412999 7.668705 5.971553 29 C 6.575387 6.946374 8.261442 6.692316 5.504192 30 C 7.531143 7.905076 9.390053 7.716557 6.299791 31 C 8.911610 9.227470 10.690906 9.029919 7.717183 32 H 1.093884 2.827336 2.628882 2.152375 2.111177 33 H 2.842761 1.091791 3.461501 4.175628 2.618891 34 H 2.742997 1.089170 2.866619 4.223854 3.054056 35 H 2.164645 4.179436 3.549311 1.090393 2.748825 36 H 2.171201 4.246909 2.712327 1.092620 3.446458 37 H 2.164334 4.705797 4.022629 1.092554 2.726850 38 H 3.222411 2.419342 2.720787 3.771881 3.750721 39 H 3.737894 3.885629 2.128409 3.606893 4.927996 40 H 5.167168 5.066200 3.424111 5.667752 6.473073 41 H 5.614670 5.714475 3.422377 5.379438 7.016612 42 H 4.981782 2.865559 3.745356 6.269496 5.555463 43 H 4.951031 5.405485 7.173816 5.815554 3.496365 44 H 6.468574 4.456012 4.879380 7.253660 7.021201 45 H 6.341013 6.897362 8.601457 6.865011 4.848790 46 H 4.564519 5.031092 6.130377 4.701292 3.713346 47 H 8.288512 8.712962 10.405919 8.628111 6.867539 48 H 7.040403 7.345823 8.495944 7.042733 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623576 6.791230 0.000000 19 C 1.383666 2.782515 7.985268 0.000000 20 C 2.755070 1.390403 8.129547 2.423753 0.000000 21 C 3.491701 4.159123 6.818405 4.215517 4.791891 22 C 6.646790 7.273684 1.367406 8.001182 8.542290 23 C 2.365358 2.384783 8.629900 1.386162 1.385113 24 C 7.890900 7.762435 1.475678 9.244994 9.135361 25 C 4.665961 4.190031 7.299467 5.279938 4.851707 26 C 9.115334 9.127097 2.510761 10.481129 10.494478 27 C 8.058914 7.517309 2.482090 9.366369 8.896024 28 C 10.301867 10.113302 3.780892 11.660619 11.493869 29 C 9.375967 8.681284 3.761775 10.665384 10.048628 30 C 10.420899 9.916495 4.270237 11.746645 11.294465 31 C 11.767695 11.135096 5.705981 13.078509 12.502740 32 H 2.754503 3.835453 4.311138 3.979358 4.804498 33 H 4.136648 4.474075 3.596591 5.461207 5.726628 34 H 2.925445 4.168202 4.666811 4.207811 5.167355 35 H 4.583832 3.832163 4.100567 5.607221 4.993640 36 H 3.406268 2.990210 5.353790 4.191244 3.845323 37 H 4.579343 4.618819 4.323575 5.545413 5.575152 38 H 3.999809 2.888766 4.900321 5.050700 4.202130 39 H 3.348937 1.083057 6.579396 3.865515 2.147201 40 H 2.151804 3.864852 8.640550 1.082387 3.408842 41 H 3.838071 2.163535 8.897327 3.398482 1.083084 42 H 3.389121 4.640288 7.065875 4.039939 5.153821 43 H 7.562929 8.310614 2.211317 8.906846 9.566115 44 H 5.551110 4.730297 8.029501 6.047596 5.283347 45 H 9.255994 9.530185 2.741043 10.622072 10.870132 46 H 7.278536 6.543908 2.668201 8.543973 7.914405 47 H 11.243187 11.149545 4.656573 12.609535 12.527832 48 H 9.699988 8.750821 4.629250 10.935649 10.086058 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793906 8.835894 0.000000 24 C 7.816995 2.539587 9.776605 0.000000 25 C 2.088616 7.704351 5.338416 7.997338 0.000000 26 C 8.938979 3.035944 11.084364 1.399933 9.195508 27 C 7.884214 3.763265 9.710477 1.399826 7.702715 28 C 9.965320 4.416117 12.180642 2.421252 10.009260 29 C 9.027800 4.946903 10.939484 2.420815 8.652335 30 C 10.006950 5.211783 12.117219 2.794780 9.764393 31 C 11.236743 6.623736 13.388199 4.230548 10.841755 32 H 4.831069 4.224014 4.836620 5.693119 5.969574 33 H 3.243411 3.829535 6.113362 4.585507 3.882369 34 H 2.647155 4.489137 5.156214 5.921464 4.135069 35 H 6.336577 4.874083 5.750342 4.904325 6.507977 36 H 6.022259 5.793392 4.349345 6.405510 6.493210 37 H 6.910312 4.662583 5.961434 5.391951 7.551017 38 H 3.710301 5.646852 5.099094 5.568646 3.194239 39 H 4.615898 7.252681 3.371003 7.380111 4.214287 40 H 4.697679 8.506239 2.160709 9.964700 6.002038 41 H 5.603709 9.413094 2.143075 9.806599 5.336366 42 H 1.080393 6.910487 4.872194 8.184662 3.148068 43 H 7.604669 1.079786 9.805176 2.944072 8.506763 44 H 3.132450 8.545075 5.901501 8.591592 1.080254 45 H 9.156218 2.749311 11.340004 2.161332 9.637514 46 H 7.197524 4.021159 8.793290 2.144979 6.898927 47 H 10.865021 5.081483 13.177748 3.404590 10.970378 48 H 9.296304 5.885190 11.079634 3.404220 8.682552 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399458 1.398964 0.000000 31 C 3.720738 3.722356 2.454245 2.455533 1.435770 32 H 6.807071 6.140809 8.074819 7.519132 8.387943 33 H 5.726480 4.789413 6.796197 6.024897 6.925561 34 H 6.986946 6.324413 8.191549 7.632405 8.477318 35 H 6.201690 4.737601 7.149404 5.917486 7.029298 36 H 7.666850 6.403022 8.731526 7.639972 8.721960 37 H 6.497196 5.641584 7.608473 6.888071 7.781220 38 H 6.926389 5.151274 7.762835 6.223326 7.459312 39 H 8.772877 6.957414 9.651421 8.028830 9.322671 40 H 11.143010 10.193577 12.371232 11.519791 12.545797 41 H 11.188287 9.440404 12.115188 10.514620 11.810790 42 H 9.238836 8.418453 10.348173 9.620455 10.522914 43 H 2.934104 4.300152 4.263570 5.301766 5.288120 44 H 9.792732 8.146950 10.498811 8.976891 10.127243 45 H 1.084553 3.401272 2.132557 3.871249 3.385745 46 H 3.390816 1.083643 3.871561 2.148369 3.395534 47 H 2.147884 3.872025 1.084055 3.405646 2.155747 48 H 3.870976 2.148097 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794508 0.000000 33 H 8.238611 3.322225 0.000000 34 H 9.840915 2.599029 1.779351 0.000000 35 H 8.278181 3.058739 4.261098 4.720122 0.000000 36 H 10.008299 2.496804 4.737951 4.537829 1.776506 37 H 9.099741 2.478575 4.893221 4.857084 1.774728 38 H 8.624278 4.034606 2.557299 3.475653 3.466677 39 H 10.472450 4.285672 4.507773 4.622814 3.501437 40 H 13.904311 4.514569 6.141127 4.681967 6.487716 41 H 12.955657 5.777819 6.575301 6.168851 5.545159 42 H 11.801454 4.751519 3.639207 2.544049 6.733976 43 H 6.629016 5.160643 4.661225 5.263363 5.932400 44 H 11.108842 6.907156 4.771617 5.186596 7.116730 45 H 4.584773 6.835416 5.987018 7.042421 6.638813 46 H 4.601058 5.573723 4.243729 5.789763 3.927139 47 H 2.673483 8.952189 7.713037 9.050969 8.152390 48 H 2.675299 8.048730 6.475104 8.136617 6.159219 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807578 0.000000 39 H 3.114137 4.662148 2.413481 0.000000 40 H 5.007849 6.207951 6.026098 4.947820 0.000000 41 H 4.500170 6.268605 4.752590 2.497631 4.296163 42 H 6.248681 7.041134 4.525524 5.267208 4.289648 43 H 6.833320 5.630685 6.634555 8.310805 9.344174 44 H 7.180107 8.307848 3.719404 4.592634 6.799953 45 H 7.953033 6.665658 7.481975 9.286312 11.196315 46 H 5.601926 5.076363 4.192777 5.928590 9.423335 47 H 9.703368 8.498813 8.809652 10.713126 13.283091 48 H 7.904939 7.330940 6.277346 7.993187 11.847275 41 42 43 44 45 41 H 0.000000 42 H 6.055586 0.000000 43 H 10.456069 7.579659 0.000000 44 H 5.570302 4.163439 9.350289 0.000000 45 H 11.633135 9.333758 2.299894 10.316173 0.000000 46 H 8.415289 7.800255 4.763189 7.314229 4.292754 47 H 13.169183 11.201595 4.722885 11.469537 2.457481 48 H 10.449431 9.982833 6.317867 8.883918 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482008 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833016 0.0629035 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6431120424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6009409505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 0.000004 0.000004 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2030 81. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2597 192. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000192 -0.000001873 -0.000001515 2 9 -0.000000042 -0.000001293 -0.000000693 3 9 -0.000000232 0.000000902 -0.000000246 4 8 -0.000000059 0.000000685 -0.000000199 5 7 -0.000000328 -0.000000913 0.000001706 6 7 0.000000298 -0.000000181 -0.000000535 7 7 0.000000530 0.000000428 0.000001941 8 7 0.000000308 -0.000000081 0.000002762 9 7 -0.000000055 0.000001236 0.000000324 10 6 0.000000176 0.000000278 0.000000524 11 6 -0.000000179 0.000000056 -0.000000570 12 6 0.000000149 -0.000000485 0.000000425 13 6 -0.000000244 0.000000127 -0.000000609 14 6 0.000000040 0.000000176 -0.000002216 15 6 0.000000051 -0.000000681 -0.000000647 16 6 -0.000000116 -0.000000555 0.000000414 17 6 -0.000000338 0.000001294 -0.000000192 18 6 -0.000000343 -0.000000810 -0.000001008 19 6 0.000000203 -0.000000165 -0.000000344 20 6 -0.000000280 0.000001460 0.000000082 21 6 0.000000333 -0.000001338 0.000001860 22 6 0.000000474 -0.000001666 -0.000000758 23 6 0.000000369 0.000000911 -0.000000329 24 6 0.000000109 -0.000000414 -0.000000375 25 6 -0.000000678 0.000000121 0.000003150 26 6 0.000000610 -0.000000731 -0.000000609 27 6 0.000000012 0.000000796 -0.000000917 28 6 -0.000000355 -0.000000803 0.000000108 29 6 -0.000000136 0.000000798 0.000000298 30 6 0.000000199 0.000000741 -0.000000572 31 6 -0.000000558 0.000000637 0.000000346 32 1 0.000000245 -0.000000721 -0.000001249 33 1 0.000000027 -0.000000750 0.000000995 34 1 0.000000005 -0.000001451 0.000000382 35 1 -0.000000069 0.000001155 -0.000001459 36 1 0.000000027 0.000000972 -0.000001701 37 1 -0.000000147 0.000000451 -0.000002337 38 1 -0.000000107 0.000000988 0.000001086 39 1 0.000000112 0.000001883 0.000000386 40 1 0.000000055 -0.000000802 -0.000000412 41 1 -0.000000205 0.000002181 0.000000052 42 1 -0.000000094 -0.000001354 0.000001709 43 1 0.000000247 -0.000002235 -0.000001049 44 1 0.000000021 0.000000785 0.000003317 45 1 0.000000135 -0.000001540 -0.000001018 46 1 0.000000141 0.000000950 -0.000000010 47 1 0.000000094 -0.000000882 -0.000000506 48 1 -0.000000214 0.000001713 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000152 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 7.14D-11 DEPred=-4.57D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00242 0.00297 0.00308 0.00385 0.00595 Eigenvalues --- 0.00742 0.01045 0.01234 0.01515 0.01623 Eigenvalues --- 0.01727 0.01843 0.02019 0.02081 0.02102 Eigenvalues --- 0.02151 0.02163 0.02179 0.02198 0.02207 Eigenvalues --- 0.02210 0.02223 0.02235 0.02250 0.02275 Eigenvalues --- 0.02287 0.02289 0.02339 0.02395 0.02510 Eigenvalues --- 0.02548 0.02805 0.03109 0.03633 0.03859 Eigenvalues --- 0.04945 0.05167 0.05297 0.05576 0.05632 Eigenvalues --- 0.05707 0.05868 0.06409 0.06560 0.06993 Eigenvalues --- 0.08101 0.08154 0.08439 0.09372 0.12473 Eigenvalues --- 0.13487 0.15059 0.15241 0.15949 0.15991 Eigenvalues --- 0.15998 0.16001 0.16004 0.16013 0.16020 Eigenvalues --- 0.16035 0.16138 0.16192 0.16390 0.17321 Eigenvalues --- 0.17867 0.18953 0.20831 0.21937 0.22100 Eigenvalues --- 0.22682 0.22770 0.23131 0.23964 0.24169 Eigenvalues --- 0.24218 0.24644 0.24806 0.24995 0.25045 Eigenvalues --- 0.25217 0.25750 0.25926 0.27084 0.27680 Eigenvalues --- 0.28617 0.29613 0.30412 0.31503 0.31645 Eigenvalues --- 0.32600 0.32780 0.33382 0.34132 0.34522 Eigenvalues --- 0.34568 0.34732 0.34832 0.34954 0.35157 Eigenvalues --- 0.35468 0.35494 0.35501 0.35623 0.35680 Eigenvalues --- 0.35814 0.35879 0.35990 0.36128 0.36461 Eigenvalues --- 0.36853 0.40429 0.41460 0.42218 0.42483 Eigenvalues --- 0.43204 0.43634 0.44375 0.45799 0.46609 Eigenvalues --- 0.46720 0.46939 0.47382 0.47815 0.47846 Eigenvalues --- 0.48019 0.49731 0.49978 0.50950 0.52094 Eigenvalues --- 0.52861 0.53410 0.54692 0.55984 0.61137 Eigenvalues --- 0.62903 0.65265 1.28091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.83722317D-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: 0.45986 0.54014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89516 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63312 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90908 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89764 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89731 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 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2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.001332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716881 2.594893 2 9 0 -3.549008 -0.961845 1.776673 3 9 0 -6.994116 -0.947357 -1.385844 4 8 0 -0.814751 0.224911 -1.275991 5 7 0 -2.101889 2.015408 0.698663 6 7 0 1.550924 -1.060921 0.252292 7 7 0 -1.836203 2.723526 -0.423220 8 7 0 -3.642078 3.569140 0.631586 9 7 0 8.616241 1.014793 -1.665520 10 6 0 -1.510492 -0.227564 -0.142394 11 6 0 -0.881041 -1.589890 0.279219 12 6 0 -1.350816 0.812441 0.994227 13 6 0 -2.997672 -0.432035 -0.467444 14 6 0 -0.814504 -2.562938 -0.902283 15 6 0 0.484310 -1.420840 0.894333 16 6 0 -3.942818 -0.785162 0.493564 17 6 0 -3.470377 -0.263560 -1.768787 18 6 0 2.651572 -0.990978 1.079624 19 6 0 -5.287141 -0.963885 0.219001 20 6 0 -4.810644 -0.433436 -2.097495 21 6 0 -3.185522 2.526002 1.302934 22 6 0 2.407047 -1.309690 2.386693 23 6 0 -5.697946 -0.780530 -1.092130 24 6 0 3.945293 -0.575426 0.504100 25 6 0 -2.786459 3.642788 -0.416326 26 6 0 5.143793 -0.717420 1.213500 27 6 0 3.977992 -0.023314 -0.781831 28 6 0 6.346650 -0.308242 0.660802 29 6 0 5.176093 0.387281 -1.344864 30 6 0 6.366436 0.247997 -0.623212 31 6 0 7.610785 0.672006 -1.200487 32 1 0 -1.537715 -2.008204 1.047577 33 1 0 -0.294317 1.072318 1.085228 34 1 0 -1.710198 0.424368 1.946349 35 1 0 -0.148932 -2.172602 -1.672743 36 1 0 -1.807672 -2.710428 -1.333190 37 1 0 -0.435153 -3.531234 -0.567367 38 1 0 -0.997100 1.175194 -1.371465 39 1 0 -2.754334 0.001147 -2.537048 40 1 0 -5.985198 -1.234230 1.000788 41 1 0 -5.166156 -0.300298 -3.111870 42 1 0 -3.593457 2.113652 2.214419 43 1 0 3.090656 -1.315302 3.222507 44 1 0 -2.856916 4.391222 -1.192104 45 1 0 5.146240 -1.163034 2.202275 46 1 0 3.049881 0.079823 -1.331607 47 1 0 7.271353 -0.422647 1.214888 48 1 0 5.194699 0.816690 -2.340143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743268 4.676590 0.000000 4 O 4.605411 4.266533 6.290536 0.000000 5 N 5.066736 3.481421 6.087449 2.960044 0.000000 6 N 2.560455 5.323801 8.701385 3.096034 4.796467 7 N 5.960398 4.621168 6.403601 2.830841 1.353013 8 N 7.148900 4.674367 5.975361 4.776662 2.188781 9 N 9.351759 12.796447 15.735676 9.472024 11.021293 10 C 3.851083 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123277 6.368279 2.390936 3.829436 12 C 3.658212 2.931273 6.372478 2.405503 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924384 4.149435 6.405587 2.812785 5.018131 15 C 1.746808 4.154137 7.832640 3.017674 4.305173 16 C 5.227563 1.353762 3.587325 3.733146 3.357719 17 C 6.243755 3.614425 3.609843 2.744777 3.626950 18 C 2.535818 6.239705 9.955890 4.363795 5.637276 19 C 6.533467 2.333978 2.342982 4.863179 4.387721 20 C 7.389966 4.108542 2.353320 4.132245 4.599205 21 C 5.931047 3.538591 5.813703 4.191232 1.341681 22 C 1.716823 5.997309 10.136331 5.113730 5.851174 23 C 7.488392 3.588989 1.339461 4.989019 4.894470 24 C 3.983693 7.611393 11.107696 5.144636 6.581693 25 C 7.093377 5.156876 6.301887 4.038384 2.088110 26 C 4.710919 8.714453 12.415245 6.526085 7.761012 27 C 4.967474 8.005155 11.027504 4.824540 6.581277 28 C 6.084588 9.979801 13.511968 7.437814 8.762340 29 C 6.286455 9.364376 12.243241 5.993440 7.732776 30 C 6.762836 10.273227 13.435582 7.210832 8.751208 31 C 8.194577 11.665073 14.695572 8.437727 9.987369 32 H 2.779033 2.381543 6.067887 3.302794 4.077927 33 H 3.339766 3.899863 7.421091 2.562089 2.075131 34 H 3.327047 2.309025 6.395696 3.350385 2.059502 35 H 4.385492 4.992486 6.959891 2.519681 5.193942 36 H 4.792724 3.970017 5.478174 3.099255 5.152525 37 H 3.834280 4.668231 7.096924 3.841207 5.928413 38 H 5.211174 4.581478 6.361575 0.972319 2.492378 39 H 6.448614 4.490774 4.494517 2.324290 3.866880 40 H 6.940276 2.571228 2.606957 5.834925 5.072624 41 H 8.342748 5.191402 2.596015 4.751949 5.410396 42 H 5.805425 3.106811 5.822041 4.844740 2.128836 43 H 2.454236 6.804447 11.093913 6.153124 6.665279 44 H 8.042163 6.160191 6.756803 4.640649 3.128827 45 H 4.446120 8.707982 12.661333 7.039754 8.055974 46 H 4.891280 7.368298 10.096530 3.867754 5.865937 47 H 6.788082 10.848343 14.510091 8.485805 9.698880 48 H 7.106958 9.826686 12.352723 6.131566 7.994465 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967682 2.255850 0.000000 9 N 7.609552 10.663801 12.730583 0.000000 10 C 3.197270 2.982261 4.422404 10.315720 0.000000 11 C 2.488973 4.473401 5.862003 10.038164 1.558814 12 C 3.532711 2.428375 3.602885 10.317820 1.548875 13 C 4.647929 3.362816 4.199110 11.764849 1.535959 14 C 3.030569 5.405559 6.924616 10.115415 2.552607 15 C 1.295926 4.929148 6.480433 8.866423 2.545181 16 C 5.505947 4.193950 4.366857 12.869788 2.575182 17 C 5.471198 3.661115 4.525579 12.154471 2.547076 18 C 1.378694 6.016329 7.784950 6.865581 4.404420 19 C 6.838835 5.091014 4.839915 14.169355 3.864693 20 C 6.810637 4.649399 4.983377 13.511669 3.841328 21 C 6.033555 2.199837 1.321850 12.262832 3.532254 22 C 2.313115 6.493660 7.967139 7.770311 4.786898 23 C 7.377819 5.257272 5.110521 14.437725 4.329265 24 C 2.456036 6.720767 8.646495 5.390158 5.504957 25 C 6.433103 1.322148 1.354853 11.768109 4.084453 26 C 3.735053 7.952314 9.793097 4.831895 6.808665 27 C 2.834906 6.440388 8.542185 4.834452 5.529381 28 C 4.871591 8.793510 10.714926 3.509022 7.898501 29 C 4.217825 7.448474 9.580747 3.511582 6.821613 30 C 5.066451 8.570387 10.619551 2.595381 7.905906 31 C 6.468038 9.698374 11.763367 1.159612 9.226402 32 H 3.327088 4.964032 5.975630 10.936280 2.141834 33 H 2.940987 2.716490 4.200882 9.325661 2.162367 34 H 3.963689 3.304068 3.917953 10.955799 2.197212 35 H 2.798411 5.327313 7.104900 9.326725 2.824711 36 H 4.063840 5.509693 6.830693 11.074551 2.769644 37 H 3.273957 6.411377 7.882713 10.188230 3.500171 38 H 3.758886 2.000149 4.091344 9.619174 1.934403 39 H 5.238669 3.566873 4.853752 11.448887 2.708103 40 H 7.575185 5.908113 5.357135 15.012306 4.726863 41 H 7.550847 5.240318 5.595429 13.920339 4.710303 42 H 6.355510 3.227542 2.150854 12.858387 3.921045 43 H 3.355244 7.340122 8.712081 7.736552 5.803128 44 H 7.158295 2.101011 2.148986 11.969031 4.924218 45 H 4.091351 8.411485 10.104210 5.634153 7.119316 46 H 2.461078 5.629223 7.798190 5.654205 4.722893 47 H 5.835862 9.773913 11.635187 3.488798 8.888255 48 H 4.850076 7.532875 9.720894 3.493037 7.133033 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908652 3.081567 0.000000 15 C 1.507025 2.892267 3.867346 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859433 4.490452 17 C 3.557828 3.644800 1.394750 3.618236 4.906226 18 C 3.671335 4.390754 5.883859 4.291002 2.217237 19 C 4.450756 4.387593 2.448620 4.880444 5.828767 20 C 4.735814 4.804307 2.438019 4.683209 6.161374 21 C 4.826924 2.529375 3.452464 6.031751 5.404829 22 C 3.915543 4.534748 6.174736 4.771413 2.436475 23 C 5.073287 5.078187 2.793414 5.202022 6.525053 24 C 4.936923 5.496833 7.012077 5.346380 3.584050 25 C 5.612069 3.472981 4.080613 6.529609 6.168961 26 C 6.158953 6.675964 8.318081 6.586636 4.723076 27 C 5.214421 5.678825 6.994696 5.425146 4.119274 28 C 7.350357 7.785762 9.413003 7.668703 5.971553 29 C 6.575388 6.946413 8.261452 6.692303 5.504193 30 C 7.531144 7.905105 9.390060 7.716549 6.299791 31 C 8.911611 9.227501 10.690913 9.029910 7.717183 32 H 1.093884 2.827334 2.628892 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175629 2.618881 34 H 2.743002 1.089171 2.866602 4.223857 3.054078 35 H 2.164646 4.179442 3.549315 1.090393 2.748822 36 H 2.171201 4.246904 2.712322 1.092620 3.446459 37 H 2.164334 4.705797 4.022627 1.092554 2.726856 38 H 3.222408 2.419339 2.720795 3.771883 3.750707 39 H 3.737912 3.885611 2.128408 3.606928 4.928006 40 H 5.167164 5.066203 3.424111 5.667736 6.473074 41 H 5.614690 5.714459 3.422377 5.379469 7.016625 42 H 4.981809 2.865564 3.745379 6.269521 5.555487 43 H 4.951032 5.405478 7.173816 5.815561 3.496365 44 H 6.468584 4.456013 4.879421 7.253673 7.021187 45 H 6.341014 6.897363 8.601457 6.865018 4.848790 46 H 4.564520 5.031139 6.130389 4.701273 3.713348 47 H 8.288513 8.712975 10.405921 8.628113 6.867539 48 H 7.040404 7.345870 8.495955 7.042715 6.136460 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791233 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491760 4.159119 6.818408 4.215570 4.791890 22 C 6.646793 7.273687 1.367406 8.001188 8.542296 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890906 7.762437 1.475678 9.245000 9.135364 25 C 4.666027 4.190042 7.299441 5.280009 4.851728 26 C 9.115338 9.127099 2.510761 10.481133 10.494481 27 C 8.058925 7.517313 2.482091 9.366377 8.896026 28 C 10.301873 10.113304 3.780892 11.660624 11.493872 29 C 9.375979 8.681287 3.761775 10.665393 10.048629 30 C 10.420908 9.916498 4.270237 11.746653 11.294467 31 C 11.767705 11.135097 5.705980 13.078516 12.502740 32 H 2.754502 3.835476 4.311137 3.979364 4.804522 33 H 4.136648 4.474073 3.596594 5.461206 5.726624 34 H 2.925430 4.168178 4.666847 4.207790 5.167326 35 H 4.583824 3.832187 4.100559 5.607217 4.993663 36 H 3.406248 2.990233 5.353788 4.191230 3.845346 37 H 4.579323 4.618841 4.323581 5.545398 5.575174 38 H 3.999822 2.888767 4.900301 5.050712 4.202133 39 H 3.348938 1.083057 6.579397 3.865515 2.147202 40 H 2.151803 3.864851 8.640555 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389177 4.640282 7.065895 4.039987 5.153815 43 H 7.562931 8.310615 2.211318 8.906853 9.566119 44 H 5.551181 4.730316 8.029463 6.047676 5.283381 45 H 9.255995 9.530187 2.741042 10.622075 10.870136 46 H 7.278549 6.543913 2.668202 8.543983 7.914408 47 H 11.243191 11.149546 4.656573 12.609540 12.527835 48 H 9.700002 8.750824 4.629251 10.935659 10.086058 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793930 8.835901 0.000000 24 C 7.817001 2.539587 9.776609 0.000000 25 C 2.088616 7.704315 5.338465 7.997312 0.000000 26 C 8.938974 3.035942 11.084368 1.399933 9.195468 27 C 7.884236 3.763266 9.710481 1.399827 7.702707 28 C 9.965319 4.416115 12.180646 2.421252 10.009222 29 C 9.027822 4.946903 10.939488 2.420815 8.652326 30 C 10.006960 5.211783 12.117222 2.794779 9.764369 31 C 11.236755 6.623735 13.388201 4.230547 10.841731 32 H 4.831097 4.224015 4.836637 5.693118 5.969597 33 H 3.243402 3.829510 6.113357 4.585528 3.882364 34 H 2.647155 4.489162 5.156187 5.921507 4.135069 35 H 6.336593 4.874081 5.750351 4.904314 6.507987 36 H 6.022277 5.793397 4.349350 6.405504 6.493229 37 H 6.910330 4.662599 5.961438 5.391952 7.551030 38 H 3.710294 5.646824 5.099102 5.568632 3.194232 39 H 4.615873 7.252681 3.371002 7.380110 4.214267 40 H 4.697748 8.506246 2.160709 9.964707 6.002121 41 H 5.603693 9.413101 2.143075 9.806601 5.336370 42 H 1.080393 6.910499 4.872210 8.184685 3.148067 43 H 7.604655 1.079786 9.805182 2.944072 8.506717 44 H 3.132450 8.545028 5.901564 8.591551 1.080254 45 H 9.156203 2.749308 11.340008 2.161332 9.637464 46 H 7.197558 4.021162 8.793295 2.144979 6.898936 47 H 10.865013 5.081480 13.177751 3.404590 10.970333 48 H 9.296335 5.885191 11.079637 3.404221 8.682556 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140809 8.074818 7.519132 8.387943 33 H 5.726487 4.789461 6.796214 6.024949 6.925598 34 H 6.986984 6.324467 8.191591 7.632462 8.477368 35 H 6.201684 4.737580 7.149396 5.917466 7.029284 36 H 7.666849 6.403006 8.731522 7.639956 8.721949 37 H 6.497205 5.641573 7.608478 6.888059 7.781216 38 H 6.926369 5.151274 7.762819 6.223329 7.459306 39 H 8.772877 6.957413 9.651419 8.028828 9.322669 40 H 11.143015 10.193587 12.371238 11.519801 12.545806 41 H 11.188291 9.440404 12.115190 10.514618 11.810789 42 H 9.238849 8.418490 10.348189 9.620492 10.522941 43 H 2.934100 4.300153 4.263567 5.301766 5.288118 44 H 9.792675 8.146927 10.498755 8.976865 10.127200 45 H 1.084553 3.401273 2.132556 3.871249 3.385745 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148097 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238651 3.322209 0.000000 34 H 9.840967 2.599028 1.779351 0.000000 35 H 8.278166 3.058740 4.261108 4.720130 0.000000 36 H 10.008287 2.496808 4.737948 4.537821 1.776506 37 H 9.099735 2.478570 4.893220 4.857087 1.774729 38 H 8.624275 4.034606 2.557308 3.475649 3.466683 39 H 10.472447 4.285697 4.507768 4.622790 3.501475 40 H 13.904320 4.514569 6.141126 4.681950 6.487705 41 H 12.955654 5.777848 6.575296 6.168821 5.545191 42 H 11.801481 4.751556 3.639199 2.544053 6.733999 43 H 6.629014 5.160644 4.661194 5.263386 5.932399 44 H 11.108798 6.907178 4.771611 5.186596 7.116739 45 H 4.584773 6.835414 5.987007 7.042449 6.638813 46 H 4.601057 5.573725 4.243795 5.789824 3.927110 47 H 2.673484 8.952187 7.713047 9.051007 8.152385 48 H 2.675298 8.048731 6.475168 8.136678 6.159194 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807580 0.000000 39 H 3.114174 4.662185 2.413471 0.000000 40 H 5.007827 6.207926 6.026113 4.947820 0.000000 41 H 4.500204 6.268639 4.752590 2.497633 4.296163 42 H 6.248704 7.041161 4.525520 5.267186 4.289714 43 H 6.833328 5.630704 6.634523 8.310802 9.344182 44 H 7.180128 8.307860 3.719398 4.592620 6.800047 45 H 7.953039 6.665676 7.481948 9.286311 11.196319 46 H 5.601904 5.076343 4.192789 5.928591 9.423346 47 H 9.703367 8.498822 8.809633 10.713124 13.283097 48 H 7.904917 7.330922 6.277359 7.993185 11.847286 41 42 43 44 45 41 H 0.000000 42 H 6.055567 0.000000 43 H 10.456075 7.579665 0.000000 44 H 5.570318 4.163439 9.350231 0.000000 45 H 11.633140 9.333762 2.299888 10.316108 0.000000 46 H 8.415288 7.800301 4.763192 7.314223 4.292755 47 H 13.169185 11.201605 4.722880 11.469472 2.457481 48 H 10.449427 9.982877 6.317868 8.883905 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482008 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413016442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991306996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2857 1160. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3061 376. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000108 -0.000001901 -0.000001227 2 9 0.000000100 -0.000001286 -0.000000483 3 9 -0.000000027 0.000000936 -0.000000233 4 8 -0.000000141 0.000000844 0.000000189 5 7 0.000000082 -0.000000626 0.000001709 6 7 -0.000000012 -0.000000117 -0.000000739 7 7 0.000000127 0.000000376 0.000002115 8 7 0.000000014 -0.000000501 0.000002813 9 7 -0.000000041 0.000001204 0.000000331 10 6 0.000000040 0.000000114 -0.000000014 11 6 -0.000000013 -0.000000189 -0.000000880 12 6 0.000000015 -0.000000654 0.000000669 13 6 -0.000000024 0.000000265 -0.000000142 14 6 -0.000000029 0.000000535 -0.000001775 15 6 0.000000120 -0.000000641 -0.000000929 16 6 -0.000000037 -0.000000394 -0.000000180 17 6 -0.000000143 0.000001222 -0.000000021 18 6 -0.000000050 -0.000000841 -0.000000845 19 6 0.000000133 -0.000000182 -0.000000272 20 6 -0.000000097 0.000001478 0.000000013 21 6 -0.000000036 -0.000000965 0.000001949 22 6 0.000000152 -0.000001711 -0.000000893 23 6 -0.000000113 0.000000771 -0.000000276 24 6 0.000000044 -0.000000343 -0.000000503 25 6 -0.000000104 0.000000253 0.000002771 26 6 0.000000226 -0.000000848 -0.000000640 27 6 0.000000005 0.000000624 -0.000000382 28 6 0.000000012 -0.000000473 -0.000000444 29 6 -0.000000029 0.000000913 0.000000136 30 6 0.000000044 0.000000496 -0.000000184 31 6 -0.000000335 0.000000750 0.000000279 32 1 0.000000065 -0.000000716 -0.000001279 33 1 0.000000044 -0.000000777 0.000000848 34 1 0.000000083 -0.000001421 0.000000487 35 1 -0.000000076 0.000001168 -0.000001464 36 1 -0.000000036 0.000000940 -0.000001737 37 1 -0.000000051 0.000000405 -0.000002392 38 1 -0.000000023 0.000000970 0.000000964 39 1 -0.000000089 0.000001771 0.000000241 40 1 0.000000031 -0.000000739 -0.000000485 41 1 -0.000000165 0.000002161 0.000000103 42 1 0.000000111 -0.000001554 0.000001735 43 1 0.000000193 -0.000002294 -0.000000996 44 1 -0.000000061 0.000000812 0.000003305 45 1 0.000000122 -0.000001556 -0.000001020 46 1 -0.000000035 0.000000934 -0.000000018 47 1 0.000000047 -0.000000873 -0.000000586 48 1 -0.000000153 0.000001658 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000000919 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 0.000000042 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 19 77 DE= -8.69D-11 DEPred=-6.00D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00185 0.00275 0.00333 0.00365 0.00607 Eigenvalues --- 0.00756 0.01026 0.01275 0.01517 0.01632 Eigenvalues --- 0.01743 0.01843 0.02015 0.02084 0.02102 Eigenvalues --- 0.02151 0.02164 0.02179 0.02196 0.02208 Eigenvalues --- 0.02210 0.02222 0.02234 0.02249 0.02275 Eigenvalues --- 0.02285 0.02287 0.02344 0.02405 0.02509 Eigenvalues --- 0.02541 0.02836 0.03118 0.03621 0.03878 Eigenvalues --- 0.04947 0.05162 0.05258 0.05586 0.05632 Eigenvalues --- 0.05704 0.05846 0.06422 0.06579 0.06958 Eigenvalues --- 0.08147 0.08163 0.08400 0.09403 0.12496 Eigenvalues --- 0.13836 0.14938 0.15155 0.15955 0.15991 Eigenvalues --- 0.15999 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16036 0.16145 0.16169 0.16384 0.17308 Eigenvalues --- 0.17983 0.19281 0.20525 0.21909 0.22128 Eigenvalues --- 0.22711 0.22860 0.23039 0.23953 0.24173 Eigenvalues --- 0.24239 0.24654 0.24795 0.24988 0.25035 Eigenvalues --- 0.25211 0.25741 0.25930 0.27066 0.27772 Eigenvalues --- 0.28638 0.29687 0.30213 0.31430 0.31582 Eigenvalues --- 0.32591 0.32731 0.33523 0.34117 0.34522 Eigenvalues --- 0.34579 0.34723 0.34831 0.34956 0.35178 Eigenvalues --- 0.35472 0.35486 0.35499 0.35623 0.35680 Eigenvalues --- 0.35802 0.35872 0.35994 0.36108 0.36428 Eigenvalues --- 0.36985 0.40556 0.41553 0.42248 0.42499 Eigenvalues --- 0.43012 0.43597 0.44517 0.45815 0.46601 Eigenvalues --- 0.46674 0.47051 0.47346 0.47830 0.47878 Eigenvalues --- 0.48100 0.49824 0.50323 0.51247 0.51923 Eigenvalues --- 0.52762 0.53459 0.54829 0.55907 0.61251 Eigenvalues --- 0.62874 0.65305 1.28050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.36017620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85135072D-03 Quartic linear search produced a step of -0.00539. Iteration 1 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 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 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.934577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716880 2.594898 2 9 0 -3.549014 -0.961859 1.776669 3 9 0 -6.994110 -0.947353 -1.385860 4 8 0 -0.814746 0.224918 -1.275978 5 7 0 -2.101894 2.015407 0.698674 6 7 0 1.550925 -1.060919 0.252296 7 7 0 -1.836191 2.723535 -0.423199 8 7 0 -3.642093 3.569128 0.631576 9 7 0 8.616237 1.014784 -1.665537 10 6 0 -1.510492 -0.227561 -0.142385 11 6 0 -0.881040 -1.589888 0.279227 12 6 0 -1.350823 0.812440 0.994240 13 6 0 -2.997670 -0.432033 -0.467442 14 6 0 -0.814504 -2.562935 -0.902276 15 6 0 0.484311 -1.420837 0.894339 16 6 0 -3.942819 -0.785168 0.493559 17 6 0 -3.470370 -0.263549 -1.768786 18 6 0 2.651575 -0.990977 1.079626 19 6 0 -5.287141 -0.963890 0.218990 20 6 0 -4.810636 -0.433424 -2.097500 21 6 0 -3.185543 2.525989 1.302926 22 6 0 2.407052 -1.309690 2.386695 23 6 0 -5.697941 -0.780525 -1.092141 24 6 0 3.945294 -0.575426 0.504098 25 6 0 -2.786454 3.642790 -0.416318 26 6 0 5.143794 -0.717404 1.213502 27 6 0 3.977993 -0.023332 -0.781841 28 6 0 6.346650 -0.308228 0.660800 29 6 0 5.176093 0.387261 -1.344879 30 6 0 6.366436 0.247992 -0.623222 31 6 0 7.610783 0.671999 -1.200501 32 1 0 -1.537713 -2.008202 1.047585 33 1 0 -0.294325 1.072318 1.085249 34 1 0 -1.710211 0.424363 1.946358 35 1 0 -0.148932 -2.172599 -1.672736 36 1 0 -1.807673 -2.710424 -1.333183 37 1 0 -0.435154 -3.531232 -0.567360 38 1 0 -0.997089 1.175202 -1.371446 39 1 0 -2.754325 0.001164 -2.537043 40 1 0 -5.985201 -1.234241 1.000773 41 1 0 -5.166144 -0.300279 -3.111875 42 1 0 -3.593493 2.113630 2.214401 43 1 0 3.090663 -1.315303 3.222507 44 1 0 -2.856901 4.391228 -1.192093 45 1 0 5.146241 -1.163003 2.202284 46 1 0 3.049882 0.079793 -1.331621 47 1 0 7.271352 -0.422621 1.214889 48 1 0 5.194698 0.816655 -2.340163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443032 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605407 4.266534 6.290535 0.000000 5 N 5.066738 3.481428 6.087447 2.960043 0.000000 6 N 2.560455 5.323805 8.701384 3.096029 4.796470 7 N 5.960393 4.621180 6.403614 2.830843 1.353013 8 N 7.148907 4.674371 5.975339 4.776652 2.188781 9 N 9.351759 12.796454 15.735665 9.472016 11.021302 10 C 3.851083 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123274 6.368281 2.390936 3.829435 12 C 3.658214 2.931275 6.372476 2.405504 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855207 14 C 3.924384 4.149426 6.405583 2.812788 5.018130 15 C 1.746808 4.154140 7.832643 3.017670 4.305174 16 C 5.227571 1.353762 3.587325 3.733145 3.357722 17 C 6.243759 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239713 9.955891 4.363788 5.637281 19 C 6.533477 2.333978 2.342982 4.863179 4.387722 20 C 7.389972 4.108542 2.353320 4.132245 4.599201 21 C 5.931057 3.538591 5.813679 4.191224 1.341681 22 C 1.716823 5.997319 10.136336 5.113724 5.851178 23 C 7.488400 3.588989 1.339461 4.989019 4.894468 24 C 3.983694 7.611401 11.107693 5.144629 6.581699 25 C 7.093376 5.156886 6.301888 4.038378 2.088110 26 C 4.710919 8.714460 12.415244 6.526077 7.761011 27 C 4.967475 8.005163 11.027497 4.824535 6.581292 28 C 6.084588 9.979808 13.511965 7.437805 8.762341 29 C 6.286456 9.364383 12.243232 5.993434 7.732792 30 C 6.762837 10.273235 13.435574 7.210825 8.751216 31 C 8.194577 11.665080 14.695563 8.437720 9.987377 32 H 2.779034 2.381539 6.067893 3.302795 4.077925 33 H 3.339761 3.899863 7.421090 2.562092 2.075130 34 H 3.327056 2.309026 6.395692 3.350386 2.059503 35 H 4.385491 4.992479 6.959885 2.519685 5.193943 36 H 4.792725 3.970003 5.478169 3.099259 5.152523 37 H 3.834280 4.668219 7.096921 3.841210 5.928413 38 H 5.211166 4.581482 6.361581 0.972319 2.492376 39 H 6.448615 4.490774 4.494517 2.324288 3.866873 40 H 6.940287 2.571228 2.606957 5.834925 5.072628 41 H 8.342754 5.191402 2.596015 4.751949 5.410390 42 H 5.805443 3.106802 5.822001 4.844731 2.128836 43 H 2.454236 6.804460 11.093921 6.153118 6.665284 44 H 8.042160 6.160203 6.756810 4.640644 3.128827 45 H 4.446120 8.707989 12.661336 7.039744 8.055967 46 H 4.891282 7.368305 10.096522 3.867752 5.865961 47 H 6.788082 10.848350 14.510088 8.485795 9.698877 48 H 7.106958 9.826694 12.352711 6.131563 7.994486 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967684 2.255851 0.000000 9 N 7.609551 10.663793 12.730596 0.000000 10 C 3.197269 2.982265 4.422397 10.315719 0.000000 11 C 2.488973 4.473403 5.861997 10.038162 1.558814 12 C 3.532717 2.428374 3.602884 10.317831 1.548875 13 C 4.647928 3.362826 4.199097 11.764844 1.535959 14 C 3.030567 5.405564 6.924606 10.115410 2.552607 15 C 1.295926 4.929144 6.480433 8.866422 2.545181 16 C 5.505948 4.193963 4.366850 12.869787 2.575183 17 C 5.471195 3.661123 4.525555 12.154459 2.547077 18 C 1.378694 6.016321 7.784957 6.865581 4.404419 19 C 6.838835 5.091028 4.839903 14.169352 3.864693 20 C 6.810634 4.649408 4.983350 13.511655 3.841328 21 C 6.033561 2.199837 1.321850 12.262852 3.532246 22 C 2.313115 6.493652 7.967149 7.770312 4.786898 23 C 7.377817 5.257285 5.110499 14.437716 4.329265 24 C 2.456036 6.720758 8.646504 5.390157 5.504957 25 C 6.433100 1.322148 1.354853 11.768107 4.084450 26 C 3.735054 7.952298 9.793100 4.831895 6.808663 27 C 2.834905 6.440391 8.542203 4.834451 5.529383 28 C 4.871591 8.793494 10.714931 3.509022 7.898499 29 C 4.217824 7.448476 9.580765 3.511581 6.821614 30 C 5.066451 8.570380 10.619563 2.595381 7.905905 31 C 6.468037 9.698366 11.763379 1.159612 9.226400 32 H 3.327088 4.964034 5.975625 10.936279 2.141834 33 H 2.940995 2.716484 4.200885 9.325677 2.162367 34 H 3.963700 3.304068 3.917954 10.955817 2.197212 35 H 2.798409 5.327318 7.104890 9.326718 2.824711 36 H 4.063839 5.509700 6.830677 11.074545 2.769643 37 H 3.273957 6.411381 7.882704 10.188226 3.500171 38 H 3.758876 2.000150 4.091336 9.619162 1.934404 39 H 5.238664 3.566877 4.853725 11.448871 2.708103 40 H 7.575186 5.908128 5.357128 15.012306 4.726863 41 H 7.550843 5.240326 5.595398 13.920321 4.710303 42 H 6.355521 3.227542 2.150854 12.858417 3.921034 43 H 3.355244 7.340114 8.712095 7.736554 5.803129 44 H 7.158288 2.101011 2.148986 11.969020 4.924217 45 H 4.091354 8.411463 10.104208 5.634152 7.119313 46 H 2.461074 5.629237 7.798213 5.654204 4.722897 47 H 5.835863 9.773892 11.635188 3.488798 8.888252 48 H 4.850073 7.532884 9.720917 3.493037 7.133035 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173012 3.085689 1.393390 3.859426 4.490455 17 C 3.557831 3.644797 1.394750 3.618237 4.906226 18 C 3.671335 4.390762 5.883859 4.291000 2.217237 19 C 4.450756 4.387592 2.448620 4.880437 5.828770 20 C 4.735817 4.804304 2.438019 4.683209 6.161376 21 C 4.826918 2.529375 3.452448 6.031740 5.404833 22 C 3.915544 4.534753 6.174739 4.771412 2.436475 23 C 5.073289 5.078185 2.793414 5.202018 6.525056 24 C 4.936922 5.496841 7.012076 5.346378 3.584050 25 C 5.612067 3.472980 4.080613 6.529606 6.168958 26 C 6.158954 6.675967 8.318079 6.586639 4.723077 27 C 5.214418 5.678842 6.994694 5.425137 4.119273 28 C 7.350357 7.785767 9.413000 7.668705 5.971554 29 C 6.575385 6.946429 8.261449 6.692294 5.504192 30 C 7.531143 7.905116 9.390057 7.716545 6.299791 31 C 8.911609 9.227512 10.690909 9.029905 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743002 1.089171 2.866600 4.223856 3.054086 35 H 2.164646 4.179445 3.549311 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419338 2.720800 3.771886 3.750700 39 H 3.737916 3.885607 2.128408 3.606934 4.928005 40 H 5.167163 5.066203 3.424111 5.667727 6.473078 41 H 5.614693 5.714456 3.422377 5.379472 7.016627 42 H 4.981801 2.865564 3.745356 6.269507 5.555494 43 H 4.951032 5.405484 7.173819 5.815560 3.496366 44 H 6.468582 4.456012 4.879424 7.253672 7.021182 45 H 6.341017 6.897361 8.601456 6.865026 4.848793 46 H 4.564516 5.031163 6.130388 4.701258 3.713346 47 H 8.288514 8.712976 10.405919 8.628117 6.867540 48 H 7.040401 7.345890 8.495952 7.042702 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791230 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491748 4.159095 6.818420 4.215553 4.791863 22 C 6.646800 7.273687 1.367406 8.001195 8.542298 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890908 7.762432 1.475678 9.245001 9.135359 25 C 4.666033 4.190035 7.299438 5.280014 4.851721 26 C 9.115341 9.127094 2.510761 10.481136 10.494477 27 C 8.058926 7.517305 2.482092 9.366377 8.896017 28 C 10.301874 10.113297 3.780892 11.660625 11.493864 29 C 9.375980 8.681277 3.761775 10.665391 10.048617 30 C 10.420909 9.916488 4.270237 11.746652 11.294456 31 C 11.767705 11.135086 5.705980 13.078514 12.502728 32 H 2.754504 3.835483 4.311137 3.979367 4.804530 33 H 4.136648 4.474072 3.596601 5.461205 5.726623 34 H 2.925428 4.168175 4.666861 4.207787 5.167322 35 H 4.583817 3.832186 4.100557 5.607209 4.993660 36 H 3.406237 2.990236 5.353786 4.191219 3.845347 37 H 4.579316 4.618843 4.323581 5.545392 5.575176 38 H 3.999827 2.888772 4.900289 5.050718 4.202139 39 H 3.348938 1.083057 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389152 4.640250 7.065916 4.039955 5.153777 43 H 7.562940 8.310616 2.211318 8.906862 9.566122 44 H 5.551190 4.730314 8.029454 6.047686 5.283380 45 H 9.255999 9.530184 2.741043 10.622079 10.870135 46 H 7.278551 6.543904 2.668203 8.543981 7.914398 47 H 11.243193 11.149539 4.656573 12.609541 12.527828 48 H 9.700002 8.750812 4.629251 10.935655 10.086044 21 22 23 24 25 21 C 0.000000 22 C 6.867613 0.000000 23 C 4.793906 8.835906 0.000000 24 C 7.817016 2.539587 9.776607 0.000000 25 C 2.088616 7.704313 5.338465 7.997308 0.000000 26 C 8.938984 3.035941 11.084367 1.399933 9.195457 27 C 7.884259 3.763268 9.710475 1.399827 7.702713 28 C 9.965331 4.416115 12.180643 2.421252 10.009212 29 C 9.027845 4.946905 10.939480 2.420815 8.652332 30 C 10.006978 5.211784 12.117216 2.794779 9.764366 31 C 11.236773 6.623736 13.388193 4.230547 10.841728 32 H 4.831090 4.224015 4.836643 5.693119 5.969596 33 H 3.243407 3.829511 6.113356 4.585538 3.882363 34 H 2.647157 4.489175 5.156183 5.921523 4.135070 35 H 6.336585 4.874079 5.750345 4.904310 6.507984 36 H 6.022260 5.793397 4.349345 6.405501 6.493225 37 H 6.910321 4.662599 5.961436 5.391952 7.551027 38 H 3.710286 5.646812 5.099107 5.568619 3.194227 39 H 4.615848 7.252678 3.371003 7.380101 4.214254 40 H 4.697735 8.506255 2.160709 9.964711 6.002129 41 H 5.603664 9.413102 2.143075 9.806594 5.336360 42 H 1.080393 6.910524 4.872172 8.184710 3.148067 43 H 7.604674 1.079786 9.805189 2.944073 8.506717 44 H 3.132450 8.545021 5.901570 8.591541 1.080254 45 H 9.156208 2.749306 11.340010 2.161332 9.637447 46 H 7.197585 4.021164 8.793288 2.144979 6.898952 47 H 10.865022 5.081479 13.177749 3.404590 10.970318 48 H 9.296363 5.885193 11.079627 3.404221 8.682569 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140808 8.074819 7.519130 8.387942 33 H 5.726490 4.789485 6.796220 6.024972 6.925613 34 H 6.986995 6.324489 8.191603 7.632483 8.477386 35 H 6.201686 4.737568 7.149396 5.917454 7.029278 36 H 7.666852 6.402997 8.731523 7.639946 8.721944 37 H 6.497212 5.641563 7.608482 6.888049 7.781213 38 H 6.926352 5.151267 7.762802 6.223322 7.459293 39 H 8.772867 6.957401 9.651408 8.028814 9.322655 40 H 11.143020 10.193588 12.371242 11.519802 12.545808 41 H 11.188284 9.440392 12.115180 10.514602 11.810774 42 H 9.238870 8.418519 10.348213 9.620523 10.522969 43 H 2.934099 4.300157 4.263566 5.301769 5.288120 44 H 9.792657 8.146927 10.498736 8.976864 10.127189 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238667 3.322203 0.000000 34 H 9.840984 2.599023 1.779351 0.000000 35 H 8.278159 3.058740 4.261115 4.720132 0.000000 36 H 10.008281 2.496808 4.737950 4.537816 1.776506 37 H 9.099732 2.478570 4.893222 4.857086 1.774729 38 H 8.624262 4.034607 2.557306 3.475648 3.466687 39 H 10.472431 4.285704 4.507767 4.622786 3.501478 40 H 13.904320 4.514571 6.141126 4.681948 6.487696 41 H 12.955637 5.777856 6.575294 6.168817 5.545189 42 H 11.801510 4.751546 3.639207 2.544055 6.733988 43 H 6.629016 5.160645 4.661196 5.263401 5.932397 44 H 11.108787 6.907179 4.771609 5.186597 7.116737 45 H 4.584773 6.835418 5.987001 7.042455 6.638820 46 H 4.601056 5.573722 4.243828 5.789850 3.927091 47 H 2.673484 8.952189 7.713048 9.051017 8.152388 48 H 2.675298 8.048728 6.475197 8.136703 6.159179 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114184 4.662191 2.413474 0.000000 40 H 5.007815 6.207917 6.026118 4.947820 0.000000 41 H 4.500209 6.268643 4.752595 2.497633 4.296163 42 H 6.248680 7.041148 4.525512 5.267156 4.289686 43 H 6.833327 5.630703 6.634511 8.310799 9.344194 44 H 7.180129 8.307859 3.719394 4.592610 6.800061 45 H 7.953047 6.665689 7.481929 9.286304 11.196326 46 H 5.601888 5.076325 4.192789 5.928578 9.423347 47 H 9.703371 8.498830 8.809613 10.713113 13.283101 48 H 7.904903 7.330906 6.277356 7.993169 11.847285 41 42 43 44 45 41 H 0.000000 42 H 6.055527 0.000000 43 H 10.456076 7.579696 0.000000 44 H 5.570314 4.163439 9.350225 0.000000 45 H 11.633137 9.333779 2.299882 10.316083 0.000000 46 H 8.415275 7.800333 4.763196 7.314234 4.292755 47 H 13.169175 11.201627 4.722878 11.469447 2.457480 48 H 10.449408 9.982910 6.317872 8.883912 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6414464782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992755059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000117 -0.000001843 -0.000001180 2 9 0.000000087 -0.000001258 -0.000000391 3 9 -0.000000021 0.000000954 -0.000000219 4 8 -0.000000052 0.000000808 0.000000287 5 7 0.000000132 -0.000000536 0.000001662 6 7 0.000000136 -0.000000138 -0.000000734 7 7 -0.000000164 0.000000183 0.000001782 8 7 0.000000188 -0.000000437 0.000002780 9 7 -0.000000115 0.000001175 0.000000377 10 6 0.000000095 0.000000057 -0.000000054 11 6 0.000000005 -0.000000167 -0.000001057 12 6 0.000000065 -0.000000819 0.000000735 13 6 0.000000038 0.000000325 -0.000000096 14 6 -0.000000028 0.000000595 -0.000001698 15 6 0.000000038 -0.000000709 -0.000000903 16 6 -0.000000064 -0.000000432 -0.000000206 17 6 -0.000000149 0.000001221 -0.000000030 18 6 0.000000059 -0.000000786 -0.000000795 19 6 -0.000000010 -0.000000170 -0.000000378 20 6 -0.000000129 0.000001442 0.000000049 21 6 -0.000000060 -0.000000741 0.000002028 22 6 0.000000143 -0.000001673 -0.000001038 23 6 -0.000000058 0.000000746 -0.000000242 24 6 0.000000025 -0.000000389 -0.000000527 25 6 -0.000000119 0.000000286 0.000002964 26 6 -0.000000047 -0.000000882 -0.000000719 27 6 -0.000000083 0.000000504 -0.000000069 28 6 0.000000023 -0.000000608 -0.000000267 29 6 -0.000000272 0.000001008 0.000000002 30 6 -0.000000109 0.000000428 -0.000000059 31 6 0.000000250 0.000000958 0.000000009 32 1 0.000000049 -0.000000750 -0.000001279 33 1 0.000000058 -0.000000755 0.000000833 34 1 0.000000108 -0.000001400 0.000000467 35 1 -0.000000073 0.000001182 -0.000001463 36 1 -0.000000082 0.000000921 -0.000001758 37 1 -0.000000017 0.000000384 -0.000002397 38 1 -0.000000085 0.000000981 0.000000979 39 1 -0.000000138 0.000001753 0.000000205 40 1 0.000000057 -0.000000734 -0.000000501 41 1 -0.000000143 0.000002164 0.000000131 42 1 0.000000149 -0.000001579 0.000001778 43 1 0.000000138 -0.000002282 -0.000001020 44 1 -0.000000060 0.000000779 0.000003333 45 1 0.000000141 -0.000001565 -0.000001061 46 1 -0.000000047 0.000000975 -0.000000012 47 1 0.000000123 -0.000000880 -0.000000607 48 1 -0.000000102 0.000001703 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000083 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 19 78 DE= 3.14D-11 DEPred=-6.93D-12 R=-4.52D+00 Trust test=-4.52D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00104 0.00257 0.00317 0.00519 0.00637 Eigenvalues --- 0.00883 0.01025 0.01309 0.01513 0.01631 Eigenvalues --- 0.01722 0.01846 0.02013 0.02085 0.02102 Eigenvalues --- 0.02151 0.02165 0.02181 0.02194 0.02206 Eigenvalues --- 0.02211 0.02221 0.02240 0.02249 0.02275 Eigenvalues --- 0.02283 0.02287 0.02344 0.02451 0.02506 Eigenvalues --- 0.02546 0.02835 0.03117 0.03640 0.03889 Eigenvalues --- 0.04982 0.05159 0.05287 0.05587 0.05632 Eigenvalues --- 0.05705 0.05883 0.06436 0.06597 0.07090 Eigenvalues --- 0.08165 0.08173 0.08412 0.09384 0.12450 Eigenvalues --- 0.13905 0.14956 0.15147 0.15962 0.15994 Eigenvalues --- 0.15999 0.16004 0.16006 0.16019 0.16023 Eigenvalues --- 0.16043 0.16141 0.16169 0.16392 0.17338 Eigenvalues --- 0.18096 0.19141 0.20671 0.21941 0.22143 Eigenvalues --- 0.22685 0.22900 0.23069 0.24041 0.24207 Eigenvalues --- 0.24280 0.24606 0.24870 0.25033 0.25044 Eigenvalues --- 0.25241 0.25780 0.25948 0.27098 0.27728 Eigenvalues --- 0.28647 0.29692 0.30262 0.31520 0.31615 Eigenvalues --- 0.32595 0.32759 0.33550 0.34148 0.34522 Eigenvalues --- 0.34583 0.34737 0.34835 0.34960 0.35183 Eigenvalues --- 0.35470 0.35495 0.35507 0.35626 0.35684 Eigenvalues --- 0.35801 0.35882 0.36009 0.36133 0.36462 Eigenvalues --- 0.36863 0.40658 0.41563 0.42296 0.42528 Eigenvalues --- 0.43094 0.43643 0.44505 0.45819 0.46586 Eigenvalues --- 0.46703 0.47103 0.47415 0.47821 0.47906 Eigenvalues --- 0.48069 0.49892 0.50230 0.51386 0.52068 Eigenvalues --- 0.52724 0.53451 0.54867 0.55859 0.61371 Eigenvalues --- 0.62862 0.65381 1.28234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.50645121D-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: 0.04136 0.95864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 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0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R50 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0.00000 0.00000 0.00000 0.00308 D80 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D83 3.13423 -0.00000 -0.00000 0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D87 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 0.00000 0.00373 D89 -2.93234 0.00000 0.00001 0.00000 0.00002 -2.93233 D90 0.21106 0.00000 0.00002 0.00000 0.00002 0.21108 D91 0.22477 0.00000 0.00002 0.00000 0.00002 0.22479 D92 -2.91500 0.00000 0.00002 0.00000 0.00002 -2.91498 D93 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12981 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02599 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11741 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.245273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716886 2.594896 2 9 0 -3.549011 -0.961847 1.776672 3 9 0 -6.994113 -0.947353 -1.385851 4 8 0 -0.814747 0.224910 -1.275984 5 7 0 -2.101889 2.015408 0.698665 6 7 0 1.550923 -1.060920 0.252296 7 7 0 -1.836192 2.723530 -0.423214 8 7 0 -3.642083 3.569134 0.631571 9 7 0 8.616235 1.014799 -1.665527 10 6 0 -1.510491 -0.227564 -0.142388 11 6 0 -0.881041 -1.589890 0.279226 12 6 0 -1.350818 0.812441 0.994233 13 6 0 -2.997670 -0.432034 -0.467442 14 6 0 -0.814506 -2.562940 -0.902274 15 6 0 0.484310 -1.420840 0.894338 16 6 0 -3.942819 -0.785162 0.493563 17 6 0 -3.470372 -0.263558 -1.768787 18 6 0 2.651573 -0.990980 1.079626 19 6 0 -5.287141 -0.963884 0.218997 20 6 0 -4.810639 -0.433432 -2.097497 21 6 0 -3.185531 2.525997 1.302923 22 6 0 2.407051 -1.309695 2.386694 23 6 0 -5.697943 -0.780526 -1.092135 24 6 0 3.945293 -0.575426 0.504099 25 6 0 -2.786452 3.642787 -0.416330 26 6 0 5.143795 -0.717424 1.213495 27 6 0 3.977988 -0.023309 -0.781830 28 6 0 6.346651 -0.308245 0.660796 29 6 0 5.176088 0.387288 -1.344865 30 6 0 6.366433 0.247999 -0.623216 31 6 0 7.610780 0.672010 -1.200493 32 1 0 -1.537715 -2.008202 1.047586 33 1 0 -0.294319 1.072317 1.085237 34 1 0 -1.710204 0.424368 1.946353 35 1 0 -0.148935 -2.172607 -1.672736 36 1 0 -1.807676 -2.710430 -1.333180 37 1 0 -0.435157 -3.531237 -0.567356 38 1 0 -0.997092 1.175194 -1.371457 39 1 0 -2.754328 0.001150 -2.537046 40 1 0 -5.985200 -1.234230 1.000783 41 1 0 -5.166148 -0.300293 -3.111873 42 1 0 -3.593476 2.113643 2.214403 43 1 0 3.090662 -1.315309 3.222506 44 1 0 -2.856902 4.391222 -1.192108 45 1 0 5.146244 -1.163043 2.202268 46 1 0 3.049876 0.079832 -1.331603 47 1 0 7.271355 -0.422653 1.214878 48 1 0 5.194691 0.816701 -2.340141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443031 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605410 4.266534 6.290536 0.000000 5 N 5.066743 3.481424 6.087448 2.960044 0.000000 6 N 2.560455 5.323803 8.701383 3.096029 4.796465 7 N 5.960400 4.621174 6.403609 2.830842 1.353013 8 N 7.148910 4.674367 5.975346 4.776655 2.188781 9 N 9.351759 12.796448 15.735668 9.472016 11.021289 10 C 3.851085 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123276 6.368280 2.390936 3.829435 12 C 3.658218 2.931274 6.372477 2.405504 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855207 14 C 3.924381 4.149430 6.405584 2.812787 5.018131 15 C 1.746808 4.154139 7.832641 3.017672 4.305173 16 C 5.227570 1.353762 3.587325 3.733145 3.357720 17 C 6.243759 3.614425 3.609843 2.744777 3.626948 18 C 2.535818 6.239710 9.955890 4.363790 5.637278 19 C 6.533475 2.333978 2.342982 4.863179 4.387721 20 C 7.389971 4.108542 2.353320 4.132245 4.599203 21 C 5.931059 3.538588 5.813688 4.191226 1.341681 22 C 1.716823 5.997317 10.136335 5.113728 5.851179 23 C 7.488398 3.588989 1.339461 4.989019 4.894469 24 C 3.983693 7.611397 11.107693 5.144630 6.581693 25 C 7.093382 5.156880 6.301887 4.038379 2.088110 26 C 4.710919 8.714459 12.415244 6.526080 7.761015 27 C 4.967474 8.005155 11.027498 4.824532 6.581272 28 C 6.084588 9.979805 13.511965 7.437808 8.762341 29 C 6.286455 9.364375 12.243233 5.993431 7.732771 30 C 6.762836 10.273229 13.435575 7.210825 8.751205 31 C 8.194577 11.665074 14.695564 8.437719 9.987365 32 H 2.779033 2.381542 6.067891 3.302795 4.077925 33 H 3.339769 3.899863 7.421091 2.562091 2.075131 34 H 3.327057 2.309025 6.395694 3.350386 2.059503 35 H 4.385490 4.992482 6.959886 2.519684 5.193943 36 H 4.792723 3.970009 5.478170 3.099258 5.152524 37 H 3.834276 4.668225 7.096922 3.841209 5.928413 38 H 5.211172 4.581480 6.361578 0.972319 2.492377 39 H 6.448616 4.490774 4.494517 2.324289 3.866877 40 H 6.940284 2.571228 2.606957 5.834925 5.072626 41 H 8.342753 5.191402 2.596015 4.751949 5.410393 42 H 5.805442 3.106802 5.822015 4.844734 2.128836 43 H 2.454236 6.804457 11.093919 6.153122 6.665285 44 H 8.042166 6.160196 6.756807 4.640645 3.128827 45 H 4.446120 8.707989 12.661335 7.039749 8.055979 46 H 4.891280 7.368296 10.096522 3.867745 5.865929 47 H 6.788083 10.848349 14.510089 8.485799 9.698882 48 H 7.106957 9.826684 12.352713 6.131557 7.994456 6 7 8 9 10 6 N 0.000000 7 N 5.123565 0.000000 8 N 6.967680 2.255850 0.000000 9 N 7.609552 10.663786 12.730579 0.000000 10 C 3.197267 2.982264 4.422399 10.315716 0.000000 11 C 2.488973 4.473402 5.861999 10.038163 1.558814 12 C 3.532712 2.428374 3.602885 10.317820 1.548875 13 C 4.647927 3.362822 4.199101 11.764843 1.535959 14 C 3.030570 5.405562 6.924609 10.115417 2.552607 15 C 1.295926 4.929146 6.480433 8.866422 2.545181 16 C 5.505947 4.193957 4.366850 12.869785 2.575183 17 C 5.471194 3.661121 4.525564 12.154462 2.547077 18 C 1.378694 6.016323 7.784954 6.865581 4.404419 19 C 6.838834 5.091022 4.839906 14.169350 3.864693 20 C 6.810634 4.649405 4.983360 13.511658 3.841328 21 C 6.033555 2.199837 1.321850 12.262834 3.532248 22 C 2.313115 6.493658 7.967149 7.770311 4.786899 23 C 7.377817 5.257280 5.110506 14.437717 4.329265 24 C 2.456036 6.720757 8.646496 5.390157 5.504956 25 C 6.433098 1.322148 1.354853 11.768096 4.084451 26 C 3.735053 7.952307 9.793103 4.831895 6.808664 27 C 2.834907 6.440374 8.542180 4.834452 5.529377 28 C 4.871590 8.793500 10.714930 3.509022 7.898500 29 C 4.217825 7.448459 9.580741 3.511581 6.821609 30 C 5.066451 8.570374 10.619549 2.595381 7.905903 31 C 6.468037 9.698360 11.763364 1.159612 9.226398 32 H 3.327088 4.964033 5.975626 10.936280 2.141834 33 H 2.940988 2.716486 4.200885 9.325663 2.162367 34 H 3.963693 3.304068 3.917954 10.955803 2.197212 35 H 2.798412 5.327316 7.104893 9.326726 2.824711 36 H 4.063841 5.509698 6.830682 11.074552 2.769644 37 H 3.273959 6.411379 7.882707 10.188234 3.500171 38 H 3.758877 2.000150 4.091338 9.619161 1.934404 39 H 5.238664 3.566877 4.853736 11.448875 2.708103 40 H 7.575185 5.908121 5.357128 15.012303 4.726863 41 H 7.550843 5.240325 5.595410 13.920326 4.710303 42 H 6.355514 3.227542 2.150854 12.858396 3.921038 43 H 3.355244 7.340121 8.712094 7.736552 5.803130 44 H 7.158288 2.101011 2.148986 11.969012 4.924217 45 H 4.091351 8.411481 10.104221 5.634153 7.119316 46 H 2.461078 5.629206 7.798179 5.654204 4.722888 47 H 5.835862 9.773905 11.635194 3.488797 8.888254 48 H 4.850076 7.532856 9.720882 3.493037 7.133028 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529295 0.000000 14 C 1.532056 3.908652 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859429 4.490454 17 C 3.557829 3.644799 1.394750 3.618235 4.906226 18 C 3.671335 4.390758 5.883859 4.291001 2.217237 19 C 4.450756 4.387592 2.448620 4.880440 5.828769 20 C 4.735815 4.804306 2.438019 4.683208 6.161375 21 C 4.826920 2.529375 3.452453 6.031743 5.404831 22 C 3.915543 4.534753 6.174739 4.771411 2.436475 23 C 5.073288 5.078186 2.793414 5.202019 6.525055 24 C 4.936922 5.496835 7.012075 5.346381 3.584050 25 C 5.612068 3.472980 4.080612 6.529607 6.168959 26 C 6.158953 6.675968 8.318080 6.586635 4.723076 27 C 5.214421 5.678824 6.994691 5.425149 4.119274 28 C 7.350356 7.785765 9.413001 7.668703 5.971553 29 C 6.575388 6.946412 8.261446 6.692306 5.504193 30 C 7.531144 7.905106 9.390056 7.716550 6.299791 31 C 8.911610 9.227501 10.690908 9.029911 7.717183 32 H 1.093884 2.827332 2.628894 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175630 2.618882 34 H 2.743002 1.089171 2.866601 4.223856 3.054083 35 H 2.164646 4.179444 3.549312 1.090393 2.748821 36 H 2.171201 4.246903 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222408 2.419338 2.720798 3.771885 3.750703 39 H 3.737914 3.885609 2.128408 3.606930 4.928004 40 H 5.167164 5.066202 3.424111 5.667731 6.473077 41 H 5.614691 5.714458 3.422377 5.379469 7.016626 42 H 4.981804 2.865564 3.745364 6.269511 5.555491 43 H 4.951032 5.405484 7.173819 5.815560 3.496366 44 H 6.468582 4.456013 4.879422 7.253672 7.021184 45 H 6.341014 6.897369 8.601457 6.865016 4.848790 46 H 4.564520 5.031136 6.130383 4.701278 3.713348 47 H 8.288513 8.712979 10.405920 8.628112 6.867539 48 H 7.040404 7.345867 8.495948 7.042719 6.136460 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791231 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491750 4.159104 6.818414 4.215558 4.791874 22 C 6.646798 7.273687 1.367406 8.001193 8.542298 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890906 7.762432 1.475678 9.245000 9.135360 25 C 4.666029 4.190038 7.299438 5.280010 4.851724 26 C 9.115340 9.127095 2.510761 10.481135 10.494478 27 C 8.058922 7.517305 2.482092 9.366374 8.896018 28 C 10.301873 10.113298 3.780892 11.660625 11.493866 29 C 9.375976 8.681278 3.761775 10.665388 10.048619 30 C 10.420907 9.916490 4.270237 11.746650 11.294458 31 C 11.767703 11.135088 5.705980 13.078512 12.502730 32 H 2.754504 3.835479 4.311137 3.979366 4.804527 33 H 4.136648 4.474073 3.596597 5.461205 5.726624 34 H 2.925428 4.168177 4.666854 4.207789 5.167324 35 H 4.583820 3.832185 4.100559 5.607212 4.993659 36 H 3.406241 2.990233 5.353787 4.191224 3.845346 37 H 4.579319 4.618841 4.323582 5.545395 5.575174 38 H 3.999825 2.888770 4.900293 5.050715 4.202137 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389159 4.640262 7.065907 4.039965 5.153791 43 H 7.562938 8.310617 2.211318 8.906860 9.566122 44 H 5.551185 4.730315 8.029457 6.047680 5.283380 45 H 9.255999 9.530185 2.741043 10.622079 10.870135 46 H 7.278545 6.543904 2.668203 8.543978 7.914399 47 H 11.243193 11.149541 4.656572 12.609541 12.527829 48 H 9.699996 8.750813 4.629251 10.935652 10.086047 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793914 8.835904 0.000000 24 C 7.817007 2.539587 9.776606 0.000000 25 C 2.088616 7.704317 5.338464 7.997306 0.000000 26 C 8.938984 3.035942 11.084367 1.399933 9.195465 27 C 7.884235 3.763266 9.710475 1.399827 7.702694 28 C 9.965327 4.416115 12.180643 2.421252 10.009216 29 C 9.027820 4.946903 10.939480 2.420815 8.652312 30 C 10.006963 5.211783 12.117217 2.794779 9.764358 31 C 11.236757 6.623735 13.388194 4.230547 10.841719 32 H 4.831092 4.224015 4.836641 5.693118 5.969596 33 H 3.243405 3.829514 6.113357 4.585530 3.882363 34 H 2.647156 4.489172 5.156185 5.921514 4.135070 35 H 6.336587 4.874079 5.750346 4.904314 6.507984 36 H 6.022266 5.793396 4.349346 6.405504 6.493226 37 H 6.910324 4.662597 5.961436 5.391955 7.551028 38 H 3.710289 5.646819 5.099105 5.568621 3.194228 39 H 4.615858 7.252680 3.371003 7.380103 4.214260 40 H 4.697738 8.506253 2.160709 9.964708 6.002124 41 H 5.603675 9.413101 2.143075 9.806595 5.336365 42 H 1.080393 6.910517 4.872185 8.184697 3.148067 43 H 7.604671 1.079786 9.805187 2.944072 8.506721 44 H 3.132450 8.545027 5.901567 8.591541 1.080254 45 H 9.156217 2.749308 11.340009 2.161332 9.637465 46 H 7.197552 4.021162 8.793287 2.144979 6.898920 47 H 10.865024 5.081480 13.177749 3.404590 10.970329 48 H 9.296329 5.885191 11.079628 3.404220 8.682538 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140810 8.074818 7.519132 8.387943 33 H 5.726491 4.789462 6.796218 6.024949 6.925600 34 H 6.986993 6.324470 8.191598 7.632464 8.477374 35 H 6.201683 4.737583 7.149395 5.917469 7.029285 36 H 7.666848 6.403008 8.731522 7.639958 8.721950 37 H 6.497205 5.641579 7.608479 6.888064 7.781219 38 H 6.926360 5.151261 7.762808 6.223315 7.459293 39 H 8.772870 6.957403 9.651411 8.028817 9.322659 40 H 11.143019 10.193584 12.371240 11.519798 12.545805 41 H 11.188285 9.440395 12.115182 10.514606 11.810778 42 H 9.238866 8.418494 10.348205 9.620496 10.522951 43 H 2.934100 4.300153 4.263567 5.301766 5.288118 44 H 9.792668 8.146910 10.498744 8.976846 10.127184 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238653 3.322205 0.000000 34 H 9.840971 2.599025 1.779351 0.000000 35 H 8.278166 3.058740 4.261113 4.720132 0.000000 36 H 10.008288 2.496808 4.737949 4.537818 1.776506 37 H 9.099739 2.478570 4.893221 4.857087 1.774729 38 H 8.624261 4.034607 2.557307 3.475648 3.466685 39 H 10.472435 4.285700 4.507768 4.622788 3.501474 40 H 13.904318 4.514571 6.141126 4.681949 6.487700 41 H 12.955642 5.777852 6.575295 6.168819 5.545188 42 H 11.801490 4.751549 3.639205 2.544054 6.733992 43 H 6.629014 5.160644 4.661199 5.263398 5.932397 44 H 11.108780 6.907178 4.771610 5.186597 7.116736 45 H 4.584773 6.835414 5.987013 7.042460 6.638810 46 H 4.601056 5.573725 4.243793 5.789824 3.927116 47 H 2.673484 8.952187 7.713051 9.051016 8.152383 48 H 2.675298 8.048731 6.475167 8.136679 6.159199 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807581 0.000000 39 H 3.114179 4.662187 2.413474 0.000000 40 H 5.007820 6.207921 6.026116 4.947820 0.000000 41 H 4.500205 6.268640 4.752593 2.497633 4.296163 42 H 6.248688 7.041152 4.525515 5.267168 4.289694 43 H 6.833326 5.630701 6.634518 8.310800 9.344191 44 H 7.180128 8.307859 3.719395 4.592615 6.800053 45 H 7.953037 6.665673 7.481941 9.286306 11.196325 46 H 5.601907 5.076351 4.192774 5.928580 9.423342 47 H 9.703366 8.498822 8.809623 10.713116 13.283100 48 H 7.904920 7.330929 6.277344 7.993172 11.847281 41 42 43 44 45 41 H 0.000000 42 H 6.055543 0.000000 43 H 10.456076 7.579688 0.000000 44 H 5.570317 4.163439 9.350231 0.000000 45 H 11.633137 9.333784 2.299889 10.316104 0.000000 46 H 8.415278 7.800299 4.763191 7.314203 4.292755 47 H 13.169177 11.201624 4.722880 11.469463 2.457481 48 H 10.449414 9.982876 6.317868 8.883881 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629035 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6415418765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5993709079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2551 210. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000113 -0.000001846 -0.000001197 2 9 0.000000072 -0.000001266 -0.000000470 3 9 -0.000000024 0.000000947 -0.000000225 4 8 -0.000000119 0.000000826 0.000000248 5 7 0.000000098 -0.000000575 0.000001650 6 7 0.000000023 -0.000000170 -0.000000749 7 7 0.000000019 0.000000236 0.000002100 8 7 -0.000000002 -0.000000444 0.000002748 9 7 -0.000000075 0.000001187 0.000000342 10 6 0.000000057 0.000000085 -0.000000003 11 6 -0.000000029 -0.000000160 -0.000000964 12 6 0.000000016 -0.000000661 0.000000745 13 6 -0.000000056 0.000000267 -0.000000147 14 6 -0.000000015 0.000000550 -0.000001751 15 6 0.000000122 -0.000000662 -0.000000952 16 6 -0.000000019 -0.000000414 -0.000000242 17 6 -0.000000088 0.000001231 0.000000070 18 6 -0.000000055 -0.000000788 -0.000000819 19 6 0.000000142 -0.000000193 -0.000000277 20 6 -0.000000096 0.000001478 0.000000012 21 6 0.000000102 -0.000000960 0.000001947 22 6 0.000000155 -0.000001730 -0.000000912 23 6 -0.000000147 0.000000742 -0.000000257 24 6 0.000000027 -0.000000354 -0.000000522 25 6 -0.000000126 0.000000320 0.000002877 26 6 0.000000172 -0.000000859 -0.000000634 27 6 -0.000000055 0.000000572 -0.000000300 28 6 0.000000014 -0.000000506 -0.000000362 29 6 -0.000000090 0.000000926 0.000000091 30 6 -0.000000000 0.000000479 -0.000000150 31 6 -0.000000100 0.000000831 0.000000179 32 1 0.000000063 -0.000000720 -0.000001297 33 1 0.000000022 -0.000000773 0.000000842 34 1 0.000000123 -0.000001400 0.000000424 35 1 -0.000000073 0.000001179 -0.000001460 36 1 -0.000000054 0.000000929 -0.000001745 37 1 -0.000000033 0.000000392 -0.000002391 38 1 -0.000000039 0.000000958 0.000000966 39 1 -0.000000125 0.000001779 0.000000222 40 1 0.000000035 -0.000000757 -0.000000502 41 1 -0.000000172 0.000002184 0.000000100 42 1 0.000000096 -0.000001576 0.000001726 43 1 0.000000166 -0.000002285 -0.000001015 44 1 -0.000000049 0.000000813 0.000003325 45 1 0.000000113 -0.000001519 -0.000001028 46 1 -0.000000047 0.000000914 -0.000000013 47 1 0.000000066 -0.000000842 -0.000000588 48 1 -0.000000128 0.000001636 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000000917 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 0.000000038 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 19 79 DE= -5.91D-12 DEPred=-2.25D-11 R= 2.63D-01 Trust test= 2.63D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00155 0.00290 0.00339 0.00401 0.00601 Eigenvalues --- 0.00638 0.01031 0.01272 0.01510 0.01620 Eigenvalues --- 0.01765 0.01840 0.02016 0.02084 0.02102 Eigenvalues --- 0.02151 0.02164 0.02180 0.02200 0.02209 Eigenvalues --- 0.02211 0.02222 0.02234 0.02250 0.02273 Eigenvalues --- 0.02281 0.02287 0.02341 0.02415 0.02511 Eigenvalues --- 0.02545 0.02828 0.03121 0.03598 0.03868 Eigenvalues --- 0.04946 0.05144 0.05268 0.05585 0.05632 Eigenvalues --- 0.05708 0.05855 0.06418 0.06552 0.06935 Eigenvalues --- 0.08063 0.08156 0.08416 0.09338 0.12503 Eigenvalues --- 0.13706 0.14933 0.15207 0.15964 0.15992 Eigenvalues --- 0.15999 0.16002 0.16004 0.16016 0.16024 Eigenvalues --- 0.16041 0.16137 0.16183 0.16400 0.17377 Eigenvalues --- 0.18004 0.18687 0.20644 0.21928 0.22154 Eigenvalues --- 0.22660 0.22826 0.23097 0.23969 0.24158 Eigenvalues --- 0.24240 0.24664 0.24882 0.25004 0.25027 Eigenvalues --- 0.25192 0.25736 0.25931 0.27113 0.27616 Eigenvalues --- 0.28633 0.29621 0.30228 0.31465 0.31619 Eigenvalues --- 0.32613 0.32655 0.33682 0.34068 0.34521 Eigenvalues --- 0.34578 0.34735 0.34830 0.34958 0.35192 Eigenvalues --- 0.35462 0.35495 0.35501 0.35629 0.35690 Eigenvalues --- 0.35824 0.35888 0.36031 0.36144 0.36479 Eigenvalues --- 0.36705 0.40631 0.41552 0.42245 0.42527 Eigenvalues --- 0.43104 0.43631 0.44435 0.45756 0.46611 Eigenvalues --- 0.46736 0.47064 0.47381 0.47826 0.47894 Eigenvalues --- 0.48032 0.49838 0.50115 0.51547 0.52077 Eigenvalues --- 0.52914 0.53400 0.54801 0.55791 0.61349 Eigenvalues --- 0.62827 0.65270 1.28245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.24511690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63322 0.36678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 -0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 -0.00000 0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.11194 0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12275 0.00000 0.00000 0.00000 0.00000 2.12275 A64 2.08268 -0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.921183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716890 2.594891 2 9 0 -3.549007 -0.961848 1.776672 3 9 0 -6.994118 -0.947352 -1.385841 4 8 0 -0.814750 0.224908 -1.275992 5 7 0 -2.101886 2.015407 0.698663 6 7 0 1.550923 -1.060921 0.252292 7 7 0 -1.836197 2.723526 -0.423220 8 7 0 -3.642072 3.569141 0.631583 9 7 0 8.616237 1.014803 -1.665519 10 6 0 -1.510492 -0.227566 -0.142394 11 6 0 -0.881041 -1.589892 0.279219 12 6 0 -1.350815 0.812439 0.994227 13 6 0 -2.997672 -0.432035 -0.467444 14 6 0 -0.814505 -2.562941 -0.902282 15 6 0 0.484309 -1.420843 0.894333 16 6 0 -3.942818 -0.785163 0.493564 17 6 0 -3.470378 -0.263557 -1.768787 18 6 0 2.651572 -0.990981 1.079624 19 6 0 -5.287141 -0.963885 0.219001 20 6 0 -4.810645 -0.433431 -2.097494 21 6 0 -3.185519 2.526002 1.302931 22 6 0 2.407048 -1.309698 2.386692 23 6 0 -5.697947 -0.780526 -1.092129 24 6 0 3.945292 -0.575426 0.504100 25 6 0 -2.786451 3.642789 -0.416327 26 6 0 5.143791 -0.717411 1.213503 27 6 0 3.977991 -0.023321 -0.781834 28 6 0 6.346648 -0.308231 0.660806 29 6 0 5.176092 0.387277 -1.344867 30 6 0 6.366434 0.248001 -0.623212 31 6 0 7.610782 0.672013 -1.200486 32 1 0 -1.537716 -2.008205 1.047578 33 1 0 -0.294316 1.072315 1.085228 34 1 0 -1.710198 0.424366 1.946348 35 1 0 -0.148932 -2.172607 -1.672742 36 1 0 -1.807674 -2.710428 -1.333190 37 1 0 -0.435158 -3.531238 -0.567365 38 1 0 -0.997096 1.175192 -1.371464 39 1 0 -2.754335 0.001151 -2.537047 40 1 0 -5.985198 -1.234231 1.000789 41 1 0 -5.166158 -0.300290 -3.111868 42 1 0 -3.593456 2.113652 2.214416 43 1 0 3.090657 -1.315313 3.222505 44 1 0 -2.856906 4.391223 -1.192105 45 1 0 5.146238 -1.163019 2.202281 46 1 0 3.049880 0.079810 -1.331613 47 1 0 7.271350 -0.422629 1.214894 48 1 0 5.194697 0.816680 -2.340148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743269 4.676590 0.000000 4 O 4.605413 4.266534 6.290536 0.000000 5 N 5.066740 3.481424 6.087449 2.960045 0.000000 6 N 2.560455 5.323799 8.701385 3.096033 4.796463 7 N 5.960401 4.621172 6.403603 2.830841 1.353013 8 N 7.148905 4.674372 5.975359 4.776661 2.188781 9 N 9.351759 12.796444 15.735674 9.472021 11.021285 10 C 3.851085 2.894396 5.668722 1.404932 2.467397 11 C 2.836570 3.123275 6.368280 2.390936 3.829436 12 C 3.658216 2.931274 6.372477 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855208 14 C 3.924382 4.149433 6.405589 2.812785 5.018131 15 C 1.746808 4.154136 7.832641 3.017675 4.305172 16 C 5.227564 1.353762 3.587325 3.733146 3.357721 17 C 6.243758 3.614425 3.609843 2.744777 3.626948 18 C 2.535818 6.239704 9.955890 4.363794 5.637274 19 C 6.533468 2.333978 2.342982 4.863179 4.387722 20 C 7.389968 4.108542 2.353320 4.132245 4.599204 21 C 5.931052 3.538595 5.813700 4.191231 1.341681 22 C 1.716823 5.997309 10.136331 5.113731 5.851175 23 C 7.488393 3.588989 1.339461 4.989019 4.894469 24 C 3.983694 7.611392 11.107695 5.144634 6.581689 25 C 7.093381 5.156881 6.301889 4.038383 2.088110 26 C 4.710919 8.714451 12.415244 6.526083 7.761004 27 C 4.967474 8.005154 11.027503 4.824539 6.581275 28 C 6.084588 9.979798 13.511967 7.437812 8.762331 29 C 6.286455 9.364374 12.243239 5.993438 7.732773 30 C 6.762836 10.273225 13.435580 7.210829 8.751201 31 C 8.194577 11.665070 14.695570 8.437724 9.987361 32 H 2.779033 2.381540 6.067888 3.302794 4.077926 33 H 3.339770 3.899863 7.421091 2.562091 2.075130 34 H 3.327052 2.309025 6.395694 3.350386 2.059502 35 H 4.385489 4.992485 6.959894 2.519683 5.193943 36 H 4.792723 3.970015 5.478176 3.099253 5.152524 37 H 3.834277 4.668226 7.096924 3.841208 5.928413 38 H 5.211175 4.581479 6.361577 0.972319 2.492378 39 H 6.448616 4.490774 4.494517 2.324289 3.866877 40 H 6.940276 2.571228 2.606956 5.834925 5.072627 41 H 8.342751 5.191402 2.596015 4.751949 5.410394 42 H 5.805432 3.106815 5.822035 4.844740 2.128836 43 H 2.454236 6.804448 11.093914 6.153126 6.665281 44 H 8.042167 6.160196 6.756806 4.640648 3.128827 45 H 4.446119 8.707979 12.661334 7.039752 8.055964 46 H 4.891281 7.368297 10.096529 3.867753 5.865940 47 H 6.788082 10.848340 14.510090 8.485802 9.698869 48 H 7.106958 9.826685 12.352721 6.131564 7.994463 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967678 2.255851 0.000000 9 N 7.609552 10.663789 12.730572 0.000000 10 C 3.197268 2.982262 4.422404 10.315717 0.000000 11 C 2.488973 4.473401 5.862003 10.038164 1.558814 12 C 3.532708 2.428375 3.602885 10.317815 1.548875 13 C 4.647928 3.362818 4.199110 11.764846 1.535959 14 C 3.030570 5.405560 6.924616 10.115418 2.552607 15 C 1.295926 4.929147 6.480433 8.866423 2.545181 16 C 5.505946 4.193953 4.366860 12.869785 2.575183 17 C 5.471198 3.661115 4.525575 12.154469 2.547077 18 C 1.378694 6.016325 7.784948 6.865581 4.404419 19 C 6.838834 5.091018 4.839917 14.169352 3.864693 20 C 6.810638 4.649399 4.983373 13.511667 3.841329 21 C 6.033552 2.199837 1.321850 12.262824 3.532254 22 C 2.313115 6.493660 7.967141 7.770311 4.786899 23 C 7.377819 5.257274 5.110519 14.437723 4.329266 24 C 2.456036 6.720760 8.646490 5.390157 5.504956 25 C 6.433099 1.322148 1.354853 11.768096 4.084453 26 C 3.735054 7.952304 9.793087 4.831895 6.808663 27 C 2.834906 6.440384 8.542183 4.834452 5.529380 28 C 4.871591 8.793498 10.714915 3.509022 7.898499 29 C 4.217824 7.448468 9.580743 3.511582 6.821611 30 C 5.066451 8.570377 10.619542 2.595381 7.905904 31 C 6.468038 9.698363 11.763356 1.159612 9.226399 32 H 3.327088 4.964032 5.975631 10.936280 2.141833 33 H 2.940983 2.716489 4.200882 9.325656 2.162367 34 H 3.963687 3.304068 3.917953 10.955795 2.197212 35 H 2.798412 5.327315 7.104901 9.326726 2.824712 36 H 4.063841 5.509693 6.830692 11.074552 2.769643 37 H 3.273961 6.411377 7.882713 10.188237 3.500171 38 H 3.758881 2.000149 4.091344 9.619166 1.934403 39 H 5.238670 3.566872 4.853746 11.448885 2.708103 40 H 7.575184 5.908118 5.357139 15.012303 4.726863 41 H 7.550848 5.240318 5.595423 13.920338 4.710303 42 H 6.355508 3.227542 2.150854 12.858381 3.921045 43 H 3.355244 7.340124 8.712084 7.736553 5.803130 44 H 7.158290 2.101010 2.148986 11.969016 4.924219 45 H 4.091353 8.411473 10.104199 5.634152 7.119314 46 H 2.461076 5.629223 7.798192 5.654205 4.722893 47 H 5.835863 9.773899 11.635173 3.488797 8.888252 48 H 4.850074 7.532871 9.720891 3.493038 7.133031 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892267 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859432 4.490452 17 C 3.557830 3.644799 1.394750 3.618239 4.906227 18 C 3.671335 4.390753 5.883859 4.291002 2.217237 19 C 4.450756 4.387592 2.448620 4.880443 5.828767 20 C 4.735816 4.804306 2.438019 4.683212 6.161376 21 C 4.826924 2.529375 3.452463 6.031750 5.404830 22 C 3.915543 4.534750 6.174737 4.771412 2.436475 23 C 5.073288 5.078186 2.793414 5.202023 6.525054 24 C 4.936923 5.496830 7.012076 5.346382 3.584050 25 C 5.612069 3.472981 4.080615 6.529610 6.168961 26 C 6.158954 6.675959 8.318079 6.586640 4.723077 27 C 5.214420 5.678825 6.994695 5.425145 4.119273 28 C 7.350357 7.785756 9.413001 7.668708 5.971554 29 C 6.575387 6.946411 8.261450 6.692303 5.504193 30 C 7.531144 7.905101 9.390058 7.716551 6.299791 31 C 8.911610 9.227496 10.690910 9.029912 7.717183 32 H 1.093884 2.827333 2.628892 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175629 2.618880 34 H 2.743001 1.089171 2.866601 4.223856 3.054079 35 H 2.164646 4.179443 3.549317 1.090393 2.748821 36 H 2.171201 4.246903 2.712322 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726857 38 H 3.222408 2.419339 2.720797 3.771883 3.750706 39 H 3.737914 3.885609 2.128408 3.606932 4.928007 40 H 5.167163 5.066203 3.424111 5.667735 6.473074 41 H 5.614692 5.714457 3.422377 5.379473 7.016627 42 H 4.981809 2.865564 3.745378 6.269521 5.555488 43 H 4.951032 5.405481 7.173817 5.815560 3.496365 44 H 6.468583 4.456013 4.879423 7.253674 7.021186 45 H 6.341016 6.897356 8.601456 6.865024 4.848792 46 H 4.564518 5.031142 6.130388 4.701269 3.713347 47 H 8.288514 8.712968 10.405919 8.628118 6.867540 48 H 7.040403 7.345869 8.495953 7.042713 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623579 6.791233 0.000000 19 C 1.383666 2.782515 7.985272 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491761 4.159115 6.818406 4.215570 4.791886 22 C 6.646793 7.273688 1.367406 8.001188 8.542298 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890904 7.762437 1.475678 9.244999 9.135364 25 C 4.666031 4.190041 7.299437 5.280012 4.851726 26 C 9.115337 9.127099 2.510761 10.481132 10.494481 27 C 8.058924 7.517312 2.482092 9.366376 8.896025 28 C 10.301870 10.113303 3.780892 11.660623 11.493871 29 C 9.375977 8.681286 3.761775 10.665391 10.048628 30 C 10.420906 9.916496 4.270237 11.746651 11.294465 31 C 11.767703 11.135095 5.705980 13.078513 12.502738 32 H 2.754501 3.835477 4.311137 3.979364 4.804524 33 H 4.136648 4.474072 3.596592 5.461205 5.726624 34 H 2.925429 4.168177 4.666846 4.207789 5.167325 35 H 4.583825 3.832192 4.100559 5.607218 4.993667 36 H 3.406246 2.990235 5.353788 4.191230 3.845349 37 H 4.579320 4.618843 4.323584 5.545396 5.575176 38 H 3.999825 2.888769 4.900297 5.050714 4.202135 39 H 3.348938 1.083057 6.579397 3.865515 2.147202 40 H 2.151803 3.864852 8.640555 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398483 1.083084 42 H 3.389176 4.640278 7.065895 4.039985 5.153809 43 H 7.562932 8.310617 2.211318 8.906853 9.566121 44 H 5.551185 4.730316 8.029458 6.047680 5.283380 45 H 9.255994 9.530188 2.741043 10.622074 10.870137 46 H 7.278549 6.543912 2.668203 8.543982 7.914407 47 H 11.243189 11.149545 4.656573 12.609538 12.527834 48 H 9.700000 8.750822 4.629251 10.935657 10.086056 21 22 23 24 25 21 C 0.000000 22 C 6.867601 0.000000 23 C 4.793927 8.835902 0.000000 24 C 7.816997 2.539587 9.776608 0.000000 25 C 2.088616 7.704315 5.338467 7.997305 0.000000 26 C 8.938967 3.035941 11.084368 1.399933 9.195457 27 C 7.884235 3.763268 9.710480 1.399827 7.702703 28 C 9.965310 4.416115 12.180645 2.421252 10.009209 29 C 9.027819 4.946904 10.939486 2.420815 8.652320 30 C 10.006953 5.211783 12.117221 2.794779 9.764358 31 C 11.236747 6.623735 13.388199 4.230547 10.841719 32 H 4.831097 4.224014 4.836638 5.693118 5.969597 33 H 3.243402 3.829511 6.113357 4.585524 3.882363 34 H 2.647156 4.489164 5.156185 5.921506 4.135070 35 H 6.336594 4.874079 5.750354 4.904314 6.507988 36 H 6.022275 5.793397 4.349352 6.405505 6.493228 37 H 6.910330 4.662599 5.961438 5.391957 7.551030 38 H 3.710293 5.646823 5.099104 5.568626 3.194232 39 H 4.615867 7.252683 3.371003 7.380110 4.214263 40 H 4.697749 8.506246 2.160709 9.964706 6.002126 41 H 5.603687 9.413103 2.143075 9.806602 5.336367 42 H 1.080393 6.910503 4.872205 8.184683 3.148067 43 H 7.604660 1.079786 9.805183 2.944072 8.506719 44 H 3.132449 8.545027 5.901567 8.591543 1.080254 45 H 9.156194 2.749306 11.340008 2.161332 9.637451 46 H 7.197561 4.021163 8.793294 2.144979 6.898937 47 H 10.865002 5.081480 13.177750 3.404590 10.970318 48 H 9.296334 5.885192 11.079635 3.404221 8.682552 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140809 8.074819 7.519131 8.387943 33 H 5.726480 4.789461 6.796207 6.024948 6.925593 34 H 6.986979 6.324468 8.191586 7.632461 8.477366 35 H 6.201687 4.737577 7.149399 5.917464 7.029285 36 H 7.666853 6.403004 8.731526 7.639954 8.721950 37 H 6.497214 5.641575 7.608487 6.888061 7.781222 38 H 6.926362 5.151270 7.762811 6.223324 7.459299 39 H 8.772876 6.957412 9.651418 8.028827 9.322668 40 H 11.143014 10.193585 12.371237 11.519799 12.545804 41 H 11.188292 9.440404 12.115190 10.514617 11.810788 42 H 9.238843 8.418490 10.348183 9.620490 10.522936 43 H 2.934099 4.300155 4.263566 5.301768 5.288119 44 H 9.792662 8.146921 10.498740 8.976857 10.127187 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238646 3.322208 0.000000 34 H 9.840963 2.599027 1.779351 0.000000 35 H 8.278166 3.058740 4.261109 4.720131 0.000000 36 H 10.008288 2.496808 4.737948 4.537820 1.776506 37 H 9.099742 2.478569 4.893220 4.857086 1.774729 38 H 8.624267 4.034606 2.557307 3.475648 3.466685 39 H 10.472445 4.285698 4.507768 4.622788 3.501481 40 H 13.904317 4.514568 6.141126 4.681950 6.487705 41 H 12.955653 5.777850 6.575295 6.168819 5.545197 42 H 11.801475 4.751556 3.639200 2.544054 6.734000 43 H 6.629015 5.160644 4.661197 5.263389 5.932397 44 H 11.108784 6.907179 4.771610 5.186596 7.116740 45 H 4.584773 6.835417 5.986998 7.042443 6.638818 46 H 4.601056 5.573723 4.243799 5.789827 3.927105 47 H 2.673484 8.952189 7.713038 9.051001 8.152389 48 H 2.675298 8.048729 6.475169 8.136679 6.159191 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807581 0.000000 39 H 3.114177 4.662188 2.413472 0.000000 40 H 5.007827 6.207922 6.026115 4.947820 0.000000 41 H 4.500208 6.268642 4.752592 2.497633 4.296163 42 H 6.248702 7.041160 4.525520 5.267180 4.289713 43 H 6.833327 5.630703 6.634523 8.310804 9.344182 44 H 7.180128 8.307861 3.719398 4.592616 6.800053 45 H 7.953045 6.665687 7.481941 9.286312 11.196318 46 H 5.601899 5.076341 4.192787 5.928590 9.423346 47 H 9.703372 8.498833 8.809624 10.713123 13.283095 48 H 7.904914 7.330922 6.277355 7.993183 11.847285 41 42 43 44 45 41 H 0.000000 42 H 6.055560 0.000000 43 H 10.456077 7.579671 0.000000 44 H 5.570317 4.163438 9.350232 0.000000 45 H 11.633142 9.333755 2.299884 10.316093 0.000000 46 H 8.415288 7.800304 4.763194 7.314223 4.292755 47 H 13.169185 11.201597 4.722878 11.469454 2.457481 48 H 10.449425 9.982877 6.317871 8.883899 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413225790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991516377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2868 1258. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000161 -0.000001868 -0.000001194 2 9 0.000000117 -0.000001311 -0.000000393 3 9 -0.000000060 0.000000937 -0.000000246 4 8 -0.000000102 0.000000863 0.000000243 5 7 0.000000071 -0.000000578 0.000001626 6 7 0.000000085 -0.000000169 -0.000000798 7 7 0.000000070 0.000000505 0.000002126 8 7 0.000000032 -0.000000557 0.000002699 9 7 -0.000000020 0.000001203 0.000000303 10 6 0.000000014 0.000000105 -0.000000037 11 6 0.000000034 -0.000000225 -0.000000970 12 6 0.000000063 -0.000000750 0.000000700 13 6 0.000000004 0.000000304 -0.000000101 14 6 -0.000000045 0.000000625 -0.000001694 15 6 -0.000000076 -0.000000634 -0.000000918 16 6 -0.000000008 -0.000000343 -0.000000296 17 6 -0.000000121 0.000001220 0.000000018 18 6 0.000000150 -0.000000798 -0.000000691 19 6 -0.000000003 -0.000000192 -0.000000357 20 6 -0.000000108 0.000001447 0.000000030 21 6 -0.000000105 -0.000000923 0.000002028 22 6 0.000000106 -0.000001668 -0.000001040 23 6 -0.000000028 0.000000756 -0.000000202 24 6 -0.000000008 -0.000000358 -0.000000540 25 6 -0.000000018 0.000000218 0.000002773 26 6 0.000000064 -0.000000870 -0.000000720 27 6 0.000000002 0.000000568 -0.000000143 28 6 0.000000056 -0.000000428 -0.000000590 29 6 0.000000022 0.000000945 0.000000137 30 6 0.000000057 0.000000464 -0.000000121 31 6 -0.000000347 0.000000754 0.000000306 32 1 0.000000048 -0.000000763 -0.000001251 33 1 0.000000081 -0.000000783 0.000000848 34 1 0.000000082 -0.000001404 0.000000472 35 1 -0.000000073 0.000001164 -0.000001477 36 1 -0.000000059 0.000000929 -0.000001752 37 1 -0.000000023 0.000000387 -0.000002405 38 1 -0.000000057 0.000000965 0.000000955 39 1 -0.000000113 0.000001783 0.000000225 40 1 0.000000058 -0.000000743 -0.000000489 41 1 -0.000000152 0.000002174 0.000000126 42 1 0.000000094 -0.000001625 0.000001754 43 1 0.000000155 -0.000002291 -0.000001025 44 1 -0.000000064 0.000000814 0.000003334 45 1 0.000000126 -0.000001578 -0.000001016 46 1 -0.000000065 0.000000955 -0.000000034 47 1 0.000000039 -0.000000885 -0.000000603 48 1 -0.000000139 0.000001661 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000000920 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 0.000000061 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 19 80 DE= -5.32D-11 DEPred=-2.92D-12 R= 1.82D+01 Trust test= 1.82D+01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00166 0.00270 0.00323 0.00396 0.00618 Eigenvalues --- 0.00715 0.01029 0.01317 0.01515 0.01634 Eigenvalues --- 0.01758 0.01841 0.02020 0.02084 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02199 0.02209 Eigenvalues --- 0.02211 0.02222 0.02234 0.02250 0.02273 Eigenvalues --- 0.02281 0.02287 0.02349 0.02437 0.02508 Eigenvalues --- 0.02546 0.02849 0.03153 0.03620 0.03892 Eigenvalues --- 0.04950 0.05165 0.05290 0.05590 0.05632 Eigenvalues --- 0.05706 0.05863 0.06433 0.06632 0.06891 Eigenvalues --- 0.08159 0.08181 0.08395 0.09391 0.12562 Eigenvalues --- 0.13922 0.14964 0.15144 0.15969 0.15993 Eigenvalues --- 0.15999 0.16003 0.16004 0.16017 0.16024 Eigenvalues --- 0.16047 0.16142 0.16169 0.16371 0.17381 Eigenvalues --- 0.18108 0.19396 0.20606 0.21928 0.22159 Eigenvalues --- 0.22719 0.22901 0.23056 0.23976 0.24187 Eigenvalues --- 0.24264 0.24650 0.24837 0.25009 0.25063 Eigenvalues --- 0.25244 0.25751 0.25940 0.27098 0.27775 Eigenvalues --- 0.28689 0.29749 0.30104 0.31426 0.31628 Eigenvalues --- 0.32568 0.32800 0.33637 0.34129 0.34522 Eigenvalues --- 0.34584 0.34746 0.34833 0.34957 0.35211 Eigenvalues --- 0.35474 0.35495 0.35497 0.35631 0.35683 Eigenvalues --- 0.35765 0.35889 0.36022 0.36154 0.36412 Eigenvalues --- 0.36944 0.40720 0.41671 0.42254 0.42553 Eigenvalues --- 0.43078 0.43628 0.44551 0.45832 0.46562 Eigenvalues --- 0.46694 0.47112 0.47428 0.47830 0.47927 Eigenvalues --- 0.48072 0.49894 0.50343 0.51390 0.52125 Eigenvalues --- 0.52768 0.53478 0.54931 0.55945 0.61631 Eigenvalues --- 0.62872 0.65318 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.79850447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65568695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A14 1.92251 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 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-0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.185134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752266 -1.716888 2.594900 2 9 0 -3.549012 -0.961832 1.776677 3 9 0 -6.994109 -0.947357 -1.385853 4 8 0 -0.814744 0.224913 -1.275982 5 7 0 -2.101889 2.015413 0.698665 6 7 0 1.550924 -1.060915 0.252300 7 7 0 -1.836185 2.723539 -0.423209 8 7 0 -3.642106 3.569116 0.631547 9 7 0 8.616234 1.014798 -1.665531 10 6 0 -1.510489 -0.227559 -0.142385 11 6 0 -0.881041 -1.589885 0.279233 12 6 0 -1.350815 0.812448 0.994234 13 6 0 -2.997668 -0.432030 -0.467440 14 6 0 -0.814509 -2.562939 -0.902264 15 6 0 0.484311 -1.420836 0.894343 16 6 0 -3.942817 -0.785154 0.493565 17 6 0 -3.470368 -0.263560 -1.768786 18 6 0 2.651576 -0.990980 1.079628 19 6 0 -5.287139 -0.963879 0.218998 20 6 0 -4.810633 -0.433437 -2.097497 21 6 0 -3.185550 2.525984 1.302905 22 6 0 2.407056 -1.309700 2.386695 23 6 0 -5.697940 -0.780528 -1.092135 24 6 0 3.945294 -0.575426 0.504100 25 6 0 -2.786458 3.642783 -0.416340 26 6 0 5.143800 -0.717448 1.213485 27 6 0 3.977985 -0.023286 -0.781819 28 6 0 6.346656 -0.308269 0.660784 29 6 0 5.176084 0.387312 -1.344855 30 6 0 6.366433 0.247999 -0.623218 31 6 0 7.610780 0.672009 -1.200496 32 1 0 -1.537715 -2.008193 1.047594 33 1 0 -0.294317 1.072326 1.085236 34 1 0 -1.710199 0.424376 1.946356 35 1 0 -0.148940 -2.172607 -1.672729 36 1 0 -1.807679 -2.710430 -1.333167 37 1 0 -0.435157 -3.531234 -0.567345 38 1 0 -0.997085 1.175197 -1.371454 39 1 0 -2.754323 0.001145 -2.537045 40 1 0 -5.985199 -1.234221 1.000784 41 1 0 -5.166142 -0.300303 -3.111874 42 1 0 -3.593502 2.113623 2.214378 43 1 0 3.090668 -1.315318 3.222506 44 1 0 -2.856907 4.391218 -1.192117 45 1 0 5.146253 -1.163087 2.202249 46 1 0 3.049869 0.079872 -1.331584 47 1 0 7.271363 -0.422696 1.214857 48 1 0 5.194684 0.816742 -2.340124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443038 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605414 4.266533 6.290535 0.000000 5 N 5.066753 3.481416 6.087449 2.960044 0.000000 6 N 2.560455 5.323803 8.701380 3.096027 4.796465 7 N 5.960408 4.621172 6.403619 2.830847 1.353013 8 N 7.148923 4.674342 5.975312 4.776645 2.188781 9 N 9.351758 12.796447 15.735663 9.472013 11.021289 10 C 3.851090 2.894396 5.668721 1.404931 2.467396 11 C 2.836571 3.123277 6.368277 2.390937 3.829435 12 C 3.658227 2.931271 6.372479 2.405504 1.448654 13 C 5.009071 2.370808 4.132866 2.418774 2.855205 14 C 3.924378 4.149430 6.405577 2.812789 5.018130 15 C 1.746809 4.154142 7.832640 3.017672 4.305175 16 C 5.227575 1.353762 3.587325 3.733145 3.357716 17 C 6.243761 3.614425 3.609843 2.744776 3.626950 18 C 2.535818 6.239712 9.955889 4.363790 5.637283 19 C 6.533479 2.333978 2.342982 4.863179 4.387719 20 C 7.389972 4.108542 2.353320 4.132244 4.599205 21 C 5.931072 3.538563 5.813660 4.191218 1.341682 22 C 1.716823 5.997322 10.136336 5.113730 5.851189 23 C 7.488401 3.588989 1.339461 4.989019 4.894469 24 C 3.983693 7.611398 11.107691 5.144628 6.581697 25 C 7.093392 5.156868 6.301878 4.038376 2.088110 26 C 4.710919 8.714464 12.415242 6.526081 7.761029 27 C 4.967473 8.005151 11.027493 4.824526 6.581261 28 C 6.084588 9.979809 13.511963 7.437808 8.762353 29 C 6.286454 9.364371 12.243227 5.993425 7.732761 30 C 6.762835 10.273229 13.435571 7.210821 8.751206 31 C 8.194576 11.665074 14.695560 8.437716 9.987366 32 H 2.779034 2.381543 6.067888 3.302795 4.077922 33 H 3.339782 3.899863 7.421092 2.562089 2.075130 34 H 3.327064 2.309025 6.395700 3.350386 2.059503 35 H 4.385489 4.992481 6.959876 2.519684 5.193942 36 H 4.792719 3.970008 5.478162 3.099263 5.152524 37 H 3.834269 4.668228 7.096916 3.841210 5.928412 38 H 5.211176 4.581479 6.361583 0.972319 2.492378 39 H 6.448617 4.490774 4.494517 2.324289 3.866881 40 H 6.940289 2.571228 2.606957 5.834924 5.072622 41 H 8.342753 5.191402 2.596015 4.751948 5.410397 42 H 5.805455 3.106764 5.821974 4.844722 2.128835 43 H 2.454236 6.804464 11.093921 6.153125 6.665298 44 H 8.042176 6.160186 6.756801 4.640642 3.128827 45 H 4.446121 8.707998 12.661334 7.039752 8.056003 46 H 4.891278 7.368287 10.096516 3.867734 5.865905 47 H 6.788083 10.848355 14.510087 8.485800 9.698901 48 H 7.106956 9.826677 12.352706 6.131548 7.994437 6 7 8 9 10 6 N 0.000000 7 N 5.123564 0.000000 8 N 6.967680 2.255851 0.000000 9 N 7.609552 10.663781 12.730593 0.000000 10 C 3.197266 2.982268 4.422386 10.315714 0.000000 11 C 2.488972 4.473405 5.861987 10.038163 1.558814 12 C 3.532711 2.428374 3.602884 10.317818 1.548875 13 C 4.647925 3.362829 4.199076 11.764840 1.535959 14 C 3.030571 5.405568 6.924592 10.115418 2.552607 15 C 1.295926 4.929148 6.480432 8.866422 2.545181 16 C 5.505946 4.193961 4.366822 12.869782 2.575182 17 C 5.471191 3.661132 4.525538 12.154456 2.547076 18 C 1.378694 6.016325 7.784965 6.865580 4.404420 19 C 6.838833 5.091028 4.839873 14.169348 3.864693 20 C 6.810630 4.649418 4.983329 13.511653 3.841328 21 C 6.033556 2.199838 1.321850 12.262846 3.532236 22 C 2.313115 6.493664 7.967167 7.770311 4.786903 23 C 7.377814 5.257290 5.110473 14.437713 4.329266 24 C 2.456036 6.720757 8.646509 5.390157 5.504955 25 C 6.433097 1.322148 1.354853 11.768100 4.084446 26 C 3.735051 7.952317 9.793131 4.831895 6.808666 27 C 2.834908 6.440358 8.542174 4.834452 5.529372 28 C 4.871589 8.793508 10.714958 3.509022 7.898501 29 C 4.217826 7.448443 9.580737 3.511581 6.821603 30 C 5.066451 8.570370 10.619563 2.595381 7.905901 31 C 6.468037 9.698355 11.763377 1.159612 9.226395 32 H 3.327089 4.964034 5.975611 10.936280 2.141833 33 H 2.940989 2.716481 4.200890 9.325661 2.162367 34 H 3.963690 3.304068 3.917955 10.955800 2.197213 35 H 2.798415 5.327321 7.104877 9.326729 2.824709 36 H 4.063843 5.509706 6.830661 11.074555 2.769645 37 H 3.273959 6.411384 7.882692 10.188234 3.500171 38 H 3.758872 2.000155 4.091332 9.619154 1.934404 39 H 5.238660 3.566891 4.853715 11.448869 2.708103 40 H 7.575184 5.908125 5.357095 15.012301 4.726863 41 H 7.550839 5.240339 5.595381 13.920319 4.710303 42 H 6.355514 3.227542 2.150855 12.858413 3.921021 43 H 3.355244 7.340129 8.712118 7.736551 5.803134 44 H 7.158287 2.101011 2.148986 11.969014 4.924214 45 H 4.091348 8.411500 10.104261 5.634153 7.119321 46 H 2.461081 5.629178 7.798155 5.654205 4.722878 47 H 5.835860 9.773919 11.635231 3.488797 8.888257 48 H 4.850077 7.532831 9.720866 3.493037 7.133019 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525521 2.529296 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173012 3.085689 1.393390 3.859426 4.490455 17 C 3.557827 3.644801 1.394750 3.618230 4.906224 18 C 3.671334 4.390761 5.883859 4.291001 2.217237 19 C 4.450755 4.387593 2.448620 4.880435 5.828769 20 C 4.735812 4.804308 2.438019 4.683201 6.161372 21 C 4.826909 2.529374 3.452430 6.031728 5.404831 22 C 3.915543 4.534761 6.174741 4.771408 2.436475 23 C 5.073286 5.078188 2.793414 5.202013 6.525053 24 C 4.936922 5.496836 7.012073 5.346381 3.584049 25 C 5.612063 3.472979 4.080603 6.529601 6.168960 26 C 6.158951 6.675978 8.318081 6.586628 4.723075 27 C 5.214422 5.678814 6.994686 5.425158 4.119274 28 C 7.350355 7.785773 9.413001 7.668698 5.971552 29 C 6.575388 6.946402 8.261441 6.692314 5.504193 30 C 7.531143 7.905105 9.390053 7.716551 6.299791 31 C 8.911609 9.227500 10.690904 9.029912 7.717182 32 H 1.093884 2.827330 2.628893 2.152375 2.111176 33 H 2.842755 1.091791 3.461502 4.175632 2.618886 34 H 2.743001 1.089171 2.866604 4.223855 3.054082 35 H 2.164646 4.179444 3.549307 1.090393 2.748823 36 H 2.171201 4.246904 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726854 38 H 3.222408 2.419337 2.720800 3.771887 3.750702 39 H 3.737912 3.885612 2.128409 3.606926 4.928003 40 H 5.167163 5.066203 3.424111 5.667727 6.473077 41 H 5.614688 5.714460 3.422377 5.379462 7.016623 42 H 4.981787 2.865563 3.745332 6.269489 5.555489 43 H 4.951032 5.405493 7.173823 5.815556 3.496365 44 H 6.468579 4.456012 4.879415 7.253668 7.021185 45 H 6.341010 6.897386 8.601460 6.865003 4.848788 46 H 4.564523 5.031115 6.130374 4.701296 3.713349 47 H 8.288510 8.712991 10.405921 8.628103 6.867538 48 H 7.040406 7.345851 8.495940 7.042732 6.136460 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791229 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390403 8.129548 2.423753 0.000000 21 C 3.491722 4.159082 6.818426 4.215528 4.791849 22 C 6.646802 7.273688 1.367406 8.001196 8.542298 23 C 2.365358 2.384783 8.629904 1.386162 1.385113 24 C 7.890906 7.762430 1.475678 9.244999 9.135357 25 C 4.666018 4.190031 7.299445 5.279999 4.851716 26 C 9.115343 9.127093 2.510761 10.481137 10.494475 27 C 8.058918 7.517300 2.482091 9.366369 8.896013 28 C 10.301875 10.113296 3.780892 11.660625 11.493863 29 C 9.375971 8.681272 3.761775 10.665383 10.048613 30 C 10.420905 9.916485 4.270237 11.746648 11.294454 31 C 11.767700 11.135083 5.705980 13.078510 12.502725 32 H 2.754503 3.835477 4.311137 3.979365 4.804524 33 H 4.136649 4.474073 3.596603 5.461206 5.726624 34 H 2.925432 4.168181 4.666854 4.207793 5.167329 35 H 4.583815 3.832176 4.100560 5.607206 4.993649 36 H 3.406237 2.990230 5.353787 4.191218 3.845339 37 H 4.579319 4.618837 4.323578 5.545393 5.575169 38 H 3.999827 2.888775 4.900291 5.050718 4.202142 39 H 3.348938 1.083057 6.579390 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163535 8.897327 3.398482 1.083084 42 H 3.389119 4.640232 7.065919 4.039921 5.153755 43 H 7.562943 8.310619 2.211317 8.906864 9.566124 44 H 5.551176 4.730311 8.029462 6.047672 5.283376 45 H 9.256005 9.530184 2.741042 10.622082 10.870133 46 H 7.278537 6.543896 2.668202 8.543970 7.914393 47 H 11.243197 11.149539 4.656572 12.609544 12.527827 48 H 9.699989 8.750806 4.629251 10.935645 10.086039 21 22 23 24 25 21 C 0.000000 22 C 6.867628 0.000000 23 C 4.793886 8.835906 0.000000 24 C 7.817018 2.539587 9.776604 0.000000 25 C 2.088616 7.704329 5.338455 7.997311 0.000000 26 C 8.939011 3.035944 11.084366 1.399933 9.195485 27 C 7.884230 3.763265 9.710470 1.399827 7.702683 28 C 9.965352 4.416116 12.180642 2.421252 10.009234 29 C 9.027817 4.946902 10.939475 2.420815 8.652301 30 C 10.006975 5.211782 12.117213 2.794779 9.764363 31 C 11.236769 6.623734 13.388190 4.230547 10.841723 32 H 4.831077 4.224015 4.836638 5.693119 5.969589 33 H 3.243413 3.829525 6.113358 4.585533 3.882363 34 H 2.647158 4.489177 5.156190 5.921513 4.135070 35 H 6.336574 4.874079 5.750337 4.904317 6.507978 36 H 6.022246 5.793394 4.349339 6.405505 6.493220 37 H 6.910310 4.662589 5.961432 5.391952 7.551022 38 H 3.710283 5.646820 5.099109 5.568617 3.194226 39 H 4.615841 7.252680 3.371003 7.380099 4.214256 40 H 4.697708 8.506256 2.160709 9.964708 6.002112 41 H 5.603652 9.413101 2.143075 9.806591 5.336359 42 H 1.080393 6.910538 4.872144 8.184711 3.148067 43 H 7.604695 1.079786 9.805190 2.944071 8.506737 44 H 3.132450 8.545038 5.901561 8.591545 1.080254 45 H 9.156254 2.749312 11.340010 2.161332 9.637494 46 H 7.197530 4.021159 8.793280 2.144979 6.898893 47 H 10.865058 5.081482 13.177749 3.404590 10.970355 48 H 9.296315 5.885189 11.079621 3.404220 8.682516 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454244 2.455532 1.435769 32 H 6.807069 6.140811 8.074817 7.519133 8.387943 33 H 5.726505 4.789449 6.796228 6.024938 6.925599 34 H 6.987000 6.324458 8.191604 7.632453 8.477370 35 H 6.201678 4.737595 7.149391 5.917480 7.029288 36 H 7.666842 6.403018 8.731517 7.639967 8.721952 37 H 6.497192 5.641589 7.608469 6.888074 7.781219 38 H 6.926361 5.151247 7.762808 6.223302 7.459287 39 H 8.772867 6.957398 9.651407 8.028811 9.322653 40 H 11.143021 10.193580 12.371242 11.519794 12.545804 41 H 11.188281 9.440389 12.115177 10.514600 11.810772 42 H 9.238896 8.418491 10.348234 9.620496 10.522966 43 H 2.934104 4.300150 4.263569 5.301763 5.288117 44 H 9.792686 8.146897 10.498761 8.976834 10.127187 45 H 1.084553 3.401273 2.132556 3.871250 3.385745 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238651 3.322206 0.000000 34 H 9.840968 2.599022 1.779351 0.000000 35 H 8.278170 3.058740 4.261114 4.720131 0.000000 36 H 10.008290 2.496806 4.737951 4.537818 1.776506 37 H 9.099739 2.478571 4.893223 4.857085 1.774729 38 H 8.624254 4.034606 2.557301 3.475648 3.466686 39 H 10.472430 4.285699 4.507768 4.622792 3.501466 40 H 13.904316 4.514570 6.141127 4.681953 6.487694 41 H 12.955635 5.777849 6.575296 6.168824 5.545176 42 H 11.801506 4.751527 3.639215 2.544056 6.733972 43 H 6.629013 5.160645 4.661212 5.263404 5.932397 44 H 11.108783 6.907173 4.771608 5.186597 7.116732 45 H 4.584773 6.835412 5.987035 7.042474 6.638799 46 H 4.601056 5.573727 4.243767 5.789803 3.927139 47 H 2.673483 8.952186 7.713067 9.051026 8.152376 48 H 2.675298 8.048732 6.475148 8.136662 6.159216 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807582 0.000000 39 H 3.114177 4.662183 2.413480 0.000000 40 H 5.007814 6.207920 6.026118 4.947821 0.000000 41 H 4.500199 6.268633 4.752599 2.497633 4.296163 42 H 6.248658 7.041131 4.525507 5.267144 4.289649 43 H 6.833323 5.630693 6.634520 8.310802 9.344196 44 H 7.180124 8.307855 3.719394 4.592613 6.800044 45 H 7.953025 6.665651 7.481946 9.286304 11.196330 46 H 5.601925 5.076373 4.192751 5.928573 9.423335 47 H 9.703358 8.498806 8.809625 10.713113 13.283104 48 H 7.904935 7.330945 6.277325 7.993165 11.847274 41 42 43 44 45 41 H 0.000000 42 H 6.055509 0.000000 43 H 10.456077 7.579716 0.000000 44 H 5.570314 4.163439 9.350246 0.000000 45 H 11.633133 9.333825 2.299897 10.316133 0.000000 46 H 8.415272 7.800280 4.763187 7.314175 4.292755 47 H 13.169172 11.201663 4.722884 11.469488 2.457481 48 H 10.449406 9.982865 6.317864 8.883857 4.955323 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482008 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629035 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6420800081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5999089707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3434 3278. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2432 938. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000016 -0.000001834 -0.000001330 2 9 -0.000000005 -0.000001251 -0.000000561 3 9 -0.000000114 0.000000944 -0.000000233 4 8 -0.000000013 0.000000843 0.000000199 5 7 -0.000000199 -0.000000544 0.000001538 6 7 0.000000027 -0.000000195 -0.000000644 7 7 0.000000128 0.000000073 0.000001998 8 7 0.000000097 -0.000000302 0.000002856 9 7 -0.000000095 0.000001197 0.000000365 10 6 0.000000067 0.000000033 0.000000203 11 6 -0.000000115 -0.000000011 -0.000000917 12 6 0.000000130 -0.000000616 0.000000657 13 6 -0.000000132 0.000000290 -0.000000305 14 6 0.000000025 0.000000445 -0.000001893 15 6 0.000000251 -0.000000686 -0.000000892 16 6 -0.000000002 -0.000000497 0.000000012 17 6 -0.000000121 0.000001283 0.000000074 18 6 -0.000000250 -0.000000756 -0.000000995 19 6 0.000000109 -0.000000168 -0.000000330 20 6 -0.000000199 0.000001456 0.000000029 21 6 0.000000355 -0.000001104 0.000001975 22 6 0.000000272 -0.000001760 -0.000000769 23 6 0.000000052 0.000000786 -0.000000294 24 6 0.000000097 -0.000000389 -0.000000502 25 6 -0.000000274 0.000000284 0.000002988 26 6 0.000000282 -0.000000812 -0.000000634 27 6 -0.000000085 0.000000609 -0.000000430 28 6 -0.000000112 -0.000000580 -0.000000238 29 6 -0.000000053 0.000000890 0.000000165 30 6 0.000000052 0.000000561 -0.000000261 31 6 -0.000000135 0.000000799 0.000000161 32 1 0.000000133 -0.000000755 -0.000001296 33 1 -0.000000005 -0.000000778 0.000000891 34 1 0.000000079 -0.000001422 0.000000403 35 1 -0.000000079 0.000001175 -0.000001436 36 1 -0.000000031 0.000000933 -0.000001735 37 1 -0.000000051 0.000000409 -0.000002382 38 1 -0.000000094 0.000000970 0.000000989 39 1 -0.000000074 0.000001778 0.000000245 40 1 0.000000052 -0.000000762 -0.000000485 41 1 -0.000000169 0.000002178 0.000000102 42 1 0.000000031 -0.000001480 0.000001692 43 1 0.000000201 -0.000002255 -0.000001007 44 1 -0.000000039 0.000000824 0.000003290 45 1 0.000000099 -0.000001522 -0.000001019 46 1 -0.000000015 0.000000907 -0.000000002 47 1 0.000000079 -0.000000834 -0.000000575 48 1 -0.000000143 0.000001646 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000922 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 0.000000078 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 19 81 DE= 5.50D-11 DEPred=-2.19D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00184 0.00298 0.00338 0.00382 0.00606 Eigenvalues --- 0.00658 0.01028 0.01277 0.01512 0.01623 Eigenvalues --- 0.01756 0.01840 0.02019 0.02084 0.02102 Eigenvalues --- 0.02151 0.02165 0.02181 0.02200 0.02208 Eigenvalues --- 0.02211 0.02222 0.02234 0.02249 0.02273 Eigenvalues --- 0.02281 0.02287 0.02349 0.02423 0.02509 Eigenvalues --- 0.02543 0.02837 0.03141 0.03610 0.03881 Eigenvalues --- 0.04961 0.05153 0.05306 0.05585 0.05632 Eigenvalues --- 0.05708 0.05858 0.06417 0.06549 0.06907 Eigenvalues --- 0.08153 0.08172 0.08384 0.09373 0.12491 Eigenvalues --- 0.13867 0.15136 0.15208 0.15964 0.15992 Eigenvalues --- 0.15999 0.16002 0.16004 0.16019 0.16028 Eigenvalues --- 0.16050 0.16129 0.16169 0.16385 0.17402 Eigenvalues --- 0.18029 0.19162 0.20681 0.21961 0.22185 Eigenvalues --- 0.22702 0.22832 0.23112 0.23967 0.24181 Eigenvalues --- 0.24237 0.24664 0.24886 0.25024 0.25076 Eigenvalues --- 0.25238 0.25795 0.25935 0.27146 0.27716 Eigenvalues --- 0.28858 0.29854 0.30180 0.31491 0.31635 Eigenvalues --- 0.32614 0.32717 0.33672 0.34101 0.34521 Eigenvalues --- 0.34585 0.34762 0.34833 0.34951 0.35221 Eigenvalues --- 0.35466 0.35495 0.35503 0.35632 0.35688 Eigenvalues --- 0.35784 0.35887 0.36030 0.36174 0.36426 Eigenvalues --- 0.36813 0.40732 0.41667 0.42233 0.42586 Eigenvalues --- 0.43108 0.43677 0.44522 0.45889 0.46581 Eigenvalues --- 0.46726 0.47105 0.47430 0.47820 0.47901 Eigenvalues --- 0.48093 0.49868 0.50328 0.51281 0.52057 Eigenvalues --- 0.52827 0.53409 0.54796 0.55941 0.61662 Eigenvalues --- 0.62882 0.65241 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.94036412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41379 0.58621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 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0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 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0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12275 -0.00000 0.00000 0.00000 0.00000 2.12275 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 -0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A77 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 -0.00000 0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12238 -0.00000 0.00000 0.00000 0.00000 3.12238 D5 -2.83085 0.00000 -0.00000 0.00001 0.00001 -2.83085 D6 -0.74549 -0.00000 -0.00000 0.00001 0.00001 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3.13410 -0.00000 0.00000 -0.00000 0.00000 3.13410 D26 0.01536 0.00000 -0.00000 0.00000 -0.00000 0.01536 D27 -3.13120 -0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 -0.00000 -0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D30 -0.90578 -0.00000 0.00000 -0.00001 -0.00000 -0.90578 D31 1.26151 0.00000 0.00000 -0.00001 -0.00000 1.26151 D32 -2.97533 -0.00000 0.00000 -0.00001 -0.00000 -2.97533 D33 -2.97621 0.00000 0.00000 -0.00001 -0.00000 -2.97622 D34 -0.80892 0.00000 0.00000 -0.00001 -0.00000 -0.80893 D35 1.23742 0.00000 0.00000 -0.00001 -0.00000 1.23742 D36 1.19003 -0.00000 0.00000 -0.00001 -0.00000 1.19003 D37 -2.92586 0.00000 0.00000 -0.00001 -0.00000 -2.92587 D38 -0.87952 -0.00000 0.00000 -0.00001 -0.00000 -0.87952 D39 1.23619 -0.00000 -0.00000 -0.00000 -0.00001 1.23619 D40 -0.84765 -0.00000 -0.00000 -0.00000 -0.00001 -0.84766 D41 -2.95396 0.00000 -0.00000 -0.00000 -0.00001 -2.95396 D42 -2.99277 -0.00000 -0.00000 -0.00000 -0.00001 -2.99277 D43 1.20657 -0.00000 -0.00000 -0.00000 -0.00001 1.20657 D44 -0.89973 -0.00000 -0.00000 -0.00000 -0.00001 -0.89974 D45 -0.88383 -0.00000 -0.00000 -0.00000 -0.00001 -0.88384 D46 -2.96768 0.00000 -0.00000 -0.00000 -0.00001 -2.96768 D47 1.20920 0.00000 -0.00000 -0.00000 -0.00001 1.20920 D48 -3.05981 -0.00000 -0.00000 -0.00001 -0.00001 -3.05982 D49 0.07818 -0.00000 -0.00000 -0.00001 -0.00001 0.07817 D50 1.16153 -0.00000 -0.00000 -0.00001 -0.00001 1.16152 D51 -1.98366 -0.00000 -0.00000 -0.00001 -0.00001 -1.98367 D52 -0.95683 0.00000 -0.00000 -0.00001 -0.00001 -0.95684 D53 2.18116 -0.00000 -0.00000 -0.00001 -0.00001 2.18115 D54 1.11781 -0.00000 0.00000 0.00000 0.00000 1.11782 D55 -0.98361 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07332 -0.00000 0.00000 0.00000 0.00000 -3.07331 D57 -1.06847 0.00000 0.00000 0.00000 0.00000 -1.06846 D58 3.11329 0.00000 0.00000 0.00000 0.00000 3.11329 D59 1.02358 0.00000 0.00000 0.00000 0.00000 1.02359 D60 -3.12315 0.00000 0.00000 0.00000 0.00000 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-0.00157 D79 0.00308 -0.00000 -0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13673 D81 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00401 D86 -3.12286 0.00000 -0.00000 -0.00000 -0.00000 -3.12286 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 0.00000 0.00000 0.00373 D89 -2.93231 -0.00000 -0.00002 -0.00000 -0.00002 -2.93233 D90 0.21110 -0.00000 -0.00002 -0.00001 -0.00002 0.21108 D91 0.22481 -0.00000 -0.00002 -0.00001 -0.00002 0.22479 D92 -2.91497 -0.00000 -0.00002 -0.00001 -0.00002 -2.91499 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D98 -0.00264 0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 -0.00000 0.00000 0.00000 3.13928 D101 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02599 D103 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11741 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 -0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.777895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752264 -1.716869 2.594902 2 9 0 -3.549015 -0.961867 1.776668 3 9 0 -6.994109 -0.947359 -1.385864 4 8 0 -0.814746 0.224920 -1.275974 5 7 0 -2.101899 2.015409 0.698675 6 7 0 1.550926 -1.060916 0.252298 7 7 0 -1.836187 2.723540 -0.423195 8 7 0 -3.642102 3.569126 0.631566 9 7 0 8.616240 1.014773 -1.665544 10 6 0 -1.510493 -0.227560 -0.142382 11 6 0 -0.881039 -1.589885 0.279231 12 6 0 -1.350827 0.812442 0.994243 13 6 0 -2.997670 -0.432034 -0.467441 14 6 0 -0.814502 -2.562933 -0.902271 15 6 0 0.484313 -1.420833 0.894342 16 6 0 -3.942819 -0.785173 0.493558 17 6 0 -3.470369 -0.263546 -1.768785 18 6 0 2.651576 -0.990972 1.079627 19 6 0 -5.287140 -0.963898 0.218987 20 6 0 -4.810634 -0.433423 -2.097501 21 6 0 -3.185555 2.525986 1.302918 22 6 0 2.407054 -1.309681 2.386697 23 6 0 -5.697940 -0.780530 -1.092143 24 6 0 3.945296 -0.575424 0.504097 25 6 0 -2.786453 3.642792 -0.416320 26 6 0 5.143797 -0.717415 1.213496 27 6 0 3.977992 -0.023321 -0.781837 28 6 0 6.346654 -0.308242 0.660793 29 6 0 5.176093 0.387268 -1.344876 30 6 0 6.366438 0.247987 -0.623225 31 6 0 7.610785 0.671990 -1.200506 32 1 0 -1.537711 -2.008199 1.047590 33 1 0 -0.294330 1.072321 1.085255 34 1 0 -1.710219 0.424365 1.946360 35 1 0 -0.148931 -2.172597 -1.672732 36 1 0 -1.807671 -2.710424 -1.333177 37 1 0 -0.435151 -3.531230 -0.567354 38 1 0 -0.997085 1.175205 -1.371440 39 1 0 -2.754324 0.001171 -2.537040 40 1 0 -5.985200 -1.234254 1.000769 41 1 0 -5.166143 -0.300275 -3.111875 42 1 0 -3.593512 2.113624 2.214388 43 1 0 3.090664 -1.315291 3.222509 44 1 0 -2.856895 4.391232 -1.192093 45 1 0 5.146246 -1.163022 2.202275 46 1 0 3.049880 0.079813 -1.331613 47 1 0 7.271357 -0.422645 1.214878 48 1 0 5.194697 0.816670 -2.340158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443032 0.000000 3 F 8.743279 4.676590 0.000000 4 O 4.605404 4.266534 6.290536 0.000000 5 N 5.066736 3.481434 6.087447 2.960042 0.000000 6 N 2.560455 5.323806 8.701384 3.096028 4.796473 7 N 5.960388 4.621190 6.403623 2.830844 1.353013 8 N 7.148907 4.674378 5.975334 4.776647 2.188781 9 N 9.351759 12.796459 15.735666 9.472018 11.021312 10 C 3.851082 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368281 2.390936 3.829435 12 C 3.658212 2.931277 6.372475 2.405505 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855207 14 C 3.924385 4.149420 6.405582 2.812789 5.018130 15 C 1.746808 4.154140 7.832643 3.017669 4.305175 16 C 5.227571 1.353762 3.587325 3.733146 3.357726 17 C 6.243760 3.614426 3.609843 2.744777 3.626942 18 C 2.535818 6.239715 9.955892 4.363787 5.637284 19 C 6.533478 2.333978 2.342982 4.863179 4.387725 20 C 7.389974 4.108542 2.353320 4.132245 4.599198 21 C 5.931058 3.538595 5.813670 4.191220 1.341681 22 C 1.716823 5.997321 10.136338 5.113722 5.851179 23 C 7.488402 3.588989 1.339461 4.989019 4.894468 24 C 3.983694 7.611404 11.107694 5.144628 6.581705 25 C 7.093373 5.156896 6.301894 4.038376 2.088110 26 C 4.710919 8.714465 12.415245 6.526078 7.761023 27 C 4.967474 8.005164 11.027497 4.824535 6.581293 28 C 6.084588 9.979813 13.511966 7.437807 8.762353 29 C 6.286455 9.364386 12.243232 5.993435 7.732795 30 C 6.762836 10.273239 13.435575 7.210826 8.751224 31 C 8.194577 11.665084 14.695563 8.437721 9.987387 32 H 2.779034 2.381535 6.067895 3.302795 4.077925 33 H 3.339756 3.899864 7.421090 2.562094 2.075130 34 H 3.327057 2.309027 6.395689 3.350386 2.059503 35 H 4.385492 4.992474 6.959882 2.519686 5.193943 36 H 4.792726 3.969996 5.478166 3.099261 5.152522 37 H 3.834282 4.668213 7.096920 3.841210 5.928413 38 H 5.211160 4.581485 6.361586 0.972319 2.492375 39 H 6.448616 4.490774 4.494517 2.324288 3.866867 40 H 6.940288 2.571228 2.606957 5.834925 5.072632 41 H 8.342756 5.191402 2.596015 4.751949 5.410386 42 H 5.805448 3.106802 5.821984 4.844726 2.128836 43 H 2.454236 6.804462 11.093923 6.153116 6.665284 44 H 8.042155 6.160214 6.756821 4.640643 3.128827 45 H 4.446120 8.707994 12.661337 7.039746 8.055981 46 H 4.891281 7.368305 10.096521 3.867750 5.865955 47 H 6.788083 10.848356 14.510090 8.485797 9.698892 48 H 7.106958 9.826696 12.352711 6.131563 7.994485 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967687 2.255851 0.000000 9 N 7.609551 10.663797 12.730608 0.000000 10 C 3.197270 2.982268 4.422394 10.315722 0.000000 11 C 2.488973 4.473404 5.861996 10.038162 1.558814 12 C 3.532722 2.428374 3.602884 10.317841 1.548875 13 C 4.647929 3.362833 4.199093 11.764846 1.535959 14 C 3.030566 5.405567 6.924603 10.115407 2.552607 15 C 1.295926 4.929143 6.480434 8.866422 2.545181 16 C 5.505949 4.193972 4.366852 12.869790 2.575183 17 C 5.471196 3.661127 4.525544 12.154460 2.547077 18 C 1.378694 6.016319 7.784962 6.865581 4.404420 19 C 6.838836 5.091039 4.839905 14.169354 3.864693 20 C 6.810635 4.649414 4.983339 13.511655 3.841329 21 C 6.033566 2.199837 1.321850 12.262867 3.532243 22 C 2.313115 6.493648 7.967152 7.770311 4.786898 23 C 7.377818 5.257293 5.110494 14.437717 4.329266 24 C 2.456036 6.720758 8.646510 5.390157 5.504959 25 C 6.433100 1.322148 1.354853 11.768112 4.084451 26 C 3.735053 7.952302 9.793114 4.831895 6.808666 27 C 2.834906 6.440385 8.542202 4.834451 5.529384 28 C 4.871591 8.793499 10.714946 3.509022 7.898503 29 C 4.217824 7.448473 9.580767 3.511581 6.821615 30 C 5.066451 8.570381 10.619573 2.595381 7.905908 31 C 6.468037 9.698369 11.763390 1.159612 9.226404 32 H 3.327088 4.964036 5.975624 10.936279 2.141834 33 H 2.941001 2.716481 4.200886 9.325689 2.162367 34 H 3.963707 3.304068 3.917955 10.955829 2.197212 35 H 2.798408 5.327320 7.104886 9.326715 2.824711 36 H 4.063838 5.509705 6.830673 11.074542 2.769643 37 H 3.273954 6.411383 7.882702 10.188221 3.500171 38 H 3.758873 2.000151 4.091332 9.619161 1.934404 39 H 5.238665 3.566877 4.853711 11.448870 2.708103 40 H 7.575187 5.908140 5.357133 15.012309 4.726863 41 H 7.550844 5.240330 5.595383 13.920320 4.710303 42 H 6.355528 3.227543 2.150854 12.858436 3.921030 43 H 3.355244 7.340108 8.712098 7.736553 5.803128 44 H 7.158287 2.101010 2.148986 11.969021 4.924219 45 H 4.091352 8.411470 10.104227 5.634152 7.119317 46 H 2.461077 5.629225 7.798205 5.654204 4.722896 47 H 5.835862 9.773901 11.635208 3.488798 8.888256 48 H 4.850075 7.532877 9.720914 3.493037 7.133036 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493818 0.000000 16 C 3.173011 3.085690 1.393390 3.859422 4.490455 17 C 3.557833 3.644796 1.394750 3.618240 4.906227 18 C 3.671334 4.390766 5.883860 4.290999 2.217237 19 C 4.450755 4.387592 2.448620 4.880433 5.828770 20 C 4.735819 4.804303 2.438019 4.683211 6.161377 21 C 4.826917 2.529375 3.452442 6.031737 5.404835 22 C 3.915544 4.534755 6.174740 4.771412 2.436475 23 C 5.073289 5.078184 2.793414 5.202017 6.525056 24 C 4.936922 5.496848 7.012077 5.346376 3.584050 25 C 5.612067 3.472980 4.080616 6.529607 6.168957 26 C 6.158953 6.675978 8.318081 6.586633 4.723077 27 C 5.214420 5.678845 6.994695 5.425139 4.119274 28 C 7.350356 7.785778 9.413003 7.668700 5.971553 29 C 6.575387 6.946434 8.261450 6.692296 5.504192 30 C 7.531143 7.905125 9.390059 7.716543 6.299791 31 C 8.911609 9.227521 10.690911 9.029902 7.717182 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175633 2.618882 34 H 2.743003 1.089171 2.866598 4.223856 3.054090 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419336 2.720803 3.771888 3.750696 39 H 3.737919 3.885605 2.128408 3.606940 4.928006 40 H 5.167161 5.066204 3.424111 5.667722 6.473078 41 H 5.614696 5.714453 3.422377 5.379475 7.016628 42 H 4.981799 2.865564 3.745345 6.269501 5.555497 43 H 4.951032 5.405485 7.173820 5.815561 3.496366 44 H 6.468583 4.456012 4.879429 7.253673 7.021180 45 H 6.341015 6.897373 8.601458 6.865018 4.848791 46 H 4.564519 5.031161 6.130387 4.701265 3.713348 47 H 8.288513 8.712990 10.405922 8.628109 6.867539 48 H 7.040403 7.345893 8.495952 7.042706 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791231 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491746 4.159083 6.818427 4.215550 4.791850 22 C 6.646801 7.273688 1.367406 8.001197 8.542299 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890910 7.762432 1.475678 9.245003 9.135359 25 C 4.666041 4.190033 7.299438 5.280023 4.851721 26 C 9.115344 9.127095 2.510761 10.481138 10.494478 27 C 8.058927 7.517305 2.482092 9.366377 8.896017 28 C 10.301878 10.113298 3.780892 11.660628 11.493865 29 C 9.375981 8.681277 3.761775 10.665392 10.048617 30 C 10.420912 9.916489 4.270237 11.746654 11.294457 31 C 11.767708 11.135087 5.705980 13.078516 12.502728 32 H 2.754503 3.835486 4.311137 3.979367 4.804534 33 H 4.136649 4.474071 3.596606 5.461205 5.726622 34 H 2.925426 4.168172 4.666868 4.207785 5.167319 35 H 4.583813 3.832187 4.100556 5.607205 4.993659 36 H 3.406231 2.990239 5.353786 4.191214 3.845350 37 H 4.579312 4.618846 4.323579 5.545388 5.575178 38 H 3.999831 2.888775 4.900284 5.050722 4.202143 39 H 3.348938 1.083057 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389144 4.640234 7.065927 4.039943 5.153758 43 H 7.562942 8.310617 2.211318 8.906864 9.566124 44 H 5.551200 4.730315 8.029452 6.047698 5.283384 45 H 9.256002 9.530185 2.741043 10.622082 10.870135 46 H 7.278551 6.543904 2.668203 8.543981 7.914398 47 H 11.243197 11.149540 4.656573 12.609545 12.527829 48 H 9.700003 8.750812 4.629251 10.935656 10.086044 21 22 23 24 25 21 C 0.000000 22 C 6.867619 0.000000 23 C 4.793897 8.835907 0.000000 24 C 7.817026 2.539587 9.776608 0.000000 25 C 2.088616 7.704311 5.338470 7.997310 0.000000 26 C 8.939001 3.035942 11.084369 1.399933 9.195465 27 C 7.884262 3.763267 9.710475 1.399827 7.702708 28 C 9.965349 4.416115 12.180644 2.421252 10.009220 29 C 9.027851 4.946904 10.939480 2.420815 8.652329 30 C 10.006991 5.211783 12.117217 2.794779 9.764370 31 C 11.236787 6.623735 13.388194 4.230547 10.841733 32 H 4.831089 4.224016 4.836645 5.693118 5.969597 33 H 3.243409 3.829511 6.113356 4.585546 3.882361 34 H 2.647158 4.489181 5.156180 5.921533 4.135070 35 H 6.336581 4.874079 5.750342 4.904309 6.507983 36 H 6.022255 5.793397 4.349343 6.405500 6.493227 37 H 6.910318 4.662599 5.961435 5.391948 7.551028 38 H 3.710283 5.646806 5.099112 5.568615 3.194225 39 H 4.615834 7.252678 3.371003 7.380101 4.214248 40 H 4.697735 8.506257 2.160709 9.964713 6.002141 41 H 5.603649 9.413103 2.143075 9.806594 5.336358 42 H 1.080393 6.910534 4.872155 8.184723 3.148067 43 H 7.604680 1.079786 9.805191 2.944072 8.506713 44 H 3.132450 8.545016 5.901580 8.591539 1.080254 45 H 9.156228 2.749308 11.340011 2.161332 9.637458 46 H 7.197581 4.021162 8.793287 2.144979 6.898940 47 H 10.865044 5.081480 13.177750 3.404590 10.970330 48 H 9.296364 5.885192 11.079627 3.404220 8.682562 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807070 6.140809 8.074818 7.519131 8.387942 33 H 5.726502 4.789489 6.796233 6.024979 6.925623 34 H 6.987008 6.324495 8.191617 7.632490 8.477397 35 H 6.201681 4.737571 7.149391 5.917456 7.029276 36 H 7.666847 6.402999 8.731518 7.639948 8.721943 37 H 6.497203 5.641565 7.608473 6.888050 7.781209 38 H 6.926351 5.151262 7.762802 6.223318 7.459292 39 H 8.772868 6.957401 9.651408 8.028814 9.322655 40 H 11.143023 10.193589 12.371245 11.519803 12.545810 41 H 11.188284 9.440391 12.115179 10.514602 11.810774 42 H 9.238892 8.418526 10.348236 9.620532 10.522986 43 H 2.934100 4.300155 4.263567 5.301767 5.288119 44 H 9.792661 8.146918 10.498741 8.976858 10.127189 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238678 3.322201 0.000000 34 H 9.840996 2.599022 1.779351 0.000000 35 H 8.278156 3.058740 4.261118 4.720133 0.000000 36 H 10.008279 2.496808 4.737950 4.537815 1.776506 37 H 9.099727 2.478570 4.893222 4.857086 1.774729 38 H 8.624261 4.034606 2.557304 3.475647 3.466688 39 H 10.472431 4.285708 4.507766 4.622783 3.501481 40 H 13.904323 4.514570 6.141126 4.681947 6.487691 41 H 12.955636 5.777861 6.575293 6.168813 5.545190 42 H 11.801529 4.751542 3.639210 2.544057 6.733983 43 H 6.629015 5.160645 4.661194 5.263406 5.932398 44 H 11.108788 6.907181 4.771607 5.186597 7.116736 45 H 4.584773 6.835415 5.987015 7.042471 6.638811 46 H 4.601056 5.573724 4.243827 5.789850 3.927100 47 H 2.673484 8.952187 7.713064 9.051033 8.152380 48 H 2.675298 8.048729 6.475201 8.136707 6.159183 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807583 0.000000 39 H 3.114191 4.662197 2.413476 0.000000 40 H 5.007807 6.207911 6.026123 4.947820 0.000000 41 H 4.500213 6.268647 4.752599 2.497633 4.296163 42 H 6.248670 7.041143 4.525508 5.267140 4.289677 43 H 6.833327 5.630704 6.634504 8.310799 9.344197 44 H 7.180132 8.307860 3.719393 4.592607 6.800076 45 H 7.953039 6.665676 7.481929 9.286305 11.196329 46 H 5.601895 5.076334 4.192780 5.928578 9.423347 47 H 9.703364 8.498819 8.809615 10.713113 13.283105 48 H 7.904907 7.330910 6.277351 7.993168 11.847286 41 42 43 44 45 41 H 0.000000 42 H 6.055506 0.000000 43 H 10.456077 7.579708 0.000000 44 H 5.570316 4.163439 9.350218 0.000000 45 H 11.633137 9.333805 2.299887 10.316091 0.000000 46 H 8.415274 7.800331 4.763193 7.314219 4.292755 47 H 13.169175 11.201654 4.722880 11.469456 2.457481 48 H 10.449407 9.982915 6.317870 8.883900 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412728862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991019097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000209 -0.000001860 -0.000001189 2 9 0.000000066 -0.000001263 -0.000000425 3 9 -0.000000112 0.000000946 -0.000000253 4 8 -0.000000011 0.000000924 0.000000298 5 7 0.000000101 -0.000000472 0.000001510 6 7 0.000000260 -0.000000022 -0.000000832 7 7 -0.000000065 0.000000262 0.000002034 8 7 -0.000000002 -0.000000480 0.000002714 9 7 -0.000000128 0.000001187 0.000000379 10 6 -0.000000065 0.000000042 -0.000000098 11 6 -0.000000055 -0.000000172 -0.000001115 12 6 0.000000084 -0.000000714 0.000000760 13 6 -0.000000103 0.000000309 -0.000000062 14 6 -0.000000057 0.000000609 -0.000001683 15 6 -0.000000189 -0.000000762 -0.000000803 16 6 0.000000069 -0.000000375 -0.000000352 17 6 -0.000000020 0.000001206 0.000000150 18 6 0.000000233 -0.000000795 -0.000000559 19 6 0.000000037 -0.000000154 -0.000000318 20 6 -0.000000098 0.000001442 -0.000000020 21 6 0.000000051 -0.000000859 0.000002082 22 6 0.000000131 -0.000001697 -0.000001169 23 6 -0.000000034 0.000000738 -0.000000177 24 6 -0.000000052 -0.000000392 -0.000000580 25 6 -0.000000011 0.000000218 0.000002870 26 6 -0.000000135 -0.000000885 -0.000000764 27 6 -0.000000070 0.000000480 0.000000036 28 6 0.000000052 -0.000000590 -0.000000293 29 6 -0.000000313 0.000001008 -0.000000005 30 6 -0.000000131 0.000000402 0.000000013 31 6 0.000000329 0.000000971 -0.000000031 32 1 0.000000067 -0.000000762 -0.000001269 33 1 0.000000084 -0.000000778 0.000000842 34 1 0.000000097 -0.000001403 0.000000478 35 1 -0.000000063 0.000001181 -0.000001471 36 1 -0.000000049 0.000000924 -0.000001747 37 1 -0.000000006 0.000000377 -0.000002405 38 1 -0.000000097 0.000000917 0.000000964 39 1 -0.000000143 0.000001739 0.000000193 40 1 0.000000043 -0.000000718 -0.000000497 41 1 -0.000000156 0.000002152 0.000000105 42 1 0.000000095 -0.000001607 0.000001771 43 1 0.000000108 -0.000002300 -0.000001073 44 1 -0.000000080 0.000000793 0.000003326 45 1 0.000000146 -0.000001595 -0.000001048 46 1 -0.000000045 0.000000991 -0.000000024 47 1 0.000000122 -0.000000893 -0.000000617 48 1 -0.000000094 0.000001732 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000923 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 0.000000092 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 82 DE= 1.46D-11 DEPred=-2.78D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00053 0.00295 0.00328 0.00412 0.00612 Eigenvalues --- 0.00752 0.01045 0.01331 0.01516 0.01645 Eigenvalues --- 0.01836 0.01846 0.02017 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02184 0.02201 0.02211 Eigenvalues --- 0.02213 0.02225 0.02240 0.02251 0.02275 Eigenvalues --- 0.02285 0.02287 0.02357 0.02429 0.02515 Eigenvalues --- 0.02564 0.02849 0.03161 0.03662 0.03899 Eigenvalues --- 0.04965 0.05137 0.05275 0.05580 0.05632 Eigenvalues --- 0.05708 0.05956 0.06448 0.06671 0.06980 Eigenvalues --- 0.08179 0.08191 0.08402 0.09407 0.12553 Eigenvalues --- 0.14160 0.15164 0.15296 0.15968 0.15991 Eigenvalues --- 0.15999 0.16004 0.16007 0.16021 0.16038 Eigenvalues --- 0.16056 0.16139 0.16167 0.16398 0.17403 Eigenvalues --- 0.18077 0.19476 0.21137 0.21969 0.22364 Eigenvalues --- 0.22730 0.23002 0.23324 0.24022 0.24176 Eigenvalues --- 0.24414 0.24660 0.24878 0.25020 0.25170 Eigenvalues --- 0.25248 0.25865 0.25966 0.27147 0.27791 Eigenvalues --- 0.28873 0.29868 0.30354 0.31553 0.31724 Eigenvalues --- 0.32628 0.32814 0.33905 0.34162 0.34523 Eigenvalues --- 0.34587 0.34786 0.34838 0.34973 0.35300 Eigenvalues --- 0.35474 0.35497 0.35527 0.35636 0.35688 Eigenvalues --- 0.35830 0.35889 0.36061 0.36191 0.36501 Eigenvalues --- 0.37045 0.40952 0.41741 0.42353 0.42710 Eigenvalues --- 0.43163 0.43719 0.44598 0.45895 0.46593 Eigenvalues --- 0.46716 0.47105 0.47476 0.47833 0.47986 Eigenvalues --- 0.48112 0.50060 0.50397 0.51727 0.52385 Eigenvalues --- 0.52837 0.53478 0.55232 0.56160 0.61984 Eigenvalues --- 0.62944 0.65326 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.85067561D-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: 0.42532 0.57468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 0.00000 -0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 -0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 1.98573 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1.92894 A55 2.14085 0.00000 -0.00000 0.00000 -0.00000 2.14085 A56 2.21338 0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 -0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 0.00000 -0.00000 2.12921 A63 2.12275 -0.00000 -0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 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 0.000024 0.000004 NO Predicted change in Energy=-3.905370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716896 2.594895 2 9 0 -3.549009 -0.961835 1.776677 3 9 0 -6.994115 -0.947351 -1.385842 4 8 0 -0.814747 0.224906 -1.275989 5 7 0 -2.101883 2.015410 0.698659 6 7 0 1.550922 -1.060919 0.252296 7 7 0 -1.836188 2.723529 -0.423222 8 7 0 -3.642082 3.569131 0.631560 9 7 0 8.616232 1.014812 -1.665519 10 6 0 -1.510490 -0.227565 -0.142391 11 6 0 -0.881042 -1.589891 0.279226 12 6 0 -1.350812 0.812443 0.994228 13 6 0 -2.997670 -0.432034 -0.467441 14 6 0 -0.814508 -2.562944 -0.902271 15 6 0 0.484310 -1.420843 0.894338 16 6 0 -3.942818 -0.785156 0.493567 17 6 0 -3.470374 -0.263562 -1.768786 18 6 0 2.651573 -0.990983 1.079626 19 6 0 -5.287141 -0.963877 0.219003 20 6 0 -4.810641 -0.433436 -2.097494 21 6 0 -3.185527 2.525997 1.302915 22 6 0 2.407052 -1.309705 2.386693 23 6 0 -5.697945 -0.780525 -1.092128 24 6 0 3.945292 -0.575426 0.504100 25 6 0 -2.786450 3.642784 -0.416341 26 6 0 5.143795 -0.717438 1.213491 27 6 0 3.977985 -0.023292 -0.781821 28 6 0 6.346651 -0.308255 0.660793 29 6 0 5.176084 0.387308 -1.344855 30 6 0 6.366431 0.248006 -0.623212 31 6 0 7.610778 0.672020 -1.200487 32 1 0 -1.537717 -2.008200 1.047587 33 1 0 -0.294313 1.072318 1.085227 34 1 0 -1.710196 0.424373 1.946350 35 1 0 -0.148936 -2.172613 -1.672734 36 1 0 -1.807678 -2.710433 -1.333178 37 1 0 -0.435161 -3.531240 -0.567351 38 1 0 -0.997092 1.175189 -1.371464 39 1 0 -2.754330 0.001142 -2.537047 40 1 0 -5.985200 -1.234219 1.000791 41 1 0 -5.166152 -0.300300 -3.111869 42 1 0 -3.593471 2.113645 2.214396 43 1 0 3.090664 -1.315323 3.222504 44 1 0 -2.856903 4.391216 -1.192121 45 1 0 5.146246 -1.163070 2.202258 46 1 0 3.049871 0.079859 -1.331590 47 1 0 7.271357 -0.422675 1.214871 48 1 0 5.194686 0.816734 -2.340126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443032 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605416 4.266533 6.290536 0.000000 5 N 5.066751 3.481420 6.087449 2.960044 0.000000 6 N 2.560455 5.323800 8.701383 3.096029 4.796460 7 N 5.960409 4.621171 6.403609 2.830843 1.353013 8 N 7.148918 4.674357 5.975337 4.776653 2.188782 9 N 9.351758 12.796443 15.735668 9.472015 11.021277 10 C 3.851089 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123277 6.368279 2.390936 3.829435 12 C 3.658226 2.931273 6.372478 2.405504 1.448654 13 C 5.009069 2.370808 4.132866 2.418775 2.855207 14 C 3.924377 4.149434 6.405585 2.812787 5.018131 15 C 1.746808 4.154139 7.832640 3.017674 4.305173 16 C 5.227571 1.353762 3.587325 3.733146 3.357719 17 C 6.243760 3.614425 3.609843 2.744777 3.626950 18 C 2.535818 6.239707 9.955889 4.363792 5.637276 19 C 6.533474 2.333978 2.342982 4.863179 4.387720 20 C 7.389971 4.108542 2.353320 4.132245 4.599205 21 C 5.931066 3.538579 5.813682 4.191225 1.341681 22 C 1.716823 5.997316 10.136334 5.113732 5.851183 23 C 7.488398 3.588989 1.339461 4.989019 4.894470 24 C 3.983693 7.611393 11.107693 5.144630 6.581687 25 C 7.093391 5.156873 6.301882 4.038378 2.088110 26 C 4.710919 8.714457 12.415243 6.526082 7.761016 27 C 4.967473 8.005149 11.027498 4.824529 6.581255 28 C 6.084587 9.979802 13.511965 7.437810 8.762339 29 C 6.286454 9.364369 12.243233 5.993428 7.732753 30 C 6.762835 10.273224 13.435575 7.210824 8.751195 31 C 8.194576 11.665069 14.695565 8.437718 9.987354 32 H 2.779033 2.381543 6.067888 3.302794 4.077925 33 H 3.339780 3.899863 7.421091 2.562089 2.075130 34 H 3.327062 2.309025 6.395697 3.350386 2.059503 35 H 4.385486 4.992486 6.959889 2.519684 5.193943 36 H 4.792720 3.970015 5.478172 3.099257 5.152524 37 H 3.834269 4.668229 7.096921 3.841209 5.928413 38 H 5.211180 4.581478 6.361578 0.972319 2.492377 39 H 6.448618 4.490774 4.494517 2.324289 3.866880 40 H 6.940284 2.571228 2.606956 5.834925 5.072624 41 H 8.342753 5.191402 2.596015 4.751949 5.410396 42 H 5.805447 3.106791 5.822009 4.844732 2.128836 43 H 2.454236 6.804456 11.093918 6.153128 6.665292 44 H 8.042176 6.160189 6.756801 4.640644 3.128827 45 H 4.446120 8.707989 12.661334 7.039753 8.055987 46 H 4.891280 7.368288 10.096522 3.867739 5.865905 47 H 6.788083 10.848347 14.510089 8.485801 9.698884 48 H 7.106957 9.826676 12.352713 6.131552 7.994433 6 7 8 9 10 6 N 0.000000 7 N 5.123562 0.000000 8 N 6.967675 2.255851 0.000000 9 N 7.609552 10.663775 12.730569 0.000000 10 C 3.197265 2.982264 4.422396 10.315713 0.000000 11 C 2.488973 4.473402 5.861995 10.038164 1.558813 12 C 3.532706 2.428374 3.602884 10.317809 1.548875 13 C 4.647926 3.362822 4.199094 11.764841 1.535959 14 C 3.030572 5.405563 6.924605 10.115421 2.552608 15 C 1.295926 4.929147 6.480432 8.866423 2.545181 16 C 5.505945 4.193956 4.366841 12.869782 2.575183 17 C 5.471194 3.661122 4.525558 12.154462 2.547077 18 C 1.378694 6.016323 7.784953 6.865581 4.404419 19 C 6.838833 5.091021 4.839896 14.169348 3.864693 20 C 6.810634 4.649407 4.983353 13.511660 3.841328 21 C 6.033550 2.199837 1.321850 12.262823 3.532246 22 C 2.313115 6.493665 7.967155 7.770310 4.786902 23 C 7.377816 5.257280 5.110497 14.437717 4.329266 24 C 2.456036 6.720754 8.646493 5.390157 5.504954 25 C 6.433094 1.322148 1.354853 11.768086 4.084449 26 C 3.735052 7.952311 9.793108 4.831895 6.808664 27 C 2.834908 6.440359 8.542164 4.834452 5.529372 28 C 4.871590 8.793501 10.714932 3.509022 7.898499 29 C 4.217826 7.448442 9.580724 3.511581 6.821603 30 C 5.066451 8.570366 10.619542 2.595381 7.905900 31 C 6.468037 9.698350 11.763355 1.159612 9.226395 32 H 3.327089 4.964033 5.975622 10.936280 2.141833 33 H 2.940981 2.716486 4.200886 9.325649 2.162367 34 H 3.963685 3.304068 3.917954 10.955790 2.197213 35 H 2.798414 5.327317 7.104890 9.326730 2.824711 36 H 4.063842 5.509698 6.830678 11.074556 2.769644 37 H 3.273963 6.411379 7.882703 10.188242 3.500171 38 H 3.758876 2.000150 4.091337 9.619158 1.934403 39 H 5.238665 3.566880 4.853733 11.448877 2.708103 40 H 7.575184 5.908120 5.357117 15.012301 4.726864 41 H 7.550843 5.240327 5.595404 13.920329 4.710303 42 H 6.355507 3.227542 2.150854 12.858384 3.921034 43 H 3.355244 7.340130 8.712103 7.736550 5.803133 44 H 7.158284 2.101010 2.148986 11.969003 4.924215 45 H 4.091349 8.411491 10.104233 5.634153 7.119318 46 H 2.461080 5.629182 7.798154 5.654205 4.722880 47 H 5.835861 9.773910 11.635201 3.488797 8.888254 48 H 4.850077 7.532833 9.720858 3.493037 7.133021 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892268 3.867347 2.493818 0.000000 16 C 3.173013 3.085689 1.393390 3.859432 4.490453 17 C 3.557828 3.644800 1.394750 3.618235 4.906226 18 C 3.671334 4.390754 5.883858 4.291002 2.217237 19 C 4.450756 4.387593 2.448620 4.880442 5.828768 20 C 4.735814 4.804307 2.438019 4.683208 6.161374 21 C 4.826917 2.529375 3.452448 6.031741 5.404830 22 C 3.915544 4.534757 6.174740 4.771409 2.436475 23 C 5.073287 5.078188 2.793414 5.202020 6.525054 24 C 4.936922 5.496828 7.012074 5.346382 3.584050 25 C 5.612066 3.472980 4.080608 6.529605 6.168960 26 C 6.158952 6.675967 8.318080 6.586632 4.723076 27 C 5.214422 5.678810 6.994689 5.425157 4.119275 28 C 7.350356 7.785762 9.413000 7.668702 5.971553 29 C 6.575389 6.946397 8.261443 6.692314 5.504193 30 C 7.531144 7.905096 9.390054 7.716554 6.299791 31 C 8.911610 9.227491 10.690906 9.029915 7.717183 32 H 1.093884 2.827332 2.628892 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175630 2.618882 34 H 2.743001 1.089171 2.866603 4.223856 3.054080 35 H 2.164646 4.179443 3.549315 1.090393 2.748821 36 H 2.171201 4.246904 2.712321 1.092620 3.446458 37 H 2.164334 4.705797 4.022626 1.092554 2.726855 38 H 3.222408 2.419338 2.720797 3.771885 3.750705 39 H 3.737912 3.885611 2.128408 3.606929 4.928005 40 H 5.167164 5.066203 3.424111 5.667734 6.473076 41 H 5.614690 5.714459 3.422377 5.379469 7.016625 42 H 4.981800 2.865564 3.745358 6.269508 5.555488 43 H 4.951032 5.405489 7.173821 5.815557 3.496365 44 H 6.468580 4.456012 4.879417 7.253670 7.021185 45 H 6.341011 6.897373 8.601458 6.865008 4.848789 46 H 4.564523 5.031115 6.130378 4.701292 3.713350 47 H 8.288512 8.712979 10.405920 8.628108 6.867539 48 H 7.040406 7.345847 8.495944 7.042731 6.136461 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791231 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491743 4.159101 6.818412 4.215551 4.791870 22 C 6.646798 7.273689 1.367406 8.001193 8.542299 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890904 7.762433 1.475678 9.244998 9.135360 25 C 4.666023 4.190035 7.299439 5.280004 4.851720 26 C 9.115339 9.127096 2.510761 10.481134 10.494478 27 C 8.058918 7.517305 2.482092 9.366371 8.896019 28 C 10.301872 10.113300 3.780892 11.660623 11.493867 29 C 9.375972 8.681278 3.761775 10.665385 10.048620 30 C 10.420904 9.916490 4.270237 11.746648 11.294460 31 C 11.767700 11.135089 5.705980 13.078510 12.502732 32 H 2.754503 3.835476 4.311137 3.979364 4.804524 33 H 4.136648 4.474073 3.596594 5.461206 5.726624 34 H 2.925430 4.168179 4.666848 4.207791 5.167327 35 H 4.583823 3.832187 4.100558 5.607215 4.993661 36 H 3.406245 2.990232 5.353788 4.191227 3.845345 37 H 4.579321 4.618840 4.323582 5.545396 5.575173 38 H 3.999824 2.888770 4.900296 5.050714 4.202136 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389151 4.640258 7.065903 4.039957 5.153786 43 H 7.562938 8.310619 2.211317 8.906859 9.566123 44 H 5.551179 4.730311 8.029458 6.047674 5.283376 45 H 9.255999 9.530186 2.741042 10.622078 10.870135 46 H 7.278540 6.543903 2.668203 8.543974 7.914400 47 H 11.243193 11.149542 4.656573 12.609541 12.527831 48 H 9.699991 8.750813 4.629251 10.935648 10.086048 21 22 23 24 25 21 C 0.000000 22 C 6.867615 0.000000 23 C 4.793909 8.835904 0.000000 24 C 7.817001 2.539587 9.776606 0.000000 25 C 2.088615 7.704324 5.338459 7.997303 0.000000 26 C 8.938987 3.035942 11.084367 1.399933 9.195471 27 C 7.884219 3.763266 9.710474 1.399827 7.702679 28 C 9.965327 4.416115 12.180643 2.421252 10.009219 29 C 9.027803 4.946902 10.939480 2.420815 8.652296 30 C 10.006954 5.211782 12.117216 2.794779 9.764351 31 C 11.236746 6.623734 13.388194 4.230547 10.841710 32 H 4.831088 4.224015 4.836638 5.693119 5.969593 33 H 3.243407 3.829520 6.113358 4.585523 3.882364 34 H 2.647156 4.489171 5.156188 5.921505 4.135070 35 H 6.336585 4.874077 5.750349 4.904315 6.507983 36 H 6.022263 5.793394 4.349348 6.405505 6.493223 37 H 6.910321 4.662592 5.961436 5.391958 7.551026 38 H 3.710288 5.646826 5.099104 5.568622 3.194227 39 H 4.615856 7.252682 3.371003 7.380104 4.214260 40 H 4.697730 8.506251 2.160709 9.964706 6.002117 41 H 5.603673 9.413103 2.143075 9.806597 5.336362 42 H 1.080393 6.910520 4.872179 8.184690 3.148067 43 H 7.604679 1.079786 9.805188 2.944071 8.506732 44 H 3.132449 8.545036 5.901561 8.591539 1.080254 45 H 9.156227 2.749309 11.340009 2.161332 9.637477 46 H 7.197527 4.021160 8.793286 2.144979 6.898896 47 H 10.865028 5.081481 13.177750 3.404590 10.970337 48 H 9.296306 5.885190 11.079627 3.404221 8.682513 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807069 6.140811 8.074818 7.519133 8.387943 33 H 5.726491 4.789443 6.796215 6.024930 6.925588 34 H 6.986988 6.324454 8.191592 7.632448 8.477362 35 H 6.201679 4.737592 7.149393 5.917477 7.029289 36 H 7.666846 6.403015 8.731521 7.639965 8.721953 37 H 6.497202 5.641591 7.608478 6.888077 7.781226 38 H 6.926364 5.151254 7.762811 6.223309 7.459291 39 H 8.772872 6.957405 9.651413 8.028818 9.322661 40 H 11.143017 10.193581 12.371239 11.519795 12.545803 41 H 11.188287 9.440397 12.115184 10.514609 11.810781 42 H 9.238867 8.418477 10.348203 9.620478 10.522941 43 H 2.934101 4.300151 4.263567 5.301764 5.288117 44 H 9.792675 8.146896 10.498748 8.976830 10.127178 45 H 1.084553 3.401273 2.132556 3.871250 3.385745 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238640 3.322207 0.000000 34 H 9.840958 2.599026 1.779351 0.000000 35 H 8.278171 3.058740 4.261110 4.720131 0.000000 36 H 10.008291 2.496808 4.737949 4.537820 1.776506 37 H 9.099747 2.478570 4.893220 4.857086 1.774729 38 H 8.624259 4.034606 2.557306 3.475648 3.466686 39 H 10.472437 4.285697 4.507768 4.622790 3.501475 40 H 13.904315 4.514570 6.141126 4.681951 6.487703 41 H 12.955645 5.777849 6.575296 6.168822 5.545190 42 H 11.801479 4.751544 3.639207 2.544054 6.733989 43 H 6.629013 5.160644 4.661207 5.263398 5.932394 44 H 11.108772 6.907175 4.771610 5.186596 7.116736 45 H 4.584773 6.835413 5.987020 7.042461 6.638801 46 H 4.601056 5.573727 4.243766 5.789803 3.927132 47 H 2.673484 8.952187 7.713052 9.051013 8.152379 48 H 2.675299 8.048732 6.475143 8.136658 6.159212 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807581 0.000000 39 H 3.114175 4.662185 2.413474 0.000000 40 H 5.007825 6.207923 6.026115 4.947820 0.000000 41 H 4.500204 6.268638 4.752593 2.497633 4.296163 42 H 6.248685 7.041148 4.525513 5.267166 4.289685 43 H 6.833324 5.630696 6.634526 8.310804 9.344190 44 H 7.180124 8.307857 3.719394 4.592614 6.800046 45 H 7.953030 6.665663 7.481948 9.286307 11.196324 46 H 5.601919 5.076371 4.192761 5.928581 9.423338 47 H 9.703363 8.498818 8.809628 10.713118 13.283099 48 H 7.904931 7.330947 6.277333 7.993174 11.847277 41 42 43 44 45 41 H 0.000000 42 H 6.055539 0.000000 43 H 10.456078 7.579694 0.000000 44 H 5.570313 4.163438 9.350243 0.000000 45 H 11.633137 9.333791 2.299892 10.316118 0.000000 46 H 8.415280 7.800275 4.763189 7.314180 4.292755 47 H 13.169179 11.201627 4.722881 11.469472 2.457481 48 H 10.449417 9.982852 6.317866 8.883857 4.955323 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482008 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629035 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6417916469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5996206590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000071 -0.000001884 -0.000001173 2 9 0.000000106 -0.000001306 -0.000000430 3 9 -0.000000092 0.000000944 -0.000000257 4 8 -0.000000173 0.000000811 0.000000219 5 7 -0.000000144 -0.000000600 0.000001672 6 7 -0.000000207 -0.000000291 -0.000000639 7 7 -0.000000011 0.000000299 0.000002212 8 7 0.000000067 -0.000000460 0.000002764 9 7 -0.000000166 0.000001135 0.000000374 10 6 0.000000098 0.000000117 0.000000068 11 6 0.000000058 -0.000000177 -0.000000905 12 6 0.000000074 -0.000000717 0.000000673 13 6 -0.000000025 0.000000267 -0.000000064 14 6 -0.000000032 0.000000626 -0.000001714 15 6 0.000000284 -0.000000524 -0.000001147 16 6 0.000000070 -0.000000344 -0.000000277 17 6 -0.000000120 0.000001238 0.000000008 18 6 -0.000000047 -0.000000779 -0.000000930 19 6 -0.000000068 -0.000000201 -0.000000430 20 6 -0.000000125 0.000001464 0.000000008 21 6 0.000000223 -0.000001057 0.000001996 22 6 0.000000115 -0.000001693 -0.000000842 23 6 0.000000017 0.000000737 -0.000000117 24 6 0.000000085 -0.000000354 -0.000000526 25 6 -0.000000089 0.000000372 0.000002688 26 6 0.000000172 -0.000000808 -0.000000683 27 6 -0.000000032 0.000000556 -0.000000257 28 6 -0.000000020 -0.000000439 -0.000000510 29 6 0.000000000 0.000000904 0.000000123 30 6 -0.000000067 0.000000415 -0.000000069 31 6 0.000000001 0.000000903 0.000000143 32 1 0.000000059 -0.000000776 -0.000001267 33 1 0.000000028 -0.000000777 0.000000862 34 1 0.000000091 -0.000001401 0.000000416 35 1 -0.000000087 0.000001154 -0.000001453 36 1 -0.000000074 0.000000922 -0.000001764 37 1 -0.000000026 0.000000380 -0.000002416 38 1 -0.000000008 0.000000984 0.000000949 39 1 -0.000000103 0.000001800 0.000000221 40 1 0.000000083 -0.000000755 -0.000000492 41 1 -0.000000159 0.000002188 0.000000122 42 1 0.000000073 -0.000001586 0.000001716 43 1 0.000000200 -0.000002283 -0.000000968 44 1 -0.000000072 0.000000849 0.000003319 45 1 0.000000115 -0.000001540 -0.000000986 46 1 -0.000000077 0.000000907 -0.000000034 47 1 0.000000057 -0.000000841 -0.000000582 48 1 -0.000000126 0.000001622 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000058 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 19 83 DE= -1.82D-11 DEPred=-3.91D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00119 0.00295 0.00321 0.00427 0.00617 Eigenvalues --- 0.00715 0.01030 0.01274 0.01513 0.01618 Eigenvalues --- 0.01751 0.01843 0.02018 0.02081 0.02102 Eigenvalues --- 0.02151 0.02163 0.02170 0.02202 0.02207 Eigenvalues --- 0.02211 0.02222 0.02233 0.02249 0.02275 Eigenvalues --- 0.02284 0.02287 0.02356 0.02415 0.02511 Eigenvalues --- 0.02526 0.02852 0.03161 0.03645 0.03896 Eigenvalues --- 0.04949 0.05146 0.05304 0.05588 0.05630 Eigenvalues --- 0.05708 0.05815 0.06415 0.06578 0.06953 Eigenvalues --- 0.08147 0.08162 0.08412 0.09401 0.12548 Eigenvalues --- 0.13931 0.14977 0.15221 0.15966 0.15991 Eigenvalues --- 0.15999 0.16003 0.16005 0.16020 0.16035 Eigenvalues --- 0.16063 0.16130 0.16174 0.16411 0.17380 Eigenvalues --- 0.17925 0.19377 0.20368 0.21926 0.22185 Eigenvalues --- 0.22723 0.22868 0.23091 0.23932 0.24163 Eigenvalues --- 0.24252 0.24652 0.24872 0.25019 0.25086 Eigenvalues --- 0.25263 0.25827 0.25937 0.27108 0.27758 Eigenvalues --- 0.28819 0.29809 0.30169 0.31480 0.31552 Eigenvalues --- 0.32554 0.32666 0.33492 0.34171 0.34521 Eigenvalues --- 0.34583 0.34783 0.34836 0.34942 0.35245 Eigenvalues --- 0.35464 0.35491 0.35509 0.35636 0.35689 Eigenvalues --- 0.35805 0.35887 0.36027 0.36129 0.36394 Eigenvalues --- 0.37093 0.40558 0.41773 0.42213 0.42639 Eigenvalues --- 0.43061 0.43574 0.44574 0.45830 0.46610 Eigenvalues --- 0.46757 0.47080 0.47251 0.47820 0.47863 Eigenvalues --- 0.48115 0.49907 0.50374 0.50991 0.51813 Eigenvalues --- 0.52953 0.53413 0.54854 0.56080 0.61347 Eigenvalues --- 0.63035 0.65267 1.28239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.87732021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59976 0.40024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 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 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.136292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716886 2.594898 2 9 0 -3.549011 -0.961849 1.776673 3 9 0 -6.994112 -0.947354 -1.385851 4 8 0 -0.814747 0.224912 -1.275983 5 7 0 -2.101890 2.015410 0.698665 6 7 0 1.550924 -1.060917 0.252297 7 7 0 -1.836186 2.723535 -0.423210 8 7 0 -3.642092 3.569128 0.631560 9 7 0 8.616236 1.014796 -1.665530 10 6 0 -1.510491 -0.227562 -0.142387 11 6 0 -0.881040 -1.589888 0.279229 12 6 0 -1.350819 0.812443 0.994234 13 6 0 -2.997670 -0.432034 -0.467441 14 6 0 -0.814506 -2.562939 -0.902270 15 6 0 0.484311 -1.420838 0.894340 16 6 0 -3.942818 -0.785164 0.493563 17 6 0 -3.470372 -0.263555 -1.768785 18 6 0 2.651574 -0.990979 1.079626 19 6 0 -5.287141 -0.963886 0.218997 20 6 0 -4.810638 -0.433430 -2.097496 21 6 0 -3.185541 2.525992 1.302914 22 6 0 2.407053 -1.309696 2.386695 23 6 0 -5.697943 -0.780527 -1.092134 24 6 0 3.945294 -0.575425 0.504099 25 6 0 -2.786451 3.642787 -0.416333 26 6 0 5.143797 -0.717430 1.213492 27 6 0 3.977988 -0.023303 -0.781827 28 6 0 6.346653 -0.308251 0.660792 29 6 0 5.176088 0.387293 -1.344863 30 6 0 6.366434 0.247998 -0.623218 31 6 0 7.610781 0.672008 -1.200495 32 1 0 -1.537714 -2.008199 1.047589 33 1 0 -0.294321 1.072320 1.085240 34 1 0 -1.710206 0.424370 1.946354 35 1 0 -0.148935 -2.172607 -1.672732 36 1 0 -1.807675 -2.710429 -1.333176 37 1 0 -0.435157 -3.531236 -0.567352 38 1 0 -0.997088 1.175196 -1.371453 39 1 0 -2.754328 0.001154 -2.537043 40 1 0 -5.985200 -1.234234 1.000782 41 1 0 -5.166148 -0.300289 -3.111871 42 1 0 -3.593492 2.113634 2.214389 43 1 0 3.090665 -1.315311 3.222506 44 1 0 -2.856898 4.391223 -1.192110 45 1 0 5.146247 -1.163053 2.202264 46 1 0 3.049874 0.079842 -1.331598 47 1 0 7.271358 -0.422665 1.214872 48 1 0 5.194690 0.816710 -2.340138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443032 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605411 4.266534 6.290536 0.000000 5 N 5.066746 3.481426 6.087448 2.960043 0.000000 6 N 2.560455 5.323803 8.701383 3.096028 4.796465 7 N 5.960401 4.621180 6.403617 2.830844 1.353013 8 N 7.148916 4.674366 5.975333 4.776650 2.188781 9 N 9.351759 12.796450 15.735667 9.472017 11.021292 10 C 3.851087 2.894397 5.668722 1.404932 2.467396 11 C 2.836571 3.123274 6.368280 2.390936 3.829435 12 C 3.658221 2.931275 6.372476 2.405504 1.448654 13 C 5.009068 2.370808 4.132866 2.418775 2.855207 14 C 3.924380 4.149427 6.405584 2.812787 5.018130 15 C 1.746808 4.154139 7.832642 3.017672 4.305174 16 C 5.227572 1.353762 3.587325 3.733146 3.357722 17 C 6.243761 3.614426 3.609843 2.744777 3.626946 18 C 2.535818 6.239711 9.955891 4.363790 5.637280 19 C 6.533476 2.333978 2.342982 4.863179 4.387722 20 C 7.389973 4.108542 2.353320 4.132245 4.599201 21 C 5.931065 3.538586 5.813674 4.191222 1.341681 22 C 1.716823 5.997319 10.136336 5.113729 5.851183 23 C 7.488400 3.588989 1.339461 4.989019 4.894468 24 C 3.983693 7.611398 11.107693 5.144630 6.581695 25 C 7.093385 5.156884 6.301887 4.038377 2.088110 26 C 4.710919 8.714461 12.415244 6.526081 7.761020 27 C 4.967474 8.005155 11.027497 4.824532 6.581271 28 C 6.084588 9.979807 13.511966 7.437809 8.762346 29 C 6.286455 9.364376 12.243232 5.993431 7.732770 30 C 6.762836 10.273230 13.435575 7.210825 8.751208 31 C 8.194577 11.665076 14.695564 8.437720 9.987368 32 H 2.779033 2.381539 6.067891 3.302794 4.077925 33 H 3.339772 3.899863 7.421090 2.562092 2.075130 34 H 3.327062 2.309026 6.395693 3.350386 2.059503 35 H 4.385488 4.992480 6.959885 2.519684 5.193943 36 H 4.792722 3.970006 5.478169 3.099259 5.152523 37 H 3.834274 4.668222 7.096921 3.841209 5.928413 38 H 5.211172 4.581482 6.361582 0.972319 2.492376 39 H 6.448617 4.490774 4.494517 2.324288 3.866874 40 H 6.940286 2.571228 2.606957 5.834925 5.072628 41 H 8.342755 5.191402 2.596015 4.751949 5.410391 42 H 5.805451 3.106794 5.821993 4.844728 2.128836 43 H 2.454236 6.804459 11.093921 6.153123 6.665291 44 H 8.042168 6.160201 6.756811 4.640643 3.128827 45 H 4.446120 8.707992 12.661335 7.039750 8.055987 46 H 4.891280 7.368294 10.096521 3.867743 5.865924 47 H 6.788083 10.848351 14.510089 8.485800 9.698889 48 H 7.106957 9.826684 12.352712 6.131556 7.994454 6 7 8 9 10 6 N 0.000000 7 N 5.123563 0.000000 8 N 6.967680 2.255851 0.000000 9 N 7.609552 10.663783 12.730586 0.000000 10 C 3.197267 2.982266 4.422394 10.315717 0.000000 11 C 2.488973 4.473404 5.861995 10.038163 1.558813 12 C 3.532713 2.428374 3.602884 10.317823 1.548875 13 C 4.647927 3.362828 4.199092 11.764843 1.535959 14 C 3.030570 5.405565 6.924603 10.115416 2.552607 15 C 1.295926 4.929145 6.480433 8.866423 2.545181 16 C 5.505947 4.193964 4.366845 12.869785 2.575183 17 C 5.471195 3.661126 4.525550 12.154461 2.547077 18 C 1.378694 6.016321 7.784958 6.865581 4.404420 19 C 6.838834 5.091030 4.839898 14.169351 3.864693 20 C 6.810634 4.649411 4.983344 13.511658 3.841328 21 C 6.033557 2.199837 1.321850 12.262842 3.532243 22 C 2.313115 6.493658 7.967156 7.770311 4.786901 23 C 7.377817 5.257287 5.110493 14.437717 4.329266 24 C 2.456036 6.720755 8.646501 5.390157 5.504956 25 C 6.433096 1.322148 1.354853 11.768097 4.084450 26 C 3.735052 7.952307 9.793113 4.831895 6.808665 27 C 2.834907 6.440368 8.542180 4.834452 5.529377 28 C 4.871590 8.793500 10.714940 3.509022 7.898501 29 C 4.217825 7.448453 9.580742 3.511581 6.821608 30 C 5.066451 8.570371 10.619556 2.595381 7.905903 31 C 6.468037 9.698357 11.763370 1.159612 9.226399 32 H 3.327088 4.964035 5.975622 10.936280 2.141834 33 H 2.940990 2.716483 4.200886 9.325667 2.162367 34 H 3.963695 3.304068 3.917955 10.955807 2.197212 35 H 2.798412 5.327319 7.104887 9.326725 2.824711 36 H 4.063841 5.509702 6.830674 11.074551 2.769644 37 H 3.273960 6.411381 7.882702 10.188234 3.500171 38 H 3.758874 2.000151 4.091334 9.619158 1.934404 39 H 5.238665 3.566879 4.853721 11.448874 2.708103 40 H 7.575185 5.908130 5.357123 15.012304 4.726863 41 H 7.550844 5.240330 5.595392 13.920325 4.710303 42 H 6.355516 3.227542 2.150854 12.858408 3.921031 43 H 3.355244 7.340121 8.712104 7.736552 5.803132 44 H 7.158285 2.101011 2.148986 11.969009 4.924217 45 H 4.091350 8.411483 10.104234 5.634153 7.119318 46 H 2.461079 5.629198 7.798174 5.654205 4.722886 47 H 5.835862 9.773906 11.635207 3.488798 8.888256 48 H 4.850076 7.532849 9.720880 3.493037 7.133027 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173012 3.085689 1.393390 3.859427 4.490454 17 C 3.557830 3.644798 1.394750 3.618237 4.906226 18 C 3.671334 4.390760 5.883859 4.291001 2.217237 19 C 4.450755 4.387592 2.448620 4.880438 5.828769 20 C 4.735816 4.804305 2.438019 4.683209 6.161375 21 C 4.826916 2.529375 3.452443 6.031738 5.404832 22 C 3.915543 4.534757 6.174740 4.771410 2.436475 23 C 5.073288 5.078186 2.793414 5.202019 6.525055 24 C 4.936922 5.496837 7.012075 5.346380 3.584050 25 C 5.612066 3.472980 4.080612 6.529605 6.168959 26 C 6.158952 6.675973 8.318081 6.586632 4.723076 27 C 5.214421 5.678824 6.994691 5.425150 4.119274 28 C 7.350356 7.785770 9.413002 7.668701 5.971553 29 C 6.575388 6.946412 8.261446 6.692307 5.504193 30 C 7.531144 7.905109 9.390056 7.716550 6.299791 31 C 8.911610 9.227504 10.690908 9.029911 7.717183 32 H 1.093884 2.827331 2.628894 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618883 34 H 2.743002 1.089171 2.866601 4.223856 3.054085 35 H 2.164646 4.179445 3.549312 1.090393 2.748821 36 H 2.171201 4.246903 2.712318 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419337 2.720800 3.771886 3.750701 39 H 3.737915 3.885608 2.128408 3.606933 4.928006 40 H 5.167163 5.066203 3.424111 5.667728 6.473077 41 H 5.614693 5.714456 3.422377 5.379471 7.016627 42 H 4.981798 2.865564 3.745349 6.269503 5.555493 43 H 4.951032 5.405489 7.173821 5.815558 3.496366 44 H 6.468581 4.456012 4.879423 7.253672 7.021183 45 H 6.341013 6.897375 8.601459 6.865012 4.848790 46 H 4.564521 5.031133 6.130382 4.701282 3.713349 47 H 8.288512 8.712985 10.405921 8.628108 6.867539 48 H 7.040405 7.345866 8.495947 7.042722 6.136460 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791231 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491743 4.159090 6.818420 4.215548 4.791858 22 C 6.646800 7.273689 1.367406 8.001195 8.542299 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890907 7.762433 1.475678 9.245000 9.135360 25 C 4.666031 4.190034 7.299439 5.280013 4.851721 26 C 9.115342 9.127096 2.510761 10.481136 10.494478 27 C 8.058922 7.517305 2.482092 9.366373 8.896018 28 C 10.301875 10.113299 3.780892 11.660625 11.493866 29 C 9.375975 8.681278 3.761775 10.665388 10.048619 30 C 10.420907 9.916490 4.270237 11.746650 11.294458 31 C 11.767703 11.135088 5.705980 13.078513 12.502730 32 H 2.754503 3.835481 4.311137 3.979366 4.804528 33 H 4.136648 4.474072 3.596600 5.461205 5.726623 34 H 2.925428 4.168175 4.666858 4.207788 5.167323 35 H 4.583818 3.832186 4.100558 5.607210 4.993660 36 H 3.406238 2.990235 5.353787 4.191221 3.845347 37 H 4.579317 4.618843 4.323581 5.545392 5.575175 38 H 3.999828 2.888773 4.900290 5.050718 4.202140 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389144 4.640244 7.065915 4.039947 5.153769 43 H 7.562940 8.310619 2.211318 8.906862 9.566124 44 H 5.551189 4.730314 8.029455 6.047686 5.283380 45 H 9.256001 9.530186 2.741042 10.622080 10.870135 46 H 7.278544 6.543903 2.668203 8.543976 7.914399 47 H 11.243195 11.149542 4.656573 12.609543 12.527830 48 H 9.699996 8.750812 4.629251 10.935651 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867619 0.000000 23 C 4.793901 8.835906 0.000000 24 C 7.817013 2.539587 9.776607 0.000000 25 C 2.088616 7.704320 5.338464 7.997306 0.000000 26 C 8.938995 3.035942 11.084368 1.399933 9.195469 27 C 7.884237 3.763266 9.710474 1.399827 7.702690 28 C 9.965338 4.416115 12.180644 2.421252 10.009220 29 C 9.027823 4.946903 10.939480 2.420815 8.652308 30 C 10.006971 5.211783 12.117217 2.794779 9.764359 31 C 11.236765 6.623735 13.388194 4.230547 10.841719 32 H 4.831088 4.224015 4.836641 5.693118 5.969595 33 H 3.243408 3.829518 6.113357 4.585534 3.882362 34 H 2.647157 4.489177 5.156184 5.921517 4.135070 35 H 6.336582 4.874078 5.750346 4.904313 6.507983 36 H 6.022257 5.793395 4.349345 6.405503 6.493225 37 H 6.910319 4.662594 5.961436 5.391954 7.551026 38 H 3.710285 5.646817 5.099108 5.568618 3.194226 39 H 4.615844 7.252681 3.371003 7.380103 4.214254 40 H 4.697730 8.506254 2.160709 9.964709 6.002128 41 H 5.603659 9.413103 2.143075 9.806595 5.336360 42 H 1.080393 6.910530 4.872164 8.184706 3.148067 43 H 7.604683 1.079786 9.805189 2.944072 8.506726 44 H 3.132450 8.545028 5.901570 8.591539 1.080254 45 H 9.156231 2.749309 11.340010 2.161332 9.637471 46 H 7.197548 4.021161 8.793286 2.144979 6.898912 47 H 10.865038 5.081481 13.177750 3.404590 10.970335 48 H 9.296329 5.885190 11.079627 3.404221 8.682531 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140810 8.074817 7.519132 8.387943 33 H 5.726497 4.789462 6.796224 6.024951 6.925604 34 H 6.986998 6.324471 8.191604 7.632466 8.477377 35 H 6.201680 4.737584 7.149392 5.917470 7.029284 36 H 7.666846 6.403010 8.731520 7.639959 8.721949 37 H 6.497202 5.641581 7.608476 6.888066 7.781219 38 H 6.926358 5.151256 7.762807 6.223311 7.459290 39 H 8.772870 6.957403 9.651411 8.028816 9.322658 40 H 11.143020 10.193584 12.371242 11.519798 12.545806 41 H 11.188286 9.440395 12.115182 10.514606 11.810778 42 H 9.238881 8.418498 10.348220 9.620502 10.522962 43 H 2.934101 4.300153 4.263567 5.301765 5.288118 44 H 9.792669 8.146903 10.498745 8.976840 10.127182 45 H 1.084553 3.401273 2.132556 3.871250 3.385745 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238657 3.322205 0.000000 34 H 9.840975 2.599024 1.779351 0.000000 35 H 8.278166 3.058740 4.261114 4.720132 0.000000 36 H 10.008287 2.496808 4.737950 4.537817 1.776506 37 H 9.099739 2.478570 4.893222 4.857086 1.774729 38 H 8.624259 4.034606 2.557305 3.475647 3.466686 39 H 10.472435 4.285702 4.507767 4.622787 3.501477 40 H 13.904319 4.514570 6.141126 4.681949 6.487697 41 H 12.955641 5.777854 6.575295 6.168818 5.545189 42 H 11.801502 4.751542 3.639209 2.544056 6.733984 43 H 6.629014 5.160644 4.661203 5.263403 5.932396 44 H 11.108778 6.907178 4.771608 5.186597 7.116736 45 H 4.584773 6.835414 5.987020 7.042467 6.638805 46 H 4.601056 5.573726 4.243790 5.789822 3.927121 47 H 2.673484 8.952187 7.713059 9.051023 8.152379 48 H 2.675299 8.048731 6.475167 8.136679 6.159202 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114183 4.662191 2.413476 0.000000 40 H 5.007816 6.207917 6.026119 4.947820 0.000000 41 H 4.500208 6.268642 4.752596 2.497633 4.296163 42 H 6.248675 7.041145 4.525510 5.267151 4.289677 43 H 6.833325 5.630698 6.634517 8.310802 9.344193 44 H 7.180128 8.307858 3.719394 4.592611 6.800060 45 H 7.953033 6.665667 7.481940 9.286306 11.196326 46 H 5.601911 5.076357 4.192767 5.928579 9.423341 47 H 9.703363 8.498817 8.809622 10.713116 13.283102 48 H 7.904923 7.330933 6.277338 7.993171 11.847280 41 42 43 44 45 41 H 0.000000 42 H 6.055520 0.000000 43 H 10.456078 7.579704 0.000000 44 H 5.570315 4.163439 9.350234 0.000000 45 H 11.633137 9.333802 2.299890 10.316108 0.000000 46 H 8.415278 7.800298 4.763191 7.314193 4.292755 47 H 13.169177 11.201643 4.722881 11.469466 2.457481 48 H 10.449413 9.982879 6.317867 8.883872 4.955323 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6415587857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5993877994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000142 -0.000001869 -0.000001203 2 9 0.000000088 -0.000001270 -0.000000428 3 9 -0.000000057 0.000000949 -0.000000237 4 8 -0.000000063 0.000000880 0.000000264 5 7 0.000000036 -0.000000508 0.000001570 6 7 0.000000051 -0.000000145 -0.000000768 7 7 -0.000000099 0.000000192 0.000001965 8 7 0.000000089 -0.000000412 0.000002817 9 7 -0.000000015 0.000001230 0.000000332 10 6 0.000000029 0.000000066 -0.000000018 11 6 -0.000000006 -0.000000182 -0.000001004 12 6 0.000000055 -0.000000731 0.000000714 13 6 -0.000000029 0.000000313 -0.000000113 14 6 -0.000000030 0.000000593 -0.000001722 15 6 0.000000030 -0.000000673 -0.000000930 16 6 0.000000005 -0.000000390 -0.000000246 17 6 -0.000000107 0.000001215 0.000000037 18 6 0.000000049 -0.000000776 -0.000000742 19 6 0.000000018 -0.000000166 -0.000000335 20 6 -0.000000099 0.000001447 0.000000017 21 6 0.000000073 -0.000000898 0.000002072 22 6 0.000000135 -0.000001721 -0.000000983 23 6 -0.000000058 0.000000758 -0.000000229 24 6 0.000000025 -0.000000373 -0.000000540 25 6 -0.000000051 0.000000245 0.000002831 26 6 0.000000105 -0.000000867 -0.000000701 27 6 -0.000000017 0.000000562 -0.000000191 28 6 0.000000043 -0.000000435 -0.000000566 29 6 0.000000052 0.000000957 0.000000153 30 6 0.000000068 0.000000493 -0.000000141 31 6 -0.000000363 0.000000732 0.000000284 32 1 0.000000061 -0.000000757 -0.000001273 33 1 0.000000056 -0.000000778 0.000000846 34 1 0.000000096 -0.000001409 0.000000464 35 1 -0.000000075 0.000001172 -0.000001459 36 1 -0.000000057 0.000000927 -0.000001753 37 1 -0.000000023 0.000000387 -0.000002399 38 1 -0.000000075 0.000000956 0.000000961 39 1 -0.000000124 0.000001747 0.000000215 40 1 0.000000049 -0.000000728 -0.000000494 41 1 -0.000000154 0.000002159 0.000000121 42 1 0.000000121 -0.000001568 0.000001764 43 1 0.000000159 -0.000002291 -0.000001026 44 1 -0.000000076 0.000000801 0.000003312 45 1 0.000000116 -0.000001572 -0.000001025 46 1 -0.000000072 0.000000942 -0.000000021 47 1 0.000000037 -0.000000869 -0.000000606 48 1 -0.000000138 0.000001659 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000056 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 19 84 DE= -2.77D-11 DEPred=-1.14D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00105 0.00233 0.00320 0.00469 0.00610 Eigenvalues --- 0.00810 0.01018 0.01284 0.01519 0.01614 Eigenvalues --- 0.01714 0.01849 0.02012 0.02088 0.02102 Eigenvalues --- 0.02151 0.02166 0.02182 0.02200 0.02208 Eigenvalues --- 0.02211 0.02220 0.02240 0.02248 0.02276 Eigenvalues --- 0.02284 0.02287 0.02355 0.02428 0.02505 Eigenvalues --- 0.02536 0.02844 0.03155 0.03626 0.03896 Eigenvalues --- 0.04975 0.05164 0.05303 0.05594 0.05632 Eigenvalues --- 0.05704 0.05878 0.06435 0.06594 0.07090 Eigenvalues --- 0.08159 0.08177 0.08423 0.09395 0.12513 Eigenvalues --- 0.14128 0.15142 0.15226 0.15964 0.15992 Eigenvalues --- 0.15999 0.16003 0.16005 0.16017 0.16034 Eigenvalues --- 0.16065 0.16140 0.16166 0.16421 0.17401 Eigenvalues --- 0.18133 0.19418 0.20456 0.21961 0.22084 Eigenvalues --- 0.22720 0.22894 0.23057 0.24013 0.24177 Eigenvalues --- 0.24203 0.24606 0.24882 0.25036 0.25043 Eigenvalues --- 0.25280 0.25815 0.25938 0.27131 0.27661 Eigenvalues --- 0.28775 0.29797 0.30292 0.31478 0.31622 Eigenvalues --- 0.32574 0.32758 0.33492 0.34185 0.34521 Eigenvalues --- 0.34587 0.34772 0.34834 0.34949 0.35225 Eigenvalues --- 0.35468 0.35496 0.35520 0.35640 0.35690 Eigenvalues --- 0.35781 0.35893 0.36017 0.36206 0.36407 Eigenvalues --- 0.37059 0.40849 0.41760 0.42230 0.42667 Eigenvalues --- 0.43075 0.43607 0.44574 0.45871 0.46583 Eigenvalues --- 0.46731 0.47130 0.47419 0.47796 0.47920 Eigenvalues --- 0.48123 0.49971 0.50616 0.50923 0.52033 Eigenvalues --- 0.52867 0.53448 0.54916 0.56005 0.61583 Eigenvalues --- 0.63115 0.65345 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.79771603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57085 0.42915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 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1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 -0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 0.00000 -0.00000 0.00000 0.00000 2.12921 A63 2.12275 -0.00000 -0.00000 0.00000 0.00000 2.12275 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00181 D25 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D26 0.01536 0.00000 -0.00000 -0.00000 -0.00000 0.01536 D27 -3.13120 -0.00000 -0.00000 0.00000 0.00000 -3.13120 D28 -0.00836 -0.00000 0.00000 -0.00000 0.00000 -0.00836 D29 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D30 -0.90578 0.00000 0.00000 0.00000 0.00001 -0.90577 D31 1.26151 0.00000 0.00000 0.00000 0.00001 1.26152 D32 -2.97533 0.00000 0.00000 0.00000 0.00001 -2.97532 D33 -2.97621 0.00000 0.00000 0.00000 0.00001 -2.97621 D34 -0.80892 0.00000 0.00000 0.00001 0.00001 -0.80892 D35 1.23742 0.00000 0.00000 0.00000 0.00001 1.23743 D36 1.19003 0.00000 0.00000 0.00000 0.00001 1.19004 D37 -2.92586 0.00000 0.00000 0.00000 0.00001 -2.92586 D38 -0.87952 0.00000 0.00000 0.00000 0.00001 -0.87951 D39 1.23619 0.00000 0.00000 0.00000 0.00000 1.23619 D40 -0.84766 0.00000 0.00000 0.00000 0.00000 -0.84765 D41 -2.95396 0.00000 0.00000 0.00000 0.00000 -2.95396 D42 -2.99277 -0.00000 0.00000 0.00000 0.00000 -2.99277 D43 1.20657 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0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 -0.00000 -0.00000 0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D85 0.00401 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D86 -3.12286 0.00000 0.00000 -0.00000 -0.00000 -3.12286 D87 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93232 0.00000 0.00000 -0.00002 -0.00002 -2.93234 D90 0.21109 0.00000 0.00000 -0.00002 -0.00002 0.21107 D91 0.22480 0.00000 0.00000 -0.00002 -0.00002 0.22478 D92 -2.91498 0.00000 0.00000 -0.00002 -0.00001 -2.91500 D93 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 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0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.237129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716908 2.594889 2 9 0 -3.549006 -0.961836 1.776676 3 9 0 -6.994119 -0.947344 -1.385835 4 8 0 -0.814749 0.224902 -1.275995 5 7 0 -2.101878 2.015408 0.698658 6 7 0 1.550921 -1.060922 0.252293 7 7 0 -1.836189 2.723524 -0.423225 8 7 0 -3.642069 3.569137 0.631572 9 7 0 8.616230 1.014823 -1.665512 10 6 0 -1.510490 -0.227567 -0.142395 11 6 0 -0.881043 -1.589895 0.279220 12 6 0 -1.350808 0.812439 0.994223 13 6 0 -2.997671 -0.432034 -0.467443 14 6 0 -0.814510 -2.562946 -0.902279 15 6 0 0.484309 -1.420849 0.894333 16 6 0 -3.942817 -0.785155 0.493567 17 6 0 -3.470377 -0.263561 -1.768786 18 6 0 2.651571 -0.990987 1.079624 19 6 0 -5.287141 -0.963874 0.219007 20 6 0 -4.810645 -0.433433 -2.097491 21 6 0 -3.185514 2.526001 1.302924 22 6 0 2.407049 -1.309715 2.386690 23 6 0 -5.697948 -0.780520 -1.092124 24 6 0 3.945290 -0.575427 0.504101 25 6 0 -2.786446 3.642785 -0.416336 26 6 0 5.143791 -0.717417 1.213501 27 6 0 3.977986 -0.023311 -0.781829 28 6 0 6.346646 -0.308231 0.660805 29 6 0 5.176086 0.387291 -1.344861 30 6 0 6.366430 0.248011 -0.623208 31 6 0 7.610776 0.672028 -1.200481 32 1 0 -1.537718 -2.008204 1.047580 33 1 0 -0.294308 1.072313 1.085221 34 1 0 -1.710190 0.424369 1.946347 35 1 0 -0.148936 -2.172614 -1.672741 36 1 0 -1.807679 -2.710432 -1.333187 37 1 0 -0.435164 -3.531243 -0.567361 38 1 0 -0.997093 1.175186 -1.371469 39 1 0 -2.754335 0.001142 -2.537048 40 1 0 -5.985199 -1.234214 1.000796 41 1 0 -5.166159 -0.300296 -3.111865 42 1 0 -3.593452 2.113652 2.214408 43 1 0 3.090660 -1.315335 3.222502 44 1 0 -2.856901 4.391217 -1.192116 45 1 0 5.146239 -1.163033 2.202275 46 1 0 3.049875 0.079823 -1.331605 47 1 0 7.271349 -0.422634 1.214891 48 1 0 5.194690 0.816703 -2.340138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743270 4.676590 0.000000 4 O 4.605419 4.266533 6.290536 0.000000 5 N 5.066752 3.481419 6.087448 2.960045 0.000000 6 N 2.560455 5.323797 8.701383 3.096030 4.796456 7 N 5.960413 4.621168 6.403603 2.830842 1.353013 8 N 7.148917 4.674360 5.975347 4.776657 2.188781 9 N 9.351759 12.796437 15.735670 9.472015 11.021267 10 C 3.851090 2.894396 5.668722 1.404932 2.467397 11 C 2.836570 3.123277 6.368279 2.390936 3.829435 12 C 3.658226 2.931272 6.372478 2.405504 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855207 14 C 3.924377 4.149436 6.405588 2.812785 5.018131 15 C 1.746808 4.154136 7.832640 3.017676 4.305172 16 C 5.227567 1.353762 3.587325 3.733145 3.357718 17 C 6.243760 3.614425 3.609843 2.744777 3.626950 18 C 2.535818 6.239702 9.955889 4.363795 5.637271 19 C 6.533471 2.333978 2.342982 4.863179 4.387720 20 C 7.389969 4.108542 2.353320 4.132245 4.599205 21 C 5.931063 3.538584 5.813692 4.191229 1.341681 22 C 1.716823 5.997310 10.136332 5.113736 5.851181 23 C 7.488395 3.588989 1.339461 4.989019 4.894469 24 C 3.983694 7.611388 11.107693 5.144632 6.581681 25 C 7.093393 5.156872 6.301882 4.038381 2.088110 26 C 4.710919 8.714449 12.415243 6.526082 7.760999 27 C 4.967474 8.005148 11.027500 4.824534 6.581259 28 C 6.084588 9.979794 13.511965 7.437809 8.762322 29 C 6.286455 9.364367 12.243236 5.993431 7.732755 30 C 6.762836 10.273219 13.435577 7.210825 8.751186 31 C 8.194577 11.665063 14.695566 8.437719 9.987345 32 H 2.779032 2.381543 6.067886 3.302794 4.077925 33 H 3.339784 3.899863 7.421091 2.562090 2.075131 34 H 3.327060 2.309025 6.395697 3.350386 2.059503 35 H 4.385485 4.992488 6.959894 2.519683 5.193943 36 H 4.792719 3.970019 5.478176 3.099253 5.152524 37 H 3.834268 4.668230 7.096924 3.841208 5.928413 38 H 5.211184 4.581478 6.361577 0.972319 2.492378 39 H 6.448618 4.490774 4.494517 2.324289 3.866880 40 H 6.940279 2.571228 2.606956 5.834925 5.072623 41 H 8.342752 5.191402 2.596015 4.751949 5.410396 42 H 5.805442 3.106800 5.822025 4.844737 2.128836 43 H 2.454236 6.804450 11.093915 6.153131 6.665290 44 H 8.042179 6.160188 6.756799 4.640646 3.128827 45 H 4.446120 8.707980 12.661333 7.039752 8.055964 46 H 4.891281 7.368290 10.096525 3.867746 5.865920 47 H 6.788083 10.848337 14.510088 8.485800 9.698862 48 H 7.106958 9.826676 12.352717 6.131556 7.994441 6 7 8 9 10 6 N 0.000000 7 N 5.123560 0.000000 8 N 6.967671 2.255851 0.000000 9 N 7.609552 10.663770 12.730554 0.000000 10 C 3.197264 2.982262 4.422400 10.315710 0.000000 11 C 2.488973 4.473401 5.861999 10.038164 1.558813 12 C 3.532701 2.428374 3.602885 10.317800 1.548875 13 C 4.647925 3.362818 4.199102 11.764840 1.535959 14 C 3.030574 5.405561 6.924611 10.115424 2.552607 15 C 1.295926 4.929148 6.480432 8.866423 2.545181 16 C 5.505944 4.193951 4.366848 12.869779 2.575183 17 C 5.471196 3.661118 4.525569 12.154464 2.547077 18 C 1.378694 6.016323 7.784947 6.865581 4.404418 19 C 6.838832 5.091016 4.839904 14.169347 3.864693 20 C 6.810636 4.649402 4.983365 13.511663 3.841328 21 C 6.033544 2.199837 1.321850 12.262807 3.532250 22 C 2.313115 6.493667 7.967149 7.770311 4.786902 23 C 7.377817 5.257274 5.110507 14.437718 4.329266 24 C 2.456036 6.720752 8.646484 5.390157 5.504953 25 C 6.433092 1.322148 1.354853 11.768078 4.084450 26 C 3.735054 7.952299 9.793085 4.831895 6.808661 27 C 2.834905 6.440368 8.542168 4.834452 5.529374 28 C 4.871591 8.793489 10.714909 3.509022 7.898495 29 C 4.217824 7.448449 9.580725 3.511581 6.821604 30 C 5.066451 8.570362 10.619529 2.595381 7.905898 31 C 6.468037 9.698346 11.763340 1.159612 9.226392 32 H 3.327089 4.964032 5.975625 10.936280 2.141833 33 H 2.940974 2.716488 4.200884 9.325639 2.162367 34 H 3.963679 3.304068 3.917953 10.955780 2.197212 35 H 2.798416 5.327315 7.104896 9.326733 2.824712 36 H 4.063844 5.509694 6.830685 11.074559 2.769643 37 H 3.273967 6.411378 7.882708 10.188248 3.500171 38 H 3.758877 2.000150 4.091341 9.619156 1.934403 39 H 5.238667 3.566876 4.853743 11.448881 2.708103 40 H 7.575182 5.908114 5.357124 15.012298 4.726863 41 H 7.550846 5.240322 5.595417 13.920334 4.710303 42 H 6.355500 3.227542 2.150854 12.858365 3.921040 43 H 3.355244 7.340133 8.712096 7.736553 5.803133 44 H 7.158284 2.101010 2.148986 11.968997 4.924216 45 H 4.091353 8.411474 10.104203 5.634152 7.119314 46 H 2.461076 5.629203 7.798172 5.654204 4.722885 47 H 5.835863 9.773893 11.635170 3.488797 8.888249 48 H 4.850074 7.532846 9.720867 3.493037 7.133023 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892266 3.867347 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859434 4.490452 17 C 3.557828 3.644800 1.394750 3.618236 4.906226 18 C 3.671335 4.390749 5.883858 4.291004 2.217237 19 C 4.450756 4.387593 2.448620 4.880445 5.828767 20 C 4.735814 4.804307 2.438019 4.683210 6.161375 21 C 4.826920 2.529375 3.452456 6.031746 5.404828 22 C 3.915543 4.534754 6.174739 4.771410 2.436475 23 C 5.073287 5.078187 2.793414 5.202023 6.525053 24 C 4.936923 5.496822 7.012073 5.346385 3.584050 25 C 5.612067 3.472980 4.080610 6.529606 6.168960 26 C 6.158954 6.675953 8.318078 6.586642 4.723077 27 C 5.214420 5.678811 6.994690 5.425152 4.119273 28 C 7.350357 7.785748 9.412998 7.668711 5.971554 29 C 6.575387 6.946396 8.261444 6.692310 5.504192 30 C 7.531144 7.905088 9.390054 7.716557 6.299791 31 C 8.911610 9.227482 10.690905 9.029918 7.717183 32 H 1.093884 2.827333 2.628891 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175628 2.618881 34 H 2.743001 1.089171 2.866603 4.223856 3.054076 35 H 2.164646 4.179442 3.549317 1.090393 2.748821 36 H 2.171201 4.246904 2.712322 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726856 38 H 3.222408 2.419339 2.720796 3.771883 3.750707 39 H 3.737912 3.885611 2.128408 3.606928 4.928006 40 H 5.167164 5.066203 3.424111 5.667737 6.473074 41 H 5.614690 5.714459 3.422377 5.379470 7.016626 42 H 4.981804 2.865564 3.745370 6.269515 5.555486 43 H 4.951032 5.405487 7.173819 5.815557 3.496365 44 H 6.468581 4.456013 4.879418 7.253671 7.021186 45 H 6.341016 6.897355 8.601455 6.865024 4.848792 46 H 4.564518 5.031125 6.130382 4.701278 3.713347 47 H 8.288514 8.712961 10.405917 8.628120 6.867540 48 H 7.040403 7.345851 8.495946 7.042722 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623578 6.791233 0.000000 19 C 1.383666 2.782515 7.985271 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491751 4.159111 6.818404 4.215559 4.791881 22 C 6.646795 7.273689 1.367406 8.001189 8.542298 23 C 2.365359 2.384783 8.629904 1.386162 1.385113 24 C 7.890902 7.762435 1.475678 9.244996 9.135362 25 C 4.666023 4.190038 7.299437 5.280004 4.851722 26 C 9.115335 9.127097 2.510761 10.481131 10.494480 27 C 8.058919 7.517308 2.482092 9.366372 8.896022 28 C 10.301868 10.113301 3.780892 11.660620 11.493869 29 C 9.375972 8.681281 3.761775 10.665386 10.048624 30 C 10.420901 9.916492 4.270237 11.746646 11.294462 31 C 11.767697 11.135091 5.705980 13.078509 12.502735 32 H 2.754501 3.835475 4.311137 3.979363 4.804522 33 H 4.136648 4.474073 3.596588 5.461205 5.726624 34 H 2.925430 4.168179 4.666840 4.207791 5.167327 35 H 4.583826 3.832190 4.100560 5.607220 4.993666 36 H 3.406249 2.990232 5.353789 4.191232 3.845347 37 H 4.579323 4.618840 4.323586 5.545398 5.575174 38 H 3.999824 2.888769 4.900297 5.050713 4.202136 39 H 3.348938 1.083057 6.579396 3.865515 2.147202 40 H 2.151803 3.864852 8.640553 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389164 4.640272 7.065892 4.039972 5.153802 43 H 7.562934 8.310619 2.211318 8.906855 9.566123 44 H 5.551177 4.730312 8.029458 6.047672 5.283376 45 H 9.255994 9.530187 2.741043 10.622074 10.870136 46 H 7.278543 6.543908 2.668203 8.543977 7.914404 47 H 11.243187 11.149543 4.656573 12.609536 12.527832 48 H 9.699993 8.750817 4.629251 10.935650 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793919 8.835902 0.000000 24 C 7.816991 2.539587 9.776606 0.000000 25 C 2.088616 7.704324 5.338460 7.997299 0.000000 26 C 8.938964 3.035942 11.084366 1.399933 9.195454 27 C 7.884220 3.763268 9.710476 1.399827 7.702687 28 C 9.965303 4.416115 12.180643 2.421252 10.009203 29 C 9.027801 4.946904 10.939482 2.420815 8.652301 30 C 10.006940 5.211783 12.117217 2.794779 9.764345 31 C 11.236731 6.623735 13.388195 4.230547 10.841702 32 H 4.831092 4.224014 4.836636 5.693119 5.969594 33 H 3.243405 3.829518 6.113357 4.585515 3.882364 34 H 2.647156 4.489165 5.156188 5.921496 4.135070 35 H 6.336590 4.874078 5.750354 4.904318 6.507986 36 H 6.022270 5.793395 4.349352 6.405508 6.493224 37 H 6.910325 4.662594 5.961438 5.391962 7.551027 38 H 3.710292 5.646829 5.099103 5.568623 3.194230 39 H 4.615866 7.252684 3.371003 7.380108 4.214263 40 H 4.697737 8.506246 2.160709 9.964703 6.002116 41 H 5.603684 9.413103 2.143075 9.806600 5.336365 42 H 1.080393 6.910509 4.872195 8.184676 3.148067 43 H 7.604670 1.079786 9.805184 2.944072 8.506731 44 H 3.132450 8.545036 5.901560 8.591537 1.080254 45 H 9.156196 2.749307 11.340008 2.161332 9.637454 46 H 7.197542 4.021163 8.793289 2.144979 6.898917 47 H 10.864998 5.081480 13.177748 3.404590 10.970313 48 H 9.296312 5.885192 11.079630 3.404221 8.682527 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140809 8.074819 7.519132 8.387943 33 H 5.726474 4.789444 6.796198 6.024929 6.925578 34 H 6.986972 6.324453 8.191577 7.632445 8.477352 35 H 6.201689 4.737586 7.149402 5.917473 7.029291 36 H 7.666855 6.403010 8.731529 7.639961 8.721955 37 H 6.497217 5.641585 7.608492 6.888073 7.781231 38 H 6.926360 5.151261 7.762807 6.223313 7.459291 39 H 8.772875 6.957409 9.651416 8.028823 9.322664 40 H 11.143012 10.193581 12.371234 11.519794 12.545800 41 H 11.188290 9.440401 12.115188 10.514614 11.810785 42 H 9.238840 8.418475 10.348176 9.620474 10.522924 43 H 2.934099 4.300156 4.263566 5.301768 5.288119 44 H 9.792661 8.146906 10.498734 8.976839 10.127174 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238630 3.322209 0.000000 34 H 9.840948 2.599027 1.779351 0.000000 35 H 8.278173 3.058740 4.261108 4.720130 0.000000 36 H 10.008294 2.496808 4.737948 4.537821 1.776506 37 H 9.099752 2.478569 4.893220 4.857086 1.774729 38 H 8.624257 4.034606 2.557306 3.475649 3.466685 39 H 10.472441 4.285695 4.507768 4.622790 3.501477 40 H 13.904312 4.514569 6.141126 4.681951 6.487708 41 H 12.955650 5.777847 6.575296 6.168822 5.545194 42 H 11.801460 4.751550 3.639203 2.544054 6.733995 43 H 6.629015 5.160643 4.661206 5.263392 5.932395 44 H 11.108767 6.907175 4.771611 5.186596 7.116738 45 H 4.584773 6.835417 5.986998 7.042440 6.638817 46 H 4.601056 5.573723 4.243777 5.789810 3.927116 47 H 2.673484 8.952189 7.713031 9.050993 8.152391 48 H 2.675298 8.048729 6.475146 8.136660 6.159202 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807581 0.000000 39 H 3.114173 4.662184 2.413473 0.000000 40 H 5.007830 6.207925 6.026114 4.947820 0.000000 41 H 4.500204 6.268639 4.752592 2.497633 4.296163 42 H 6.248696 7.041155 4.525518 5.267177 4.289699 43 H 6.833324 5.630696 6.634530 8.310806 9.344183 44 H 7.180124 8.307858 3.719396 4.592616 6.800043 45 H 7.953045 6.665686 7.481942 9.286311 11.196318 46 H 5.601907 5.076354 4.192775 5.928586 9.423340 47 H 9.703374 8.498836 8.809621 10.713121 13.283093 48 H 7.904922 7.330936 6.277340 7.993178 11.847278 41 42 43 44 45 41 H 0.000000 42 H 6.055554 0.000000 43 H 10.456078 7.579680 0.000000 44 H 5.570314 4.163438 9.350245 0.000000 45 H 11.633141 9.333757 2.299884 10.316097 0.000000 46 H 8.415285 7.800286 4.763194 7.314204 4.292755 47 H 13.169183 11.201593 4.722879 11.469450 2.457480 48 H 10.449422 9.982855 6.317871 8.883874 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629035 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6417849690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5996140008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000098 -0.000001816 -0.000001173 2 9 0.000000085 -0.000001310 -0.000000459 3 9 -0.000000082 0.000000927 -0.000000262 4 8 -0.000000110 0.000000858 0.000000241 5 7 -0.000000007 -0.000000562 0.000001641 6 7 0.000000057 -0.000000306 -0.000000732 7 7 0.000000093 0.000000408 0.000002360 8 7 -0.000000139 -0.000000498 0.000002685 9 7 -0.000000129 0.000001127 0.000000345 10 6 -0.000000005 0.000000123 -0.000000009 11 6 0.000000036 -0.000000267 -0.000000951 12 6 0.000000011 -0.000000614 0.000000666 13 6 -0.000000065 0.000000280 -0.000000093 14 6 -0.000000039 0.000000604 -0.000001724 15 6 0.000000032 -0.000000602 -0.000000972 16 6 0.000000052 -0.000000354 -0.000000313 17 6 -0.000000071 0.000001260 0.000000098 18 6 0.000000060 -0.000000740 -0.000000797 19 6 0.000000071 -0.000000225 -0.000000316 20 6 -0.000000106 0.000001477 -0.000000002 21 6 0.000000146 -0.000001132 0.000001897 22 6 0.000000145 -0.000001652 -0.000000987 23 6 -0.000000050 0.000000740 -0.000000178 24 6 0.000000029 -0.000000353 -0.000000517 25 6 0.000000009 0.000000341 0.000002742 26 6 0.000000034 -0.000000860 -0.000000696 27 6 -0.000000057 0.000000557 -0.000000139 28 6 0.000000017 -0.000000584 -0.000000333 29 6 -0.000000227 0.000000966 0.000000034 30 6 -0.000000101 0.000000406 -0.000000068 31 6 0.000000178 0.000000966 0.000000067 32 1 0.000000086 -0.000000760 -0.000001279 33 1 0.000000036 -0.000000794 0.000000858 34 1 0.000000095 -0.000001414 0.000000448 35 1 -0.000000084 0.000001164 -0.000001461 36 1 -0.000000050 0.000000925 -0.000001753 37 1 -0.000000027 0.000000387 -0.000002404 38 1 -0.000000031 0.000000945 0.000000963 39 1 -0.000000119 0.000001812 0.000000228 40 1 0.000000053 -0.000000770 -0.000000502 41 1 -0.000000170 0.000002191 0.000000110 42 1 0.000000061 -0.000001606 0.000001718 43 1 0.000000172 -0.000002282 -0.000001020 44 1 -0.000000056 0.000000855 0.000003332 45 1 0.000000127 -0.000001582 -0.000001030 46 1 -0.000000048 0.000000972 -0.000000008 47 1 0.000000101 -0.000000894 -0.000000607 48 1 -0.000000110 0.000001686 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000103 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 19 85 DE= 5.14D-11 DEPred=-1.24D-11 R=-4.15D+00 Trust test=-4.15D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00124 0.00239 0.00304 0.00501 0.00572 Eigenvalues --- 0.00679 0.01025 0.01308 0.01514 0.01616 Eigenvalues --- 0.01811 0.01844 0.02029 0.02090 0.02103 Eigenvalues --- 0.02151 0.02166 0.02183 0.02204 0.02211 Eigenvalues --- 0.02212 0.02226 0.02245 0.02265 0.02272 Eigenvalues --- 0.02280 0.02287 0.02343 0.02439 0.02512 Eigenvalues --- 0.02568 0.02822 0.03196 0.03594 0.03889 Eigenvalues --- 0.04938 0.05157 0.05318 0.05592 0.05632 Eigenvalues --- 0.05706 0.05834 0.06442 0.06679 0.07109 Eigenvalues --- 0.08050 0.08176 0.08421 0.09317 0.12456 Eigenvalues --- 0.13819 0.14926 0.15218 0.15969 0.15991 Eigenvalues --- 0.15998 0.15999 0.16004 0.16013 0.16030 Eigenvalues --- 0.16068 0.16142 0.16187 0.16415 0.17400 Eigenvalues --- 0.18181 0.19122 0.20409 0.21947 0.22153 Eigenvalues --- 0.22659 0.22820 0.23122 0.23959 0.24165 Eigenvalues --- 0.24238 0.24660 0.24860 0.25005 0.25019 Eigenvalues --- 0.25303 0.25800 0.25943 0.27153 0.27578 Eigenvalues --- 0.28689 0.29609 0.30376 0.31565 0.31649 Eigenvalues --- 0.32595 0.32834 0.33451 0.34139 0.34522 Eigenvalues --- 0.34574 0.34756 0.34836 0.34958 0.35171 Eigenvalues --- 0.35466 0.35497 0.35520 0.35643 0.35691 Eigenvalues --- 0.35810 0.35897 0.36020 0.36243 0.36432 Eigenvalues --- 0.36790 0.40816 0.41774 0.42216 0.42720 Eigenvalues --- 0.43189 0.43613 0.44476 0.45750 0.46604 Eigenvalues --- 0.46726 0.47109 0.47454 0.47804 0.47924 Eigenvalues --- 0.48064 0.49802 0.50268 0.50864 0.52094 Eigenvalues --- 0.52950 0.53450 0.54705 0.55865 0.61297 Eigenvalues --- 0.63214 0.65451 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.32128337D-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= 1.23549321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12275 0.00000 0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.551597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752271 -1.716874 2.594908 2 9 0 -3.549018 -0.961857 1.776671 3 9 0 -6.994102 -0.947367 -1.385872 4 8 0 -0.814742 0.224924 -1.275967 5 7 0 -2.101899 2.015416 0.698675 6 7 0 1.550925 -1.060909 0.252304 7 7 0 -1.836178 2.723550 -0.423190 8 7 0 -3.642126 3.569108 0.631535 9 7 0 8.616239 1.014771 -1.665552 10 6 0 -1.510491 -0.227554 -0.142375 11 6 0 -0.881039 -1.589878 0.279242 12 6 0 -1.350827 0.812451 0.994248 13 6 0 -2.997667 -0.432029 -0.467438 14 6 0 -0.814507 -2.562932 -0.902254 15 6 0 0.484314 -1.420827 0.894350 16 6 0 -3.942818 -0.785169 0.493560 17 6 0 -3.470363 -0.263547 -1.768784 18 6 0 2.651579 -0.990973 1.079630 19 6 0 -5.287139 -0.963897 0.218985 20 6 0 -4.810626 -0.433428 -2.097503 21 6 0 -3.185576 2.525976 1.302896 22 6 0 2.407061 -1.309688 2.386699 23 6 0 -5.697935 -0.780534 -1.092147 24 6 0 3.945298 -0.575424 0.504098 25 6 0 -2.786457 3.642787 -0.416335 26 6 0 5.143804 -0.717446 1.213481 27 6 0 3.977987 -0.023291 -0.781824 28 6 0 6.346660 -0.308273 0.660776 29 6 0 5.176087 0.387300 -1.344865 30 6 0 6.366437 0.247987 -0.623229 31 6 0 7.610784 0.671990 -1.200512 32 1 0 -1.537711 -2.008188 1.047605 33 1 0 -0.294330 1.072331 1.085259 34 1 0 -1.710218 0.424377 1.946367 35 1 0 -0.148940 -2.172599 -1.672721 36 1 0 -1.807678 -2.710426 -1.333155 37 1 0 -0.435153 -3.531227 -0.567336 38 1 0 -0.997078 1.175209 -1.371434 39 1 0 -2.754316 0.001170 -2.537037 40 1 0 -5.985200 -1.234252 1.000765 41 1 0 -5.166131 -0.300283 -3.111879 42 1 0 -3.593544 2.113607 2.214358 43 1 0 3.090675 -1.315304 3.222508 44 1 0 -2.856896 4.391227 -1.192109 45 1 0 5.146258 -1.163079 2.202248 46 1 0 3.049871 0.079867 -1.331588 47 1 0 7.271368 -0.422701 1.214848 48 1 0 5.194686 0.816725 -2.340136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443045 0.000000 3 F 8.743285 4.676590 0.000000 4 O 4.605407 4.266534 6.290535 0.000000 5 N 5.066752 3.481434 6.087452 2.960042 0.000000 6 N 2.560455 5.323807 8.701379 3.096023 4.796473 7 N 5.960398 4.621194 6.403638 2.830847 1.353013 8 N 7.148927 4.674361 5.975301 4.776634 2.188781 9 N 9.351759 12.796461 15.735658 9.472013 11.021313 10 C 3.851088 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123270 6.368278 2.390936 3.829435 12 C 3.658226 2.931279 6.372478 2.405505 1.448654 13 C 5.009074 2.370808 4.132867 2.418774 2.855207 14 C 3.924379 4.149413 6.405570 2.812792 5.018130 15 C 1.746809 4.154143 7.832642 3.017668 4.305178 16 C 5.227581 1.353762 3.587325 3.733145 3.357727 17 C 6.243764 3.614425 3.609843 2.744776 3.626943 18 C 2.535818 6.239721 9.955890 4.363785 5.637292 19 C 6.533487 2.333978 2.342982 4.863179 4.387728 20 C 7.389978 4.108542 2.353320 4.132244 4.599201 21 C 5.931080 3.538578 5.813644 4.191208 1.341681 22 C 1.716823 5.997332 10.136342 5.113723 5.851193 23 C 7.488408 3.588989 1.339461 4.989018 4.894472 24 C 3.983693 7.611408 11.107690 5.144625 6.581710 25 C 7.093387 5.156891 6.301888 4.038369 2.088110 26 C 4.710919 8.714475 12.415243 6.526077 7.761042 27 C 4.967473 8.005161 11.027490 4.824525 6.581278 28 C 6.084588 9.979821 13.511963 7.437805 8.762370 29 C 6.286454 9.364383 12.243223 5.993425 7.732781 30 C 6.762836 10.273241 13.435568 7.210821 8.751226 31 C 8.194577 11.665087 14.695556 8.437716 9.987389 32 H 2.779034 2.381533 6.067894 3.302795 4.077922 33 H 3.339772 3.899867 7.421092 2.562092 2.075129 34 H 3.327072 2.309031 6.395696 3.350387 2.059503 35 H 4.385490 4.992467 6.959864 2.519687 5.193943 36 H 4.792720 3.969984 5.478152 3.099269 5.152522 37 H 3.834271 4.668209 7.096910 3.841212 5.928412 38 H 5.211164 4.581486 6.361590 0.972318 2.492374 39 H 6.448619 4.490774 4.494517 2.324288 3.866869 40 H 6.940298 2.571228 2.606957 5.834924 5.072635 41 H 8.342759 5.191402 2.596015 4.751947 5.410389 42 H 5.805472 3.106772 5.821943 4.844712 2.128835 43 H 2.454236 6.804476 11.093929 6.153118 6.665302 44 H 8.042168 6.160211 6.756819 4.640636 3.128828 45 H 4.446121 8.708009 12.661337 7.039747 8.056012 46 H 4.891279 7.368296 10.096511 3.867734 5.865923 47 H 6.788083 10.848368 14.510088 8.485797 9.698917 48 H 7.106957 9.826688 12.352699 6.131550 7.994460 6 7 8 9 10 6 N 0.000000 7 N 5.123562 0.000000 8 N 6.967686 2.255851 0.000000 9 N 7.609552 10.663789 12.730623 0.000000 10 C 3.197268 2.982272 4.422380 10.315721 0.000000 11 C 2.488972 4.473407 5.861984 10.038163 1.558813 12 C 3.532722 2.428373 3.602883 10.317843 1.548875 13 C 4.647925 3.362841 4.199068 11.764842 1.535959 14 C 3.030569 5.405572 6.924583 10.115411 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545181 16 C 5.505948 4.193981 4.366827 12.869789 2.575183 17 C 5.471189 3.661138 4.525514 12.154451 2.547076 18 C 1.378694 6.016320 7.784976 6.865581 4.404422 19 C 6.838833 5.091050 4.839876 14.169351 3.864693 20 C 6.810629 4.649427 4.983305 13.511646 3.841328 21 C 6.033567 2.199838 1.321850 12.262881 3.532229 22 C 2.313115 6.493656 7.967177 7.770311 4.786903 23 C 7.377813 5.257307 5.110461 14.437710 4.329266 24 C 2.456036 6.720755 8.646524 5.390157 5.504958 25 C 6.433096 1.322148 1.354853 11.768114 4.084444 26 C 3.735051 7.952314 9.793149 4.831895 6.808670 27 C 2.834908 6.440362 8.542191 4.834452 5.529377 28 C 4.871589 8.793507 10.714980 3.509022 7.898505 29 C 4.217826 7.448450 9.580759 3.511582 6.821609 30 C 5.066451 8.570374 10.619586 2.595381 7.905906 31 C 6.468037 9.698362 11.763404 1.159612 9.226402 32 H 3.327088 4.964037 5.975609 10.936279 2.141833 33 H 2.941002 2.716475 4.200892 9.325691 2.162367 34 H 3.963708 3.304068 3.917957 10.955831 2.197213 35 H 2.798414 5.327324 7.104867 9.326722 2.824709 36 H 4.063841 5.509714 6.830648 11.074548 2.769645 37 H 3.273956 6.411387 7.882685 10.188222 3.500171 38 H 3.758866 2.000153 4.091321 9.619154 1.934405 39 H 5.238658 3.566887 4.853683 11.448860 2.708103 40 H 7.575185 5.908150 5.357107 15.012308 4.726863 41 H 7.550836 5.240344 5.595349 13.920307 4.710303 42 H 6.355531 3.227542 2.150855 12.858458 3.921012 43 H 3.355244 7.340118 8.712131 7.736552 5.803134 44 H 7.158282 2.101011 2.148987 11.969019 4.924214 45 H 4.091349 8.411493 10.104277 5.634153 7.119323 46 H 2.461081 5.629184 7.798171 5.654205 4.722884 47 H 5.835860 9.773917 11.635254 3.488797 8.888261 48 H 4.850077 7.532842 9.720889 3.493038 7.133026 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908653 3.081558 0.000000 15 C 1.507025 2.892275 3.867348 2.493818 0.000000 16 C 3.173009 3.085692 1.393390 3.859413 4.490456 17 C 3.557831 3.644797 1.394750 3.618233 4.906225 18 C 3.671334 4.390773 5.883860 4.290999 2.217237 19 C 4.450753 4.387595 2.448620 4.880423 5.828771 20 C 4.735816 4.804305 2.438019 4.683201 6.161374 21 C 4.826905 2.529374 3.452417 6.031720 5.404836 22 C 3.915543 4.534768 6.174744 4.771408 2.436475 23 C 5.073286 5.078188 2.793414 5.202006 6.525055 24 C 4.936922 5.496852 7.012075 5.346377 3.584049 25 C 5.612062 3.472979 4.080607 6.529599 6.168957 26 C 6.158951 6.675993 8.318083 6.586625 4.723075 27 C 5.214422 5.678835 6.994688 5.425153 4.119274 28 C 7.350354 7.785791 9.413003 7.668694 5.971552 29 C 6.575388 6.946425 8.261442 6.692308 5.504193 30 C 7.531143 7.905127 9.390055 7.716546 6.299791 31 C 8.911609 9.227523 10.690907 9.029906 7.717183 32 H 1.093884 2.827326 2.628897 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175635 2.618887 34 H 2.743003 1.089171 2.866602 4.223855 3.054093 35 H 2.164646 4.179448 3.549301 1.090393 2.748823 36 H 2.171201 4.246903 2.712311 1.092620 3.446458 37 H 2.164334 4.705798 4.022621 1.092554 2.726854 38 H 3.222407 2.419336 2.720805 3.771891 3.750694 39 H 3.737918 3.885606 2.128409 3.606937 4.928004 40 H 5.167159 5.066207 3.424111 5.667711 6.473079 41 H 5.614693 5.714456 3.422377 5.379466 7.016625 42 H 4.981783 2.865563 3.745312 6.269476 5.555499 43 H 4.951032 5.405500 7.173826 5.815556 3.496366 44 H 6.468578 4.456011 4.879422 7.253667 7.021180 45 H 6.341010 6.897398 8.601463 6.865001 4.848788 46 H 4.564523 5.031137 6.130376 4.701290 3.713350 47 H 8.288510 8.713009 10.405924 8.628099 6.867538 48 H 7.040406 7.345875 8.495942 7.042725 6.136460 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791228 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129547 2.423753 0.000000 21 C 3.491722 4.159057 6.818442 4.215524 4.791823 22 C 6.646809 7.273689 1.367406 8.001204 8.542301 23 C 2.365358 2.384783 8.629906 1.386162 1.385113 24 C 7.890911 7.762427 1.475678 9.245003 9.135354 25 C 4.666034 4.190023 7.299444 5.280017 4.851712 26 C 9.115349 9.127091 2.510761 10.481142 10.494473 27 C 8.058922 7.517295 2.482091 9.366372 8.896008 28 C 10.301881 10.113293 3.780892 11.660630 11.493859 29 C 9.375976 8.681267 3.761775 10.665386 10.048607 30 C 10.420911 9.916481 4.270237 11.746651 11.294448 31 C 11.767707 11.135079 5.705980 13.078513 12.502719 32 H 2.754502 3.835486 4.311137 3.979366 4.804533 33 H 4.136651 4.474071 3.596615 5.461208 5.726623 34 H 2.925432 4.168176 4.666875 4.207792 5.167324 35 H 4.583803 3.832174 4.100559 5.607191 4.993643 36 H 3.406219 2.990235 5.353786 4.191199 3.845341 37 H 4.579307 4.618842 4.323575 5.545380 5.575171 38 H 3.999833 2.888778 4.900282 5.050725 4.202146 39 H 3.348938 1.083056 6.579387 3.865515 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897325 3.398482 1.083084 42 H 3.389106 4.640200 7.065945 4.039902 5.153719 43 H 7.562951 8.310620 2.211318 8.906874 9.566127 44 H 5.551196 4.730308 8.029456 6.047695 5.283378 45 H 9.256011 9.530183 2.741042 10.622088 10.870133 46 H 7.278541 6.543892 2.668202 8.543971 7.914386 47 H 11.243203 11.149536 4.656573 12.609549 12.527824 48 H 9.699994 8.750800 4.629251 10.935646 10.086031 21 22 23 24 25 21 C 0.000000 22 C 6.867644 0.000000 23 C 4.793870 8.835911 0.000000 24 C 7.817040 2.539587 9.776604 0.000000 25 C 2.088616 7.704326 5.338464 7.997314 0.000000 26 C 8.939035 3.035944 11.084367 1.399933 9.195487 27 C 7.884254 3.763265 9.710468 1.399827 7.702689 28 C 9.965381 4.416116 12.180642 2.421252 10.009240 29 C 9.027845 4.946902 10.939472 2.420815 8.652311 30 C 10.007005 5.211783 12.117211 2.794779 9.764372 31 C 11.236802 6.623735 13.388188 4.230547 10.841735 32 H 4.831074 4.224015 4.836644 5.693118 5.969590 33 H 3.243417 3.829527 6.113358 4.585552 3.882361 34 H 2.647160 4.489194 5.156187 5.921537 4.135071 35 H 6.336565 4.874079 5.750326 4.904313 6.507974 36 H 6.022232 5.793393 4.349329 6.405502 6.493219 37 H 6.910304 4.662589 5.961426 5.391946 7.551020 38 H 3.710274 5.646808 5.099116 5.568610 3.194219 39 H 4.615812 7.252678 3.371002 7.380094 4.214237 40 H 4.697712 8.506266 2.160709 9.964714 6.002137 41 H 5.603622 9.413102 2.143075 9.806586 5.336348 42 H 1.080393 6.910565 4.872113 8.184742 3.148067 43 H 7.604714 1.079786 9.805197 2.944072 8.506735 44 H 3.132450 8.545030 5.901576 8.591541 1.080254 45 H 9.156277 2.749312 11.340013 2.161332 9.637494 46 H 7.197552 4.021159 8.793277 2.144979 6.898900 47 H 10.865088 5.081482 13.177750 3.404590 10.970360 48 H 9.296344 5.885189 11.079616 3.404221 8.682528 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807068 6.140811 8.074816 7.519133 8.387942 33 H 5.726521 4.789476 6.796250 6.024968 6.925626 34 H 6.987024 6.324485 8.191630 7.632482 8.477399 35 H 6.201675 4.737590 7.149388 5.917473 7.029283 36 H 7.666840 6.403014 8.731513 7.639962 8.721947 37 H 6.497187 5.641580 7.608461 6.888063 7.781209 38 H 6.926353 5.151245 7.762802 6.223301 7.459284 39 H 8.772862 6.957391 9.651401 8.028802 9.322646 40 H 11.143028 10.193584 12.371250 11.519798 12.545810 41 H 11.188277 9.440381 12.115170 10.514589 11.810763 42 H 9.238932 8.418523 10.348274 9.620532 10.523006 43 H 2.934104 4.300151 4.263570 5.301764 5.288118 44 H 9.792681 8.146896 10.498758 8.976835 10.127188 45 H 1.084553 3.401273 2.132556 3.871250 3.385745 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148097 3.405604 1.084120 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238681 3.322199 0.000000 34 H 9.840998 2.599019 1.779351 0.000000 35 H 8.278163 3.058740 4.261122 4.720134 0.000000 36 H 10.008284 2.496806 4.737953 4.537813 1.776506 37 H 9.099728 2.478571 4.893224 4.857086 1.774729 38 H 8.624253 4.034606 2.557299 3.475646 3.466689 39 H 10.472421 4.285709 4.507765 4.622787 3.501471 40 H 13.904322 4.514568 6.141129 4.681953 6.487677 41 H 12.955625 5.777860 6.575293 6.168818 5.545173 42 H 11.801549 4.751521 3.639221 2.544058 6.733962 43 H 6.629015 5.160645 4.661212 5.263421 5.932397 44 H 11.108786 6.907175 4.771605 5.186598 7.116728 45 H 4.584773 6.835412 5.987046 7.042496 6.638798 46 H 4.601056 5.573728 4.243797 5.789829 3.927132 47 H 2.673484 8.952185 7.713087 9.051052 8.152372 48 H 2.675299 8.048732 6.475181 8.136691 6.159208 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969471 4.807585 0.000000 39 H 3.114194 4.662195 2.413480 0.000000 40 H 5.007791 6.207903 6.026126 4.947821 0.000000 41 H 4.500206 6.268640 4.752602 2.497633 4.296163 42 H 6.248637 7.041122 4.525498 5.267110 4.289637 43 H 6.833323 5.630692 6.634508 8.310800 9.344208 44 H 7.180127 8.307854 3.719388 4.592597 6.800074 45 H 7.953023 6.665648 7.481936 9.286300 11.196338 46 H 5.601921 5.076364 4.192751 5.928566 9.423338 47 H 9.703354 8.498799 8.809619 10.713107 13.283112 48 H 7.904929 7.330934 6.277327 7.993155 11.847278 41 42 43 44 45 41 H 0.000000 42 H 6.055469 0.000000 43 H 10.456079 7.579748 0.000000 44 H 5.570310 4.163439 9.350237 0.000000 45 H 11.633130 9.333860 2.299896 10.316125 0.000000 46 H 8.415262 7.800307 4.763188 7.314175 4.292755 47 H 13.169166 11.201705 4.722884 11.469484 2.457481 48 H 10.449393 9.982900 6.317865 8.883861 4.955323 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629034 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416291094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994580682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000025 -0.000001858 -0.000001271 2 9 0.000000015 -0.000001211 -0.000000479 3 9 -0.000000007 0.000000961 -0.000000202 4 8 0.000000072 0.000000751 0.000000293 5 7 -0.000000141 -0.000000680 0.000001329 6 7 0.000000146 -0.000000207 -0.000000631 7 7 0.000000051 0.000000137 0.000001833 8 7 0.000000195 -0.000000331 0.000002884 9 7 -0.000000073 0.000001223 0.000000357 10 6 0.000000104 0.000000068 0.000000035 11 6 -0.000000122 -0.000000057 -0.000000959 12 6 0.000000217 -0.000000687 0.000000632 13 6 -0.000000093 0.000000350 -0.000000254 14 6 0.000000026 0.000000442 -0.000001913 15 6 0.000000141 -0.000000656 -0.000000898 16 6 -0.000000035 -0.000000467 0.000000052 17 6 -0.000000215 0.000001308 -0.000000015 18 6 -0.000000168 -0.000000736 -0.000000908 19 6 0.000000080 -0.000000161 -0.000000365 20 6 -0.000000154 0.000001447 0.000000088 21 6 0.000000146 -0.000000797 0.000002025 22 6 0.000000284 -0.000001738 -0.000000873 23 6 -0.000000043 0.000000784 -0.000000369 24 6 0.000000093 -0.000000409 -0.000000486 25 6 -0.000000279 0.000000162 0.000003148 26 6 0.000000199 -0.000000795 -0.000000698 27 6 -0.000000063 0.000000591 -0.000000384 28 6 -0.000000131 -0.000000553 -0.000000290 29 6 -0.000000027 0.000000861 0.000000233 30 6 0.000000082 0.000000584 -0.000000280 31 6 -0.000000224 0.000000749 0.000000210 32 1 0.000000136 -0.000000762 -0.000001281 33 1 0.000000060 -0.000000792 0.000000908 34 1 0.000000003 -0.000001477 0.000000469 35 1 -0.000000059 0.000001198 -0.000001448 36 1 -0.000000015 0.000000925 -0.000001727 37 1 -0.000000039 0.000000415 -0.000002386 38 1 -0.000000123 0.000001018 0.000001015 39 1 -0.000000092 0.000001741 0.000000247 40 1 0.000000051 -0.000000750 -0.000000482 41 1 -0.000000164 0.000002165 0.000000125 42 1 0.000000025 -0.000001497 0.000001725 43 1 0.000000183 -0.000002246 -0.000001050 44 1 -0.000000040 0.000000788 0.000003320 45 1 0.000000096 -0.000001535 -0.000001018 46 1 -0.000000029 0.000000901 -0.000000002 47 1 0.000000085 -0.000000823 -0.000000585 48 1 -0.000000128 0.000001657 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000096 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 19 86 DE= 2.27D-12 DEPred=-5.55D-11 R=-4.10D-02 Trust test=-4.10D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00174 0.00272 0.00320 0.00363 0.00605 Eigenvalues --- 0.00653 0.01028 0.01280 0.01510 0.01618 Eigenvalues --- 0.01783 0.01840 0.02025 0.02088 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02204 0.02210 Eigenvalues --- 0.02212 0.02224 0.02236 0.02250 0.02272 Eigenvalues --- 0.02280 0.02287 0.02349 0.02428 0.02505 Eigenvalues --- 0.02541 0.02855 0.03165 0.03617 0.03895 Eigenvalues --- 0.04958 0.05144 0.05312 0.05589 0.05632 Eigenvalues --- 0.05708 0.05787 0.06425 0.06554 0.06896 Eigenvalues --- 0.08155 0.08233 0.08428 0.09379 0.12470 Eigenvalues --- 0.13847 0.15078 0.15180 0.15967 0.15993 Eigenvalues --- 0.15999 0.16001 0.16004 0.16018 0.16032 Eigenvalues --- 0.16074 0.16127 0.16178 0.16392 0.17403 Eigenvalues --- 0.18070 0.19392 0.20390 0.21960 0.22192 Eigenvalues --- 0.22752 0.22834 0.23106 0.23941 0.24167 Eigenvalues --- 0.24246 0.24675 0.24879 0.25024 0.25062 Eigenvalues --- 0.25278 0.25834 0.25934 0.27145 0.27730 Eigenvalues --- 0.28825 0.29870 0.30405 0.31393 0.31658 Eigenvalues --- 0.32625 0.32892 0.33632 0.34152 0.34522 Eigenvalues --- 0.34593 0.34750 0.34837 0.34955 0.35219 Eigenvalues --- 0.35469 0.35496 0.35510 0.35643 0.35691 Eigenvalues --- 0.35768 0.35894 0.36018 0.36213 0.36427 Eigenvalues --- 0.36947 0.40701 0.41868 0.42236 0.42745 Eigenvalues --- 0.43106 0.43561 0.44572 0.45903 0.46551 Eigenvalues --- 0.46739 0.47168 0.47408 0.47810 0.47914 Eigenvalues --- 0.48160 0.49873 0.50650 0.50918 0.51975 Eigenvalues --- 0.52860 0.53415 0.54823 0.55929 0.61563 Eigenvalues --- 0.63326 0.65352 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.60893442D-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: 0.59083 0.40917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.774765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752265 -1.716845 2.594908 2 9 0 -3.549020 -0.961890 1.776661 3 9 0 -6.994103 -0.947370 -1.385882 4 8 0 -0.814745 0.224932 -1.275963 5 7 0 -2.101912 2.015409 0.698686 6 7 0 1.550929 -1.060913 0.252299 7 7 0 -1.836189 2.723549 -0.423175 8 7 0 -3.642117 3.569123 0.631571 9 7 0 8.616248 1.014739 -1.665563 10 6 0 -1.510495 -0.227555 -0.142375 11 6 0 -0.881036 -1.589879 0.279235 12 6 0 -1.350840 0.812443 0.994255 13 6 0 -2.997670 -0.432034 -0.467442 14 6 0 -0.814496 -2.562925 -0.902269 15 6 0 0.484315 -1.420823 0.894346 16 6 0 -3.942821 -0.785187 0.493552 17 6 0 -3.470366 -0.263535 -1.768785 18 6 0 2.651578 -0.990963 1.079628 19 6 0 -5.287140 -0.963916 0.218975 20 6 0 -4.810629 -0.433415 -2.097506 21 6 0 -3.185576 2.525980 1.302920 22 6 0 2.407055 -1.309660 2.386701 23 6 0 -5.697937 -0.780537 -1.092155 24 6 0 3.945299 -0.575422 0.504095 25 6 0 -2.786457 3.642798 -0.416305 26 6 0 5.143799 -0.717402 1.213498 27 6 0 3.977998 -0.023338 -0.781848 28 6 0 6.346657 -0.308239 0.660791 29 6 0 5.176100 0.387243 -1.344891 30 6 0 6.366443 0.247971 -0.623236 31 6 0 7.610792 0.671964 -1.200521 32 1 0 -1.537707 -2.008197 1.047593 33 1 0 -0.294344 1.072324 1.085276 34 1 0 -1.710237 0.424360 1.946368 35 1 0 -0.148927 -2.172585 -1.672729 36 1 0 -1.807665 -2.710418 -1.333175 37 1 0 -0.435142 -3.531221 -0.567354 38 1 0 -0.997082 1.175218 -1.371422 39 1 0 -2.754320 0.001193 -2.537035 40 1 0 -5.985201 -1.234283 1.000751 41 1 0 -5.166135 -0.300258 -3.111881 42 1 0 -3.593542 2.113610 2.214383 43 1 0 3.090665 -1.315264 3.222514 44 1 0 -2.856891 4.391244 -1.192074 45 1 0 5.146246 -1.162995 2.202283 46 1 0 3.049887 0.079789 -1.331626 47 1 0 7.271360 -0.422634 1.214878 48 1 0 5.194705 0.816630 -2.340179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443032 0.000000 3 F 8.743283 4.676589 0.000000 4 O 4.605395 4.266534 6.290536 0.000000 5 N 5.066725 3.481445 6.087448 2.960041 0.000000 6 N 2.560455 5.323811 8.701385 3.096028 4.796484 7 N 5.960371 4.621204 6.403634 2.830844 1.353013 8 N 7.148898 4.674396 5.975335 4.776644 2.188782 9 N 9.351760 12.796473 15.735665 9.472023 11.021341 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123266 6.368282 2.390936 3.829436 12 C 3.658202 2.931281 6.372473 2.405505 1.448654 13 C 5.009066 2.370808 4.132866 2.418775 2.855208 14 C 3.924390 4.149409 6.405579 2.812791 5.018131 15 C 1.746809 4.154141 7.832645 3.017665 4.305176 16 C 5.227572 1.353762 3.587325 3.733146 3.357732 17 C 6.243760 3.614426 3.609843 2.744777 3.626937 18 C 2.535818 6.239721 9.955893 4.363783 5.637291 19 C 6.533481 2.333978 2.342982 4.863179 4.387731 20 C 7.389976 4.108542 2.353320 4.132245 4.599194 21 C 5.931053 3.538609 5.813665 4.191217 1.341681 22 C 1.716823 5.997326 10.136341 5.113714 5.851176 23 C 7.488405 3.588989 1.339461 4.989019 4.894469 24 C 3.983694 7.611412 11.107695 5.144628 6.581719 25 C 7.093359 5.156913 6.301905 4.038375 2.088110 26 C 4.710919 8.714473 12.415246 6.526075 7.761032 27 C 4.967475 8.005176 11.027497 4.824539 6.581320 28 C 6.084588 9.979822 13.511967 7.437807 8.762368 29 C 6.286456 9.364398 12.243231 5.993440 7.732825 30 C 6.762837 10.273251 13.435575 7.210828 8.751248 31 C 8.194577 11.665097 14.695563 8.437725 9.987414 32 H 2.779036 2.381528 6.067900 3.302795 4.077925 33 H 3.339737 3.899866 7.421089 2.562097 2.075129 34 H 3.327053 2.309028 6.395684 3.350387 2.059503 35 H 4.385496 4.992465 6.959876 2.519688 5.193944 36 H 4.792731 3.969981 5.478162 3.099265 5.152522 37 H 3.834292 4.668201 7.096918 3.841212 5.928413 38 H 5.211144 4.581490 6.361592 0.972319 2.492372 39 H 6.448615 4.490774 4.494517 2.324288 3.866859 40 H 6.940292 2.571228 2.606956 5.834925 5.072640 41 H 8.342759 5.191402 2.596015 4.751949 5.410379 42 H 5.805448 3.106812 5.821969 4.844722 2.128836 43 H 2.454236 6.804468 11.093927 6.153107 6.665279 44 H 8.042139 6.160233 6.756839 4.640641 3.128827 45 H 4.446120 8.707999 12.661339 7.039741 8.055982 46 H 4.891281 7.368318 10.096521 3.867757 5.865988 47 H 6.788083 10.848365 14.510091 8.485795 9.698903 48 H 7.106959 9.826710 12.352709 6.131570 7.994523 6 7 8 9 10 6 N 0.000000 7 N 5.123571 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663817 12.730641 0.000000 10 C 3.197275 2.982271 4.422394 10.315731 0.000000 11 C 2.488972 4.473406 5.861997 10.038161 1.558814 12 C 3.532736 2.428374 3.602885 10.317868 1.548875 13 C 4.647931 3.362841 4.199095 11.764852 1.535959 14 C 3.030561 5.405570 6.924602 10.115396 2.552607 15 C 1.295926 4.929140 6.480436 8.866422 2.545180 16 C 5.505952 4.193985 4.366862 12.869799 2.575183 17 C 5.471197 3.661130 4.525536 12.154460 2.547077 18 C 1.378694 6.016317 7.784969 6.865581 4.404422 19 C 6.838838 5.091053 4.839915 14.169360 3.864693 20 C 6.810636 4.649419 4.983331 13.511653 3.841329 21 C 6.033579 2.199837 1.321850 12.262903 3.532242 22 C 2.313115 6.493635 7.967151 7.770312 4.786896 23 C 7.377819 5.257304 5.110496 14.437718 4.329266 24 C 2.456036 6.720762 8.646525 5.390157 5.504963 25 C 6.433106 1.322148 1.354853 11.768136 4.084453 26 C 3.735053 7.952300 9.793124 4.831895 6.808669 27 C 2.834905 6.440404 8.542229 4.834451 5.529392 28 C 4.871591 8.793503 10.714962 3.509022 7.898507 29 C 4.217824 7.448495 9.580799 3.511581 6.821625 30 C 5.066450 8.570396 10.619598 2.595381 7.905916 31 C 6.468036 9.698387 11.763420 1.159612 9.226412 32 H 3.327088 4.964038 5.975627 10.936278 2.141834 33 H 2.941018 2.716478 4.200885 9.325722 2.162368 34 H 3.963724 3.304068 3.917956 10.955861 2.197212 35 H 2.798402 5.327323 7.104885 9.326702 2.824711 36 H 4.063834 5.509710 6.830672 11.074531 2.769643 37 H 3.273947 6.411385 7.882702 10.188203 3.500171 38 H 3.758871 2.000150 4.091329 9.619167 1.934405 39 H 5.238666 3.566874 4.853697 11.448867 2.708103 40 H 7.575189 5.908156 5.357149 15.012317 4.726864 41 H 7.550844 5.240333 5.595370 13.920314 4.710303 42 H 6.355545 3.227542 2.150854 12.858479 3.921027 43 H 3.355244 7.340092 8.712094 7.736554 5.803125 44 H 7.158289 2.101010 2.148987 11.969039 4.924221 45 H 4.091353 8.411460 10.104227 5.634152 7.119317 46 H 2.461076 5.629252 7.798237 5.654204 4.722907 47 H 5.835863 9.773901 11.635221 3.488798 8.888260 48 H 4.850074 7.532909 9.720954 3.493037 7.133048 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908654 3.081561 0.000000 15 C 1.507025 2.892274 3.867349 2.493818 0.000000 16 C 3.173009 3.085691 1.393390 3.859414 4.490456 17 C 3.557837 3.644792 1.394750 3.618244 4.906229 18 C 3.671334 4.390776 5.883862 4.290997 2.217237 19 C 4.450754 4.387592 2.448620 4.880426 5.828772 20 C 4.735822 4.804299 2.438019 4.683213 6.161379 21 C 4.826917 2.529375 3.452439 6.031735 5.404839 22 C 3.915544 4.534755 6.174740 4.771414 2.436475 23 C 5.073290 5.078183 2.793414 5.202014 6.525058 24 C 4.936922 5.496864 7.012080 5.346371 3.584050 25 C 5.612069 3.472980 4.080623 6.529609 6.168956 26 C 6.158953 6.675989 8.318084 6.586631 4.723077 27 C 5.214419 5.678872 6.994700 5.425127 4.119273 28 C 7.350356 7.785794 9.413006 7.668695 5.971553 29 C 6.575385 6.946463 8.261455 6.692283 5.504192 30 C 7.531142 7.905148 9.390063 7.716533 6.299791 31 C 8.911608 9.227547 10.690916 9.029892 7.717182 32 H 1.093884 2.827326 2.628900 2.152375 2.111177 33 H 2.842752 1.091791 3.461502 4.175635 2.618883 34 H 2.743004 1.089171 2.866595 4.223856 3.054098 35 H 2.164646 4.179449 3.549306 1.090393 2.748820 36 H 2.171201 4.246901 2.712313 1.092620 3.446458 37 H 2.164334 4.705798 4.022622 1.092554 2.726856 38 H 3.222406 2.419335 2.720807 3.771890 3.750689 39 H 3.737924 3.885601 2.128408 3.606948 4.928008 40 H 5.167159 5.066205 3.424111 5.667712 6.473079 41 H 5.614700 5.714449 3.422377 5.379480 7.016630 42 H 4.981799 2.865565 3.745337 6.269497 5.555505 43 H 4.951032 5.405482 7.173820 5.815563 3.496366 44 H 6.468584 4.456012 4.879438 7.253677 7.021177 45 H 6.341016 6.897378 8.601459 6.865020 4.848792 46 H 4.564517 5.031193 6.130393 4.701249 3.713347 47 H 8.288513 8.713003 10.405924 8.628107 6.867540 48 H 7.040401 7.345926 8.495959 7.042690 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791231 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491751 4.159072 6.818439 4.215553 4.791839 22 C 6.646804 7.273687 1.367406 8.001201 8.542300 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890915 7.762432 1.475678 9.245007 9.135359 25 C 4.666055 4.190033 7.299437 5.280039 4.851724 26 C 9.115349 9.127095 2.510761 10.481142 10.494477 27 C 8.058934 7.517305 2.482092 9.366382 8.896016 28 C 10.301883 10.113298 3.780892 11.660632 11.493864 29 C 9.375989 8.681277 3.761775 10.665397 10.048615 30 C 10.420919 9.916488 4.270237 11.746659 11.294455 31 C 11.767716 11.135086 5.705980 13.078521 12.502726 32 H 2.754503 3.835493 4.311137 3.979369 4.804541 33 H 4.136649 4.474070 3.596616 5.461205 5.726621 34 H 2.925424 4.168167 4.666885 4.207782 5.167313 35 H 4.583806 3.832187 4.100552 5.607197 4.993658 36 H 3.406220 2.990245 5.353783 4.191203 3.845353 37 H 4.579305 4.618851 4.323575 5.545381 5.575182 38 H 3.999837 2.888779 4.900276 5.050729 4.202148 39 H 3.348938 1.083056 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640566 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389142 4.640218 7.065944 4.039938 5.153739 43 H 7.562945 8.310616 2.211318 8.906869 9.566124 44 H 5.551217 4.730319 8.029447 6.047719 5.283392 45 H 9.256005 9.530185 2.741043 10.622085 10.870136 46 H 7.278558 6.543904 2.668202 8.543986 7.914396 47 H 11.243202 11.149540 4.656573 12.609549 12.527828 48 H 9.700012 8.750812 4.629251 10.935661 10.086041 21 22 23 24 25 21 C 0.000000 22 C 6.867622 0.000000 23 C 4.793892 8.835910 0.000000 24 C 7.817045 2.539587 9.776609 0.000000 25 C 2.088616 7.704301 5.338481 7.997316 0.000000 26 C 8.939016 3.035942 11.084370 1.399933 9.195465 27 C 7.884292 3.763268 9.710476 1.399827 7.702728 28 C 9.965369 4.416115 12.180646 2.421252 10.009226 29 C 9.027885 4.946905 10.939481 2.420815 8.652353 30 C 10.007021 5.211784 12.117218 2.794779 9.764387 31 C 11.236821 6.623736 13.388195 4.230547 10.841754 32 H 4.831089 4.224016 4.836650 5.693118 5.969600 33 H 3.243409 3.829505 6.113355 4.585566 3.882359 34 H 2.647159 4.489189 5.156175 5.921555 4.135071 35 H 6.336580 4.874080 5.750337 4.904302 6.507984 36 H 6.022250 5.793399 4.349339 6.405495 6.493230 37 H 6.910318 4.662603 5.961433 5.391940 7.551029 38 H 3.710279 5.646792 5.099118 5.568612 3.194224 39 H 4.615819 7.252676 3.371002 7.380099 4.214240 40 H 4.697743 8.506263 2.160709 9.964718 6.002161 41 H 5.603633 9.413103 2.143075 9.806591 5.336356 42 H 1.080393 6.910545 4.872141 8.184748 3.148067 43 H 7.604682 1.079786 9.805194 2.944072 8.506700 44 H 3.132450 8.545002 5.901596 8.591540 1.080254 45 H 9.156235 2.749307 11.340013 2.161332 9.637450 46 H 7.197616 4.021163 8.793288 2.144979 6.898968 47 H 10.865062 5.081480 13.177752 3.404590 10.970332 48 H 9.296406 5.885192 11.079628 3.404221 8.682596 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807070 6.140808 8.074817 7.519130 8.387941 33 H 5.726514 4.789523 6.796252 6.025015 6.925652 34 H 6.987027 6.324525 8.191640 7.632523 8.477426 35 H 6.201678 4.737556 7.149385 5.917441 7.029265 36 H 7.666845 6.402988 8.731514 7.639935 8.721933 37 H 6.497199 5.641547 7.608466 6.888030 7.781194 38 H 6.926344 5.151267 7.762798 6.223325 7.459294 39 H 8.772866 6.957398 9.651405 8.028811 9.322652 40 H 11.143028 10.193595 12.371251 11.519810 12.545817 41 H 11.188282 9.440387 12.115177 10.514596 11.810769 42 H 9.238914 8.418561 10.348264 9.620571 10.523022 43 H 2.934100 4.300156 4.263567 5.301768 5.288120 44 H 9.792655 8.146933 10.498740 8.976877 10.127200 45 H 1.084553 3.401273 2.132556 3.871250 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238710 3.322196 0.000000 34 H 9.841027 2.599019 1.779351 0.000000 35 H 8.278144 3.058740 4.261124 4.720136 0.000000 36 H 10.008268 2.496808 4.737951 4.537811 1.776506 37 H 9.099710 2.478569 4.893223 4.857086 1.774729 38 H 8.624266 4.034606 2.557303 3.475645 3.466690 39 H 10.472428 4.285715 4.507765 4.622778 3.501487 40 H 13.904331 4.514570 6.141126 4.681945 6.487681 41 H 12.955631 5.777869 6.575291 6.168807 5.545192 42 H 11.801568 4.751542 3.639212 2.544058 6.733980 43 H 6.629016 5.160646 4.661185 5.263412 5.932399 44 H 11.108803 6.907185 4.771604 5.186598 7.116737 45 H 4.584773 6.835416 5.987018 7.042482 6.638814 46 H 4.601056 5.573723 4.243869 5.789884 3.927079 47 H 2.673484 8.952187 7.713078 9.051053 8.152377 48 H 2.675298 8.048728 6.475244 8.136743 6.159164 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969468 4.807585 0.000000 39 H 3.114204 4.662207 2.413478 0.000000 40 H 5.007794 6.207901 6.026130 4.947820 0.000000 41 H 4.500221 6.268655 4.752603 2.497633 4.296163 42 H 6.248662 7.041141 4.525504 5.267122 4.289677 43 H 6.833330 5.630709 6.634487 8.310795 9.344204 44 H 7.180138 8.307863 3.719392 4.592601 6.800100 45 H 7.953041 6.665679 7.481918 9.286303 11.196333 46 H 5.601880 5.076311 4.192792 5.928575 9.423353 47 H 9.703361 8.498814 8.809609 10.713111 13.283111 48 H 7.904891 7.330886 6.277364 7.993166 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055485 0.000000 43 H 10.456077 7.579718 0.000000 44 H 5.570319 4.163439 9.350200 0.000000 45 H 11.633137 9.333819 2.299884 10.316077 0.000000 46 H 8.415270 7.800369 4.763194 7.314242 4.292755 47 H 13.169173 11.201680 4.722880 11.469451 2.457481 48 H 10.449401 9.982960 6.317871 8.883930 4.955323 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407027440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985317837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000160 -0.000001845 -0.000001243 2 9 0.000000072 -0.000001294 -0.000000395 3 9 -0.000000146 0.000000954 -0.000000260 4 8 0.000000089 0.000000946 0.000000352 5 7 -0.000000011 -0.000000388 0.000001507 6 7 -0.000000031 -0.000000102 -0.000000695 7 7 -0.000000061 0.000000213 0.000002008 8 7 0.000000070 -0.000000551 0.000002759 9 7 -0.000000182 0.000001161 0.000000393 10 6 -0.000000141 0.000000031 -0.000000025 11 6 0.000000017 -0.000000134 -0.000001136 12 6 0.000000148 -0.000000794 0.000000739 13 6 -0.000000065 0.000000329 -0.000000082 14 6 -0.000000065 0.000000667 -0.000001636 15 6 0.000000027 -0.000000683 -0.000000932 16 6 0.000000095 -0.000000375 -0.000000352 17 6 0.000000024 0.000001220 0.000000175 18 6 0.000000125 -0.000000818 -0.000000725 19 6 -0.000000075 -0.000000163 -0.000000404 20 6 -0.000000180 0.000001415 -0.000000010 21 6 0.000000069 -0.000000882 0.000002074 22 6 0.000000111 -0.000001699 -0.000001013 23 6 0.000000064 0.000000732 -0.000000134 24 6 0.000000039 -0.000000392 -0.000000598 25 6 0.000000019 0.000000226 0.000002858 26 6 0.000000002 -0.000000814 -0.000000767 27 6 -0.000000026 0.000000512 -0.000000058 28 6 0.000000015 -0.000000406 -0.000000607 29 6 -0.000000024 0.000000924 0.000000121 30 6 -0.000000089 0.000000401 0.000000006 31 6 0.000000109 0.000000899 0.000000089 32 1 0.000000053 -0.000000799 -0.000001243 33 1 0.000000102 -0.000000796 0.000000836 34 1 0.000000092 -0.000001351 0.000000437 35 1 -0.000000072 0.000001161 -0.000001463 36 1 -0.000000066 0.000000907 -0.000001767 37 1 0.000000005 0.000000372 -0.000002439 38 1 -0.000000153 0.000000925 0.000000938 39 1 -0.000000166 0.000001764 0.000000185 40 1 0.000000073 -0.000000721 -0.000000504 41 1 -0.000000144 0.000002168 0.000000124 42 1 0.000000082 -0.000001600 0.000001772 43 1 0.000000157 -0.000002289 -0.000001014 44 1 -0.000000097 0.000000810 0.000003331 45 1 0.000000117 -0.000001587 -0.000000961 46 1 -0.000000089 0.000000942 -0.000000047 47 1 0.000000061 -0.000000860 -0.000000598 48 1 -0.000000113 0.000001662 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000039 Search for a local minimum. Step number 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 87 DE= -7.14D-11 DEPred=-3.77D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00134 0.00286 0.00344 0.00353 0.00604 Eigenvalues --- 0.00664 0.01023 0.01274 0.01510 0.01622 Eigenvalues --- 0.01794 0.01843 0.02020 0.02087 0.02102 Eigenvalues --- 0.02151 0.02166 0.02183 0.02203 0.02211 Eigenvalues --- 0.02213 0.02224 0.02239 0.02250 0.02273 Eigenvalues --- 0.02280 0.02287 0.02353 0.02422 0.02510 Eigenvalues --- 0.02558 0.02858 0.03176 0.03624 0.03902 Eigenvalues --- 0.04952 0.05151 0.05297 0.05590 0.05632 Eigenvalues --- 0.05708 0.05851 0.06427 0.06573 0.06963 Eigenvalues --- 0.08155 0.08196 0.08422 0.09376 0.12490 Eigenvalues --- 0.14080 0.15044 0.15155 0.15964 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16018 0.16031 Eigenvalues --- 0.16079 0.16127 0.16179 0.16384 0.17398 Eigenvalues --- 0.18106 0.19534 0.20621 0.21931 0.22198 Eigenvalues --- 0.22705 0.22867 0.23115 0.23962 0.24159 Eigenvalues --- 0.24274 0.24664 0.24868 0.25014 0.25064 Eigenvalues --- 0.25288 0.25859 0.25939 0.27172 0.27771 Eigenvalues --- 0.28784 0.29786 0.30512 0.31425 0.31696 Eigenvalues --- 0.32576 0.32888 0.33709 0.34169 0.34522 Eigenvalues --- 0.34586 0.34766 0.34843 0.34956 0.35205 Eigenvalues --- 0.35471 0.35497 0.35522 0.35647 0.35687 Eigenvalues --- 0.35767 0.35891 0.36022 0.36245 0.36438 Eigenvalues --- 0.37052 0.40764 0.41918 0.42217 0.42771 Eigenvalues --- 0.43120 0.43640 0.44552 0.45843 0.46572 Eigenvalues --- 0.46730 0.47150 0.47440 0.47812 0.47934 Eigenvalues --- 0.48151 0.50013 0.50431 0.50568 0.52061 Eigenvalues --- 0.52889 0.53448 0.54930 0.55986 0.61563 Eigenvalues --- 0.63427 0.65355 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.31246616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.96982 0.03018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 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0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 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0.00000 0.00308 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D87 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93234 -0.00000 0.00000 -0.00000 -0.00000 -2.93234 D90 0.21107 -0.00000 0.00000 -0.00000 -0.00000 0.21107 D91 0.22478 -0.00000 0.00000 -0.00000 -0.00000 0.22478 D92 -2.91500 0.00000 0.00000 -0.00000 -0.00000 -2.91500 D93 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 -0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02599 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 -0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 -0.00000 0.00000 0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.437997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716880 2.594897 2 9 0 -3.549012 -0.961858 1.776670 3 9 0 -6.994112 -0.947357 -1.385856 4 8 0 -0.814747 0.224918 -1.275980 5 7 0 -2.101895 2.015409 0.698671 6 7 0 1.550925 -1.060915 0.252296 7 7 0 -1.836193 2.723536 -0.423203 8 7 0 -3.642096 3.569129 0.631572 9 7 0 8.616241 1.014779 -1.665536 10 6 0 -1.510492 -0.227560 -0.142386 11 6 0 -0.881039 -1.589886 0.279226 12 6 0 -1.350823 0.812442 0.994238 13 6 0 -2.997671 -0.432033 -0.467442 14 6 0 -0.814503 -2.562934 -0.902275 15 6 0 0.484312 -1.420835 0.894339 16 6 0 -3.942819 -0.785169 0.493560 17 6 0 -3.470372 -0.263550 -1.768786 18 6 0 2.651575 -0.990975 1.079626 19 6 0 -5.287141 -0.963893 0.218993 20 6 0 -4.810638 -0.433426 -2.097498 21 6 0 -3.185544 2.525991 1.302923 22 6 0 2.407053 -1.309690 2.386695 23 6 0 -5.697943 -0.780529 -1.092138 24 6 0 3.945295 -0.575425 0.504099 25 6 0 -2.786457 3.642790 -0.416322 26 6 0 5.143795 -0.717411 1.213500 27 6 0 3.977993 -0.023323 -0.781837 28 6 0 6.346652 -0.308237 0.660799 29 6 0 5.176094 0.387269 -1.344874 30 6 0 6.366438 0.247990 -0.623221 31 6 0 7.610786 0.671995 -1.200500 32 1 0 -1.537713 -2.008200 1.047585 33 1 0 -0.294325 1.072320 1.085245 34 1 0 -1.710211 0.424367 1.946357 35 1 0 -0.148932 -2.172597 -1.672737 36 1 0 -1.807672 -2.710425 -1.333182 37 1 0 -0.435151 -3.531230 -0.567359 38 1 0 -0.997091 1.175202 -1.371449 39 1 0 -2.754328 0.001164 -2.537043 40 1 0 -5.985200 -1.234245 1.000776 41 1 0 -5.166148 -0.300281 -3.111873 42 1 0 -3.593494 2.113631 2.214398 43 1 0 3.090663 -1.315305 3.222507 44 1 0 -2.856904 4.391227 -1.192097 45 1 0 5.146243 -1.163017 2.202279 46 1 0 3.049882 0.079809 -1.331614 47 1 0 7.271355 -0.422637 1.214885 48 1 0 5.194699 0.816669 -2.340156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605408 4.266534 6.290536 0.000000 5 N 5.066741 3.481429 6.087448 2.960043 0.000000 6 N 2.560455 5.323804 8.701384 3.096030 4.796469 7 N 5.960396 4.621182 6.403615 2.830843 1.353013 8 N 7.148910 4.674372 5.975339 4.776651 2.188781 9 N 9.351760 12.796455 15.735670 9.472021 11.021306 10 C 3.851084 2.894397 5.668722 1.404931 2.467396 11 C 2.836571 3.123273 6.368280 2.390936 3.829435 12 C 3.658217 2.931276 6.372476 2.405504 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855207 14 C 3.924382 4.149426 6.405584 2.812787 5.018130 15 C 1.746808 4.154139 7.832642 3.017671 4.305174 16 C 5.227570 1.353762 3.587325 3.733146 3.357723 17 C 6.243760 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239712 9.955892 4.363790 5.637282 19 C 6.533475 2.333978 2.342982 4.863179 4.387724 20 C 7.389972 4.108542 2.353320 4.132245 4.599200 21 C 5.931060 3.538592 5.813679 4.191223 1.341681 22 C 1.716823 5.997318 10.136336 5.113727 5.851181 23 C 7.488399 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611400 11.107695 5.144631 6.581701 25 C 7.093379 5.156888 6.301889 4.038378 2.088110 26 C 4.710919 8.714460 12.415245 6.526080 7.761017 27 C 4.967475 8.005162 11.027500 4.824538 6.581290 28 C 6.084588 9.979808 13.511967 7.437809 8.762347 29 C 6.286456 9.364383 12.243235 5.993437 7.732790 30 C 6.762836 10.273235 13.435578 7.210828 8.751219 31 C 8.194577 11.665081 14.695567 8.437724 9.987381 32 H 2.779034 2.381538 6.067892 3.302794 4.077925 33 H 3.339765 3.899864 7.421091 2.562092 2.075130 34 H 3.327058 2.309027 6.395692 3.350386 2.059503 35 H 4.385490 4.992478 6.959885 2.519684 5.193943 36 H 4.792723 3.970003 5.478170 3.099259 5.152523 37 H 3.834277 4.668220 7.096922 3.841209 5.928413 38 H 5.211168 4.581482 6.361582 0.972319 2.492375 39 H 6.448617 4.490774 4.494517 2.324289 3.866872 40 H 6.940285 2.571228 2.606957 5.834925 5.072630 41 H 8.342754 5.191402 2.596015 4.751949 5.410389 42 H 5.805445 3.106803 5.822000 4.844730 2.128836 43 H 2.454236 6.804459 11.093921 6.153121 6.665288 44 H 8.042163 6.160204 6.756812 4.640644 3.128827 45 H 4.446119 8.707989 12.661336 7.039748 8.055975 46 H 4.891282 7.368304 10.096525 3.867753 5.865954 47 H 6.788082 10.848351 14.510090 8.485799 9.698885 48 H 7.106958 9.826693 12.352716 6.131565 7.994482 6 7 8 9 10 6 N 0.000000 7 N 5.123566 0.000000 8 N 6.967684 2.255851 0.000000 9 N 7.609552 10.663799 12.730602 0.000000 10 C 3.197269 2.982266 4.422396 10.315722 0.000000 11 C 2.488973 4.473403 5.861997 10.038163 1.558813 12 C 3.532716 2.428374 3.602884 10.317834 1.548875 13 C 4.647928 3.362827 4.199096 11.764847 1.535959 14 C 3.030568 5.405564 6.924605 10.115410 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505948 4.193964 4.366851 12.869790 2.575183 17 C 5.471196 3.661123 4.525553 12.154464 2.547077 18 C 1.378694 6.016324 7.784959 6.865581 4.404421 19 C 6.838835 5.091030 4.839905 14.169355 3.864693 20 C 6.810636 4.649409 4.983348 13.511660 3.841329 21 C 6.033560 2.199837 1.321850 12.262856 3.532246 22 C 2.313115 6.493656 7.967153 7.770312 4.786900 23 C 7.377818 5.257286 5.110499 14.437720 4.329266 24 C 2.456036 6.720761 8.646506 5.390157 5.504959 25 C 6.433099 1.322148 1.354853 11.768113 4.084450 26 C 3.735054 7.952304 9.793107 4.831895 6.808665 27 C 2.834905 6.440389 8.542200 4.834452 5.529384 28 C 4.871591 8.793501 10.714938 3.509022 7.898502 29 C 4.217824 7.448476 9.580764 3.511581 6.821615 30 C 5.066451 8.570384 10.619567 2.595381 7.905908 31 C 6.468037 9.698371 11.763384 1.159612 9.226403 32 H 3.327088 4.964034 5.975625 10.936279 2.141834 33 H 2.940994 2.716484 4.200886 9.325679 2.162367 34 H 3.963699 3.304068 3.917954 10.955818 2.197212 35 H 2.798411 5.327317 7.104889 9.326718 2.824711 36 H 4.063840 5.509701 6.830678 11.074545 2.769644 37 H 3.273956 6.411380 7.882704 10.188223 3.500171 38 H 3.758877 2.000150 4.091335 9.619167 1.934404 39 H 5.238667 3.566876 4.853723 11.448877 2.708103 40 H 7.575186 5.908130 5.357130 15.012308 4.726863 41 H 7.550845 5.240326 5.595395 13.920327 4.710303 42 H 6.355520 3.227543 2.150854 12.858421 3.921034 43 H 3.355244 7.340119 8.712099 7.736554 5.803131 44 H 7.158288 2.101010 2.148986 11.969027 4.924217 45 H 4.091353 8.411472 10.104218 5.634152 7.119316 46 H 2.461076 5.629230 7.798206 5.654204 4.722897 47 H 5.835863 9.773902 11.635199 3.488798 8.888255 48 H 4.850074 7.532880 9.720912 3.493037 7.133036 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493818 0.000000 16 C 3.173011 3.085690 1.393390 3.859426 4.490454 17 C 3.557831 3.644797 1.394750 3.618238 4.906227 18 C 3.671335 4.390762 5.883860 4.291000 2.217237 19 C 4.450755 4.387593 2.448620 4.880437 5.828769 20 C 4.735817 4.804304 2.438019 4.683210 6.161376 21 C 4.826918 2.529375 3.452447 6.031740 5.404833 22 C 3.915543 4.534756 6.174740 4.771411 2.436475 23 C 5.073288 5.078186 2.793414 5.202019 6.525056 24 C 4.936922 5.496842 7.012077 5.346378 3.584050 25 C 5.612067 3.472980 4.080613 6.529606 6.168959 26 C 6.158954 6.675971 8.318081 6.586636 4.723077 27 C 5.214419 5.678840 6.994696 5.425140 4.119273 28 C 7.350357 7.785771 9.413003 7.668702 5.971554 29 C 6.575386 6.946428 8.261451 6.692297 5.504192 30 C 7.531143 7.905118 9.390060 7.716545 6.299791 31 C 8.911610 9.227514 10.690912 9.029905 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618882 34 H 2.743002 1.089171 2.866600 4.223856 3.054086 35 H 2.164646 4.179445 3.549311 1.090393 2.748821 36 H 2.171201 4.246903 2.712318 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726855 38 H 3.222407 2.419337 2.720800 3.771886 3.750701 39 H 3.737917 3.885607 2.128408 3.606936 4.928007 40 H 5.167162 5.066204 3.424111 5.667727 6.473077 41 H 5.614694 5.714456 3.422377 5.379473 7.016628 42 H 4.981801 2.865564 3.745354 6.269506 5.555494 43 H 4.951032 5.405487 7.173820 5.815559 3.496365 44 H 6.468582 4.456012 4.879424 7.253672 7.021183 45 H 6.341016 6.897367 8.601458 6.865021 4.848792 46 H 4.564519 5.031157 6.130389 4.701265 3.713347 47 H 8.288514 8.712982 10.405921 8.628113 6.867540 48 H 7.040402 7.345887 8.495954 7.042707 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791232 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491749 4.159093 6.818422 4.215554 4.791862 22 C 6.646800 7.273689 1.367406 8.001195 8.542299 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762435 1.475678 9.245002 9.135362 25 C 4.666034 4.190034 7.299440 5.280016 4.851721 26 C 9.115342 9.127097 2.510761 10.481136 10.494479 27 C 8.058927 7.517308 2.482092 9.366378 8.896021 28 C 10.301876 10.113301 3.780892 11.660627 11.493868 29 C 9.375981 8.681281 3.761775 10.665392 10.048622 30 C 10.420911 9.916492 4.270237 11.746653 11.294461 31 C 11.767707 11.135091 5.705980 13.078516 12.502733 32 H 2.754502 3.835482 4.311137 3.979366 4.804529 33 H 4.136649 4.474072 3.596602 5.461206 5.726623 34 H 2.925428 4.168175 4.666861 4.207788 5.167322 35 H 4.583817 3.832187 4.100557 5.607209 4.993660 36 H 3.406237 2.990238 5.353786 4.191220 3.845349 37 H 4.579316 4.618845 4.323579 5.545392 5.575177 38 H 3.999828 2.888772 4.900292 5.050718 4.202139 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389152 4.640248 7.065917 4.039955 5.153774 43 H 7.562940 8.310618 2.211318 8.906861 9.566124 44 H 5.551192 4.730313 8.029457 6.047688 5.283380 45 H 9.256000 9.530187 2.741043 10.622079 10.870137 46 H 7.278551 6.543908 2.668203 8.543983 7.914402 47 H 11.243195 11.149543 4.656573 12.609543 12.527831 48 H 9.700003 8.750817 4.629251 10.935657 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867616 0.000000 23 C 4.793906 8.835906 0.000000 24 C 7.817018 2.539587 9.776608 0.000000 25 C 2.088616 7.704317 5.338466 7.997311 0.000000 26 C 8.938990 3.035942 11.084369 1.399933 9.195464 27 C 7.884256 3.763268 9.710478 1.399827 7.702711 28 C 9.965337 4.416115 12.180645 2.421252 10.009220 29 C 9.027843 4.946905 10.939484 2.420815 8.652331 30 C 10.006981 5.211784 12.117219 2.794779 9.764371 31 C 11.236777 6.623736 13.388197 4.230547 10.841734 32 H 4.831090 4.224015 4.836642 5.693118 5.969596 33 H 3.243407 3.829515 6.113357 4.585540 3.882362 34 H 2.647157 4.489177 5.156183 5.921523 4.135070 35 H 6.336584 4.874079 5.750345 4.904311 6.507983 36 H 6.022261 5.793396 4.349346 6.405502 6.493226 37 H 6.910321 4.662595 5.961437 5.391949 7.551027 38 H 3.710285 5.646815 5.099108 5.568622 3.194226 39 H 4.615846 7.252681 3.371002 7.380105 4.214253 40 H 4.697737 8.506254 2.160709 9.964711 6.002132 41 H 5.603662 9.413103 2.143075 9.806597 5.336359 42 H 1.080393 6.910526 4.872171 8.184710 3.148067 43 H 7.604678 1.079786 9.805189 2.944073 8.506722 44 H 3.132449 8.545025 5.901572 8.591544 1.080254 45 H 9.156216 2.749307 11.340011 2.161332 9.637457 46 H 7.197578 4.021164 8.793291 2.144979 6.898944 47 H 10.865031 5.081480 13.177751 3.404590 10.970328 48 H 9.296358 5.885193 11.079631 3.404221 8.682565 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140809 8.074818 7.519131 8.387942 33 H 5.726494 4.789481 6.796225 6.024970 6.925614 34 H 6.986997 6.324486 8.191606 7.632481 8.477387 35 H 6.201684 4.737572 7.149394 5.917458 7.029279 36 H 7.666850 6.403000 8.731521 7.639949 8.721945 37 H 6.497206 5.641565 7.608476 6.888050 7.781210 38 H 6.926358 5.151269 7.762808 6.223324 7.459298 39 H 8.772872 6.957406 9.651413 8.028820 9.322661 40 H 11.143020 10.193589 12.371243 11.519803 12.545809 41 H 11.188287 9.440396 12.115184 10.514608 11.810780 42 H 9.238875 8.418516 10.348218 9.620521 10.522972 43 H 2.934099 4.300156 4.263567 5.301769 5.288120 44 H 9.792664 8.146925 10.498745 8.976864 10.127194 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238669 3.322204 0.000000 34 H 9.840985 2.599024 1.779351 0.000000 35 H 8.278160 3.058740 4.261114 4.720132 0.000000 36 H 10.008282 2.496807 4.737950 4.537817 1.776506 37 H 9.099729 2.478570 4.893221 4.857087 1.774729 38 H 8.624267 4.034606 2.557305 3.475647 3.466686 39 H 10.472438 4.285704 4.507767 4.622786 3.501479 40 H 13.904322 4.514570 6.141126 4.681949 6.487696 41 H 12.955643 5.777856 6.575294 6.168817 5.545190 42 H 11.801513 4.751545 3.639207 2.544055 6.733987 43 H 6.629016 5.160644 4.661200 5.263402 5.932397 44 H 11.108793 6.907179 4.771608 5.186597 7.116735 45 H 4.584773 6.835416 5.987009 7.042460 6.638816 46 H 4.601056 5.573724 4.243820 5.789844 3.927099 47 H 2.673484 8.952188 7.713055 9.051021 8.152385 48 H 2.675298 8.048729 6.475192 8.136699 6.159184 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114186 4.662193 2.413474 0.000000 40 H 5.007815 6.207917 6.026119 4.947820 0.000000 41 H 4.500211 6.268645 4.752595 2.497633 4.296163 42 H 6.248680 7.041148 4.525511 5.267154 4.289686 43 H 6.833326 5.630699 6.634515 8.310802 9.344193 44 H 7.180129 8.307859 3.719394 4.592609 6.800063 45 H 7.953042 6.665680 7.481935 9.286308 11.196325 46 H 5.601896 5.076332 4.192787 5.928583 9.423348 47 H 9.703367 8.498822 8.809621 10.713118 13.283102 48 H 7.904909 7.330910 6.277357 7.993175 11.847287 41 42 43 44 45 41 H 0.000000 42 H 6.055524 0.000000 43 H 10.456078 7.579699 0.000000 44 H 5.570314 4.163438 9.350230 0.000000 45 H 11.633139 9.333786 2.299884 10.316093 0.000000 46 H 8.415280 7.800325 4.763195 7.314227 4.292755 47 H 13.169179 11.201635 4.722879 11.469459 2.457480 48 H 10.449415 9.982906 6.317871 8.883908 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412305721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990596038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3328 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000104 -0.000001782 -0.000001197 2 9 0.000000098 -0.000001300 -0.000000487 3 9 -0.000000048 0.000000937 -0.000000251 4 8 -0.000000154 0.000000886 0.000000224 5 7 -0.000000060 -0.000000519 0.000001675 6 7 -0.000000087 -0.000000392 -0.000000792 7 7 0.000000004 0.000000280 0.000002411 8 7 -0.000000109 -0.000000428 0.000002778 9 7 -0.000000017 0.000001169 0.000000301 10 6 0.000000036 0.000000117 0.000000110 11 6 0.000000042 -0.000000237 -0.000000948 12 6 -0.000000034 -0.000000613 0.000000712 13 6 -0.000000033 0.000000266 -0.000000103 14 6 -0.000000027 0.000000607 -0.000001746 15 6 0.000000120 -0.000000573 -0.000000996 16 6 0.000000045 -0.000000364 -0.000000283 17 6 -0.000000075 0.000001257 0.000000088 18 6 -0.000000023 -0.000000722 -0.000000810 19 6 0.000000072 -0.000000229 -0.000000323 20 6 -0.000000103 0.000001484 -0.000000007 21 6 0.000000302 -0.000001285 0.000001942 22 6 0.000000109 -0.000001701 -0.000000853 23 6 -0.000000106 0.000000730 -0.000000175 24 6 0.000000081 -0.000000343 -0.000000503 25 6 0.000000014 0.000000401 0.000002588 26 6 0.000000213 -0.000000841 -0.000000653 27 6 -0.000000019 0.000000604 -0.000000287 28 6 0.000000011 -0.000000381 -0.000000641 29 6 0.000000164 0.000000900 0.000000180 30 6 0.000000125 0.000000489 -0.000000185 31 6 -0.000000483 0.000000744 0.000000365 32 1 0.000000080 -0.000000759 -0.000001285 33 1 -0.000000017 -0.000000806 0.000000840 34 1 0.000000127 -0.000001391 0.000000395 35 1 -0.000000091 0.000001159 -0.000001447 36 1 -0.000000062 0.000000920 -0.000001765 37 1 -0.000000026 0.000000376 -0.000002403 38 1 -0.000000011 0.000000949 0.000000924 39 1 -0.000000106 0.000001819 0.000000222 40 1 0.000000060 -0.000000775 -0.000000512 41 1 -0.000000174 0.000002200 0.000000110 42 1 0.000000073 -0.000001580 0.000001699 43 1 0.000000194 -0.000002272 -0.000001007 44 1 -0.000000064 0.000000888 0.000003305 45 1 0.000000089 -0.000001535 -0.000000998 46 1 -0.000000099 0.000000898 -0.000000030 47 1 0.000000012 -0.000000840 -0.000000591 48 1 -0.000000145 0.000001588 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000000920 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 0.000000099 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 19 88 DE= 1.73D-11 DEPred=-8.44D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00143 0.00236 0.00312 0.00565 0.00618 Eigenvalues --- 0.00807 0.01046 0.01271 0.01507 0.01622 Eigenvalues --- 0.01838 0.01898 0.02039 0.02092 0.02103 Eigenvalues --- 0.02151 0.02166 0.02181 0.02203 0.02211 Eigenvalues --- 0.02215 0.02229 0.02246 0.02271 0.02277 Eigenvalues --- 0.02286 0.02323 0.02355 0.02416 0.02517 Eigenvalues --- 0.02552 0.02888 0.03231 0.03637 0.03899 Eigenvalues --- 0.04925 0.05171 0.05321 0.05588 0.05631 Eigenvalues --- 0.05706 0.05849 0.06407 0.06540 0.06906 Eigenvalues --- 0.08140 0.08181 0.08400 0.09374 0.12527 Eigenvalues --- 0.14058 0.14999 0.15160 0.15964 0.15991 Eigenvalues --- 0.15999 0.16003 0.16005 0.16016 0.16030 Eigenvalues --- 0.16086 0.16119 0.16169 0.16334 0.17369 Eigenvalues --- 0.18107 0.19583 0.20754 0.21921 0.22196 Eigenvalues --- 0.22736 0.22881 0.23089 0.23940 0.24161 Eigenvalues --- 0.24254 0.24735 0.24866 0.25000 0.25046 Eigenvalues --- 0.25327 0.25764 0.25935 0.27153 0.27737 Eigenvalues --- 0.28771 0.29711 0.30421 0.31395 0.31672 Eigenvalues --- 0.32587 0.32826 0.33521 0.34181 0.34521 Eigenvalues --- 0.34586 0.34790 0.34844 0.34949 0.35210 Eigenvalues --- 0.35471 0.35497 0.35518 0.35649 0.35680 Eigenvalues --- 0.35747 0.35888 0.36017 0.36211 0.36407 Eigenvalues --- 0.37022 0.40786 0.41955 0.42357 0.42862 Eigenvalues --- 0.43059 0.43635 0.44622 0.45790 0.46544 Eigenvalues --- 0.46712 0.47099 0.47415 0.47809 0.47917 Eigenvalues --- 0.48174 0.49705 0.50054 0.50594 0.51993 Eigenvalues --- 0.52930 0.53436 0.54889 0.55989 0.61417 Eigenvalues --- 0.63492 0.65329 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.11484705D-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= 1.42888588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87667 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09376 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.11194 0.00000 0.00000 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3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-7.503323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752265 -1.716861 2.594898 2 9 0 -3.549019 -0.961891 1.776654 3 9 0 -6.994095 -0.947361 -1.385898 4 8 0 -0.814742 0.224963 -1.275953 5 7 0 -2.101921 2.015409 0.698720 6 7 0 1.550932 -1.060905 0.252296 7 7 0 -1.836199 2.723571 -0.423128 8 7 0 -3.642166 3.569084 0.631600 9 7 0 8.616258 1.014695 -1.665587 10 6 0 -1.510491 -0.227539 -0.142372 11 6 0 -0.881033 -1.589868 0.279223 12 6 0 -1.350839 0.812445 0.994271 13 6 0 -2.997665 -0.432017 -0.467443 14 6 0 -0.814492 -2.562900 -0.902291 15 6 0 0.484317 -1.420819 0.894338 16 6 0 -3.942817 -0.785181 0.493545 17 6 0 -3.470359 -0.263512 -1.768786 18 6 0 2.651582 -0.990964 1.079628 19 6 0 -5.287136 -0.963913 0.218964 20 6 0 -4.810621 -0.433394 -2.097512 21 6 0 -3.185609 2.525943 1.302942 22 6 0 2.407056 -1.309675 2.386696 23 6 0 -5.697930 -0.780526 -1.092166 24 6 0 3.945304 -0.575426 0.504095 25 6 0 -2.786490 3.642796 -0.416261 26 6 0 5.143792 -0.717306 1.213539 27 6 0 3.978018 -0.023447 -0.781892 28 6 0 6.346651 -0.308151 0.660825 29 6 0 5.176121 0.387123 -1.344942 30 6 0 6.366451 0.247949 -0.623248 31 6 0 7.610801 0.671931 -1.200540 32 1 0 -1.537706 -2.008194 1.047576 33 1 0 -0.294344 1.072334 1.085288 34 1 0 -1.710226 0.424349 1.946382 35 1 0 -0.148928 -2.172547 -1.672749 36 1 0 -1.807661 -2.710394 -1.333195 37 1 0 -0.435130 -3.531197 -0.567389 38 1 0 -0.997074 1.175251 -1.371400 39 1 0 -2.754313 0.001223 -2.537034 40 1 0 -5.985198 -1.234287 1.000737 41 1 0 -5.166124 -0.300231 -3.111886 42 1 0 -3.593580 2.113547 2.214392 43 1 0 3.090663 -1.315298 3.222511 44 1 0 -2.856931 4.391252 -1.192020 45 1 0 5.146232 -1.162807 2.202365 46 1 0 3.049917 0.079606 -1.331701 47 1 0 7.271343 -0.422469 1.214946 48 1 0 5.194736 0.816426 -2.340265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743280 4.676590 0.000000 4 O 4.605397 4.266533 6.290535 0.000000 5 N 5.066725 3.481429 6.087446 2.960044 0.000000 6 N 2.560455 5.323812 8.701383 3.096033 4.796492 7 N 5.960374 4.621193 6.403636 2.830853 1.353013 8 N 7.148900 4.674351 5.975282 4.776634 2.188782 9 N 9.351765 12.796479 15.735660 9.472025 11.021377 10 C 3.851077 2.894396 5.668722 1.404931 2.467396 11 C 2.836572 3.123268 6.368278 2.390937 3.829434 12 C 3.658202 2.931278 6.372477 2.405505 1.448653 13 C 5.009065 2.370807 4.132867 2.418774 2.855204 14 C 3.924390 4.149411 6.405570 2.812792 5.018129 15 C 1.746809 4.154142 7.832642 3.017667 4.305178 16 C 5.227572 1.353763 3.587325 3.733145 3.357722 17 C 6.243758 3.614425 3.609843 2.744776 3.626940 18 C 2.535819 6.239723 9.955893 4.363788 5.637301 19 C 6.533479 2.333978 2.342982 4.863179 4.387723 20 C 7.389972 4.108541 2.353320 4.132244 4.599196 21 C 5.931052 3.538567 5.813627 4.191208 1.341682 22 C 1.716823 5.997327 10.136339 5.113716 5.851181 23 C 7.488403 3.588989 1.339461 4.989019 4.894467 24 C 3.983696 7.611415 11.107694 5.144632 6.581735 25 C 7.093362 5.156886 6.301879 4.038372 2.088111 26 C 4.710921 8.714464 12.415245 6.526069 7.761001 27 C 4.967479 8.005193 11.027497 4.824557 6.581399 28 C 6.084591 9.979816 13.511964 7.437800 8.762348 29 C 6.286460 9.364415 12.243230 5.993454 7.732901 30 C 6.762842 10.273256 13.435572 7.210832 8.751277 31 C 8.194583 11.665103 14.695558 8.437727 9.987447 32 H 2.779037 2.381530 6.067894 3.302795 4.077919 33 H 3.339749 3.899868 7.421090 2.562091 2.075129 34 H 3.327043 2.309032 6.395697 3.350387 2.059504 35 H 4.385500 4.992464 6.959862 2.519685 5.193942 36 H 4.792728 3.969981 5.478153 3.099272 5.152522 37 H 3.834290 4.668209 7.096914 3.841211 5.928412 38 H 5.211143 4.581489 6.361599 0.972318 2.492378 39 H 6.448614 4.490774 4.494517 2.324289 3.866867 40 H 6.940290 2.571228 2.606957 5.834924 5.072630 41 H 8.342755 5.191402 2.596015 4.751947 5.410383 42 H 5.805444 3.106754 5.821919 4.844708 2.128835 43 H 2.454233 6.804468 11.093924 6.153111 6.665288 44 H 8.042144 6.160207 6.756811 4.640640 3.128828 45 H 4.446122 8.707984 12.661342 7.039731 8.055912 46 H 4.891286 7.368347 10.096522 3.867793 5.866121 47 H 6.788085 10.848351 14.510087 8.485783 9.698856 48 H 7.106964 9.826734 12.352707 6.131592 7.994636 6 7 8 9 10 6 N 0.000000 7 N 5.123584 0.000000 8 N 6.967707 2.255850 0.000000 9 N 7.609548 10.663856 12.730709 0.000000 10 C 3.197276 2.982274 4.422377 10.315735 0.000000 11 C 2.488972 4.473409 5.861980 10.038156 1.558814 12 C 3.532739 2.428373 3.602883 10.317886 1.548875 13 C 4.647931 3.362842 4.199058 11.764852 1.535958 14 C 3.030560 5.405576 6.924578 10.115377 2.552607 15 C 1.295926 4.929146 6.480434 8.866420 2.545181 16 C 5.505952 4.193980 4.366814 12.869801 2.575182 17 C 5.471195 3.661139 4.525501 12.154455 2.547076 18 C 1.378694 6.016330 7.784988 6.865583 4.404425 19 C 6.838837 5.091049 4.839860 14.169361 3.864693 20 C 6.810633 4.649427 4.983288 13.511647 3.841328 21 C 6.033586 2.199837 1.321850 12.262957 3.532225 22 C 2.313114 6.493643 7.967166 7.770321 4.786897 23 C 7.377818 5.257306 5.110444 14.437715 4.329266 24 C 2.456035 6.720781 8.646556 5.390159 5.504966 25 C 6.433118 1.322148 1.354853 11.768194 4.084444 26 C 3.735062 7.952269 9.793102 4.831895 6.808660 27 C 2.834891 6.440492 8.542333 4.834452 5.529410 28 C 4.871596 8.793482 10.714956 3.509022 7.898500 29 C 4.217813 7.448581 9.580907 3.511581 6.821639 30 C 5.066448 8.570427 10.619652 2.595381 7.905919 31 C 6.468033 9.698423 11.763482 1.159612 9.226415 32 H 3.327088 4.964037 5.975601 10.936274 2.141833 33 H 2.941025 2.716471 4.200893 9.325742 2.162367 34 H 3.963718 3.304068 3.917958 10.955871 2.197213 35 H 2.798406 5.327327 7.104862 9.326685 2.824707 36 H 4.063834 5.509719 6.830642 11.074514 2.769646 37 H 3.273938 6.411390 7.882680 10.188169 3.500171 38 H 3.758872 2.000161 4.091327 9.619173 1.934406 39 H 5.238665 3.566890 4.853674 11.448861 2.708104 40 H 7.575189 5.908149 5.357091 15.012319 4.726863 41 H 7.550841 5.240343 5.595331 13.920304 4.710303 42 H 6.355546 3.227542 2.150855 12.858532 3.921005 43 H 3.355244 7.340103 8.712118 7.736573 5.803127 44 H 7.158304 2.101011 2.148987 11.969105 4.924214 45 H 4.091372 8.411390 10.104159 5.634150 7.119303 46 H 2.461050 5.629403 7.798396 5.654204 4.722940 47 H 5.835871 9.773851 11.635182 3.488798 8.888246 48 H 4.850057 7.533039 9.721109 3.493038 7.133069 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525522 2.529295 0.000000 14 C 1.532055 3.908653 3.081558 0.000000 15 C 1.507025 2.892275 3.867348 2.493817 0.000000 16 C 3.173008 3.085691 1.393389 3.859412 4.490456 17 C 3.557832 3.644796 1.394750 3.618235 4.906226 18 C 3.671335 4.390780 5.883863 4.290996 2.217238 19 C 4.450752 4.387594 2.448620 4.880422 5.828770 20 C 4.735817 4.804303 2.438019 4.683204 6.161375 21 C 4.826901 2.529374 3.452407 6.031713 5.404836 22 C 3.915543 4.534756 6.174739 4.771412 2.436475 23 C 5.073287 5.078187 2.793415 5.202007 6.525056 24 C 4.936921 5.496871 7.012081 5.346366 3.584049 25 C 5.612062 3.472979 4.080603 6.529599 6.168959 26 C 6.158963 6.675961 8.318078 6.586661 4.723085 27 C 5.214405 5.678925 6.994710 5.425077 4.119264 28 C 7.350362 7.785774 9.413000 7.668715 5.971559 29 C 6.575372 6.946511 8.261463 6.692235 5.504185 30 C 7.531139 7.905162 9.390064 7.716520 6.299790 31 C 8.911603 9.227563 10.690916 9.029875 7.717181 32 H 1.093884 2.827325 2.628896 2.152375 2.111177 33 H 2.842756 1.091791 3.461501 4.175637 2.618891 34 H 2.743000 1.089171 2.866603 4.223853 3.054090 35 H 2.164646 4.179446 3.549298 1.090393 2.748823 36 H 2.171201 4.246903 2.712312 1.092620 3.446458 37 H 2.164334 4.705798 4.022622 1.092554 2.726852 38 H 3.222406 2.419334 2.720811 3.771892 3.750689 39 H 3.737921 3.885606 2.128409 3.606940 4.928005 40 H 5.167158 5.066206 3.424111 5.667709 6.473078 41 H 5.614694 5.714454 3.422377 5.379469 7.016626 42 H 4.981774 2.865562 3.745297 6.269465 5.555496 43 H 4.951030 5.405487 7.173819 5.815560 3.496365 44 H 6.468579 4.456011 4.879420 7.253669 7.021182 45 H 6.341039 6.897321 8.601452 6.865083 4.848809 46 H 4.564492 5.031287 6.130412 4.701158 3.713331 47 H 8.288524 8.712963 10.405914 8.628144 6.867548 48 H 7.040379 7.345999 8.495971 7.042616 6.136446 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623590 6.791230 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755070 1.390403 8.129549 2.423753 0.000000 21 C 3.491708 4.159046 6.818454 4.215509 4.791808 22 C 6.646804 7.273685 1.367406 8.001200 8.542297 23 C 2.365358 2.384783 8.629909 1.386162 1.385113 24 C 7.890917 7.762431 1.475678 9.245008 9.135357 25 C 4.666028 4.190018 7.299455 5.280010 4.851704 26 C 9.115343 9.127091 2.510763 10.481138 10.494475 27 C 8.058946 7.517307 2.482091 9.366390 8.896015 28 C 10.301878 10.113293 3.780894 11.660628 11.493860 29 C 9.375999 8.681278 3.761776 10.665404 10.048612 30 C 10.420921 9.916486 4.270239 11.746660 11.294451 31 C 11.767718 11.135082 5.705982 13.078522 12.502720 32 H 2.754500 3.835487 4.311139 3.979365 4.804534 33 H 4.136650 4.474069 3.596625 5.461207 5.726620 34 H 2.925434 4.168177 4.666878 4.207794 5.167325 35 H 4.583799 3.832172 4.100558 5.607188 4.993642 36 H 3.406217 2.990240 5.353784 4.191198 3.845345 37 H 4.579308 4.618845 4.323568 5.545382 5.575175 38 H 3.999839 2.888788 4.900277 5.050733 4.202156 39 H 3.348937 1.083056 6.579390 3.865515 2.147201 40 H 2.151803 3.864852 8.640567 1.082387 3.408843 41 H 3.838071 2.163535 8.897327 3.398482 1.083084 42 H 3.389086 4.640183 7.065956 4.039879 5.153698 43 H 7.562945 8.310615 2.211319 8.906867 9.566122 44 H 5.551192 4.730305 8.029467 6.047690 5.283372 45 H 9.255997 9.530184 2.741048 10.622080 10.870138 46 H 7.278579 6.543911 2.668201 8.544000 7.914397 47 H 11.243192 11.149533 4.656575 12.609541 12.527823 48 H 9.700027 8.750813 4.629250 10.935671 10.086037 21 22 23 24 25 21 C 0.000000 22 C 6.867633 0.000000 23 C 4.793854 8.835908 0.000000 24 C 7.817069 2.539590 9.776609 0.000000 25 C 2.088616 7.704314 5.338456 7.997344 0.000000 26 C 8.938992 3.035939 11.084368 1.399933 9.195440 27 C 7.884382 3.763278 9.710479 1.399827 7.702830 28 C 9.965359 4.416117 12.180642 2.421253 10.009214 29 C 9.027977 4.946915 10.939482 2.420815 8.652458 30 C 10.007064 5.211792 12.117217 2.794781 9.764434 31 C 11.236870 6.623744 13.388192 4.230549 10.841808 32 H 4.831065 4.224016 4.836644 5.693118 5.969587 33 H 3.243419 3.829516 6.113357 4.585577 3.882359 34 H 2.647162 4.489179 5.156188 5.921551 4.135072 35 H 6.336559 4.874084 5.750324 4.904303 6.507974 36 H 6.022224 5.793396 4.349331 6.405493 6.493220 37 H 6.910298 4.662596 5.961430 5.391926 7.551021 38 H 3.710277 5.646791 5.099125 5.568614 3.194226 39 H 4.615804 7.252675 3.371002 7.380099 4.214234 40 H 4.697696 8.506262 2.160709 9.964719 6.002129 41 H 5.603607 9.413099 2.143075 9.806589 5.336340 42 H 1.080393 6.910555 4.872091 8.184770 3.148068 43 H 7.604701 1.079786 9.805192 2.944080 8.506720 44 H 3.132450 8.545018 5.901570 8.591571 1.080254 45 H 9.156168 2.749297 11.340014 2.161334 9.637380 46 H 7.197756 4.021175 8.793294 2.144979 6.899130 47 H 10.865023 5.081479 13.177747 3.404591 10.970288 48 H 9.296537 5.885205 11.079629 3.404221 8.682750 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787994 0.000000 29 C 2.786868 1.386017 2.424180 0.000000 30 C 2.408401 2.409032 1.399458 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807081 6.140797 8.074825 7.519119 8.387940 33 H 5.726481 4.789591 6.796229 6.025074 6.925670 34 H 6.986988 6.324565 8.191610 7.632560 8.477431 35 H 6.201715 4.737503 7.149411 5.917391 7.029255 36 H 7.666874 6.402945 8.731534 7.639893 8.721923 37 H 6.497235 5.641471 7.608487 6.887957 7.781168 38 H 6.926321 5.151305 7.762778 6.223358 7.459298 39 H 8.772864 6.957399 9.651402 8.028809 9.322649 40 H 11.143024 10.193604 12.371247 11.519818 12.545820 41 H 11.188281 9.440382 12.115172 10.514589 11.810763 42 H 9.238891 8.418643 10.348255 9.620657 10.523064 43 H 2.934093 4.300177 4.263570 5.301792 5.288137 44 H 9.792632 8.147042 10.498730 8.976990 10.127252 45 H 1.084553 3.401273 2.132554 3.871248 3.385743 46 H 3.390815 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872024 1.084054 3.405646 2.155748 48 H 3.870976 2.148096 3.405602 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794502 0.000000 33 H 8.238729 3.322201 0.000000 34 H 9.841034 2.599016 1.779351 0.000000 35 H 8.278129 3.058739 4.261123 4.720131 0.000000 36 H 10.008254 2.496804 4.737955 4.537812 1.776506 37 H 9.099679 2.478573 4.893226 4.857084 1.774729 38 H 8.624270 4.034606 2.557290 3.475646 3.466687 39 H 10.472423 4.285711 4.507764 4.622788 3.501470 40 H 13.904333 4.514567 6.141129 4.681955 6.487674 41 H 12.955622 5.777861 6.575290 6.168819 5.545173 42 H 11.801617 4.751508 3.639225 2.544060 6.733951 43 H 6.629034 5.160644 4.661200 5.263404 5.932403 44 H 11.108862 6.907173 4.771603 5.186599 7.116729 45 H 4.584771 6.835440 5.986951 7.042415 6.638885 46 H 4.601056 5.573701 4.243987 5.789960 3.926973 47 H 2.673484 8.952200 7.713032 9.051004 8.152422 48 H 2.675298 8.048710 6.475331 8.136804 6.159081 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969477 4.807584 0.000000 39 H 3.114200 4.662199 2.413489 0.000000 40 H 5.007788 6.207904 6.026133 4.947820 0.000000 41 H 4.500211 6.268645 4.752612 2.497632 4.296163 42 H 6.248623 7.041111 4.525499 5.267098 4.289614 43 H 6.833325 5.630699 6.634489 8.310796 9.344201 44 H 7.180130 8.307856 3.719395 4.592597 6.800068 45 H 7.953102 6.665763 7.481879 9.286305 11.196327 46 H 5.601800 5.076182 4.192869 5.928579 9.423369 47 H 9.703399 8.498861 8.809575 10.713106 13.283102 48 H 7.904823 7.330778 6.277418 7.993163 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055449 0.000000 43 H 10.456074 7.579735 0.000000 44 H 5.570303 4.163440 9.350223 0.000000 45 H 11.633141 9.333753 2.299851 10.316008 0.000000 46 H 8.415263 7.800496 4.763220 7.314413 4.292755 47 H 13.169169 11.201643 4.722874 11.469408 2.457477 48 H 10.449390 9.983082 6.317899 8.884098 4.955321 46 47 48 46 H 0.000000 47 H 4.955596 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833011 0.0629030 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413119760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991409264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1510 416. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 5 cycles NFock= 5 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 -0.000000106 -0.000001741 -0.000001512 2 9 -0.000000060 -0.000001234 -0.000000581 3 9 -0.000000210 0.000000934 -0.000000241 4 8 0.000000434 0.000000842 0.000000180 5 7 -0.000000335 -0.000000393 0.000001356 6 7 0.000000179 -0.000000266 -0.000000615 7 7 0.000000310 0.000000031 0.000001768 8 7 0.000000121 -0.000000240 0.000002900 9 7 -0.000000251 0.000001187 0.000000425 10 6 -0.000000144 0.000000166 0.000000393 11 6 -0.000000126 -0.000000062 -0.000000983 12 6 0.000000253 -0.000000642 0.000000563 13 6 -0.000000188 0.000000284 -0.000000497 14 6 0.000000004 0.000000386 -0.000002041 15 6 -0.000000008 -0.000000721 -0.000000592 16 6 -0.000000076 -0.000000542 0.000000213 17 6 -0.000000123 0.000001285 0.000000059 18 6 -0.000000277 -0.000000738 -0.000000955 19 6 0.000000106 -0.000000132 -0.000000354 20 6 -0.000000332 0.000001374 0.000000048 21 6 0.000000348 -0.000001120 0.000001955 22 6 0.000000403 -0.000001692 -0.000000750 23 6 0.000000301 0.000000852 -0.000000305 24 6 0.000000277 -0.000000456 -0.000000378 25 6 -0.000000328 0.000000026 0.000003298 26 6 0.000000332 -0.000000810 -0.000000662 27 6 -0.000000066 0.000000766 -0.000000582 28 6 -0.000000295 -0.000000776 -0.000000015 29 6 -0.000000252 0.000000896 0.000000157 30 6 -0.000000064 0.000000603 -0.000000303 31 6 0.000000190 0.000000869 0.000000012 32 1 0.000000245 -0.000000806 -0.000001236 33 1 0.000000083 -0.000000828 0.000000945 34 1 0.000000020 -0.000001342 0.000000344 35 1 -0.000000079 0.000001132 -0.000001447 36 1 0.000000013 0.000000921 -0.000001733 37 1 -0.000000072 0.000000427 -0.000002391 38 1 -0.000000399 0.000000920 0.000001032 39 1 -0.000000043 0.000001823 0.000000276 40 1 0.000000061 -0.000000750 -0.000000456 41 1 -0.000000165 0.000002159 0.000000075 42 1 -0.000000024 -0.000001370 0.000001730 43 1 0.000000264 -0.000002215 -0.000001090 44 1 -0.000000035 0.000000783 0.000003318 45 1 0.000000086 -0.000001632 -0.000001009 46 1 0.000000052 0.000000972 -0.000000029 47 1 0.000000139 -0.000000880 -0.000000528 48 1 -0.000000160 0.000001745 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000125 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= 5.78D-11 DEPred=-7.50D-11 R=-7.70D-01 Trust test=-7.70D-01 RLast= 2.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00220 0.00288 0.00309 0.00403 0.00603 Eigenvalues --- 0.00697 0.01041 0.01226 0.01515 0.01621 Eigenvalues --- 0.01830 0.01846 0.02032 0.02088 0.02102 Eigenvalues --- 0.02151 0.02165 0.02183 0.02203 0.02211 Eigenvalues --- 0.02215 0.02228 0.02244 0.02264 0.02274 Eigenvalues --- 0.02285 0.02289 0.02349 0.02421 0.02506 Eigenvalues --- 0.02559 0.02843 0.03175 0.03621 0.03899 Eigenvalues --- 0.04958 0.05155 0.05393 0.05580 0.05631 Eigenvalues --- 0.05702 0.05868 0.06409 0.06541 0.06962 Eigenvalues --- 0.08153 0.08239 0.08481 0.09431 0.12404 Eigenvalues --- 0.14200 0.15216 0.15461 0.15948 0.15982 Eigenvalues --- 0.15999 0.16001 0.16005 0.16016 0.16031 Eigenvalues --- 0.16044 0.16106 0.16168 0.16374 0.17305 Eigenvalues --- 0.18073 0.19602 0.20781 0.21987 0.22185 Eigenvalues --- 0.22765 0.22946 0.23248 0.23969 0.24191 Eigenvalues --- 0.24203 0.24670 0.24751 0.25004 0.25034 Eigenvalues --- 0.25355 0.25750 0.25930 0.27137 0.27685 Eigenvalues --- 0.28933 0.29693 0.30734 0.31547 0.31655 Eigenvalues --- 0.32594 0.32845 0.33361 0.34306 0.34521 Eigenvalues --- 0.34595 0.34834 0.34847 0.34961 0.35224 Eigenvalues --- 0.35475 0.35498 0.35544 0.35658 0.35668 Eigenvalues --- 0.35755 0.35904 0.35982 0.36183 0.36464 Eigenvalues --- 0.37370 0.40691 0.41850 0.42217 0.42778 Eigenvalues --- 0.43314 0.43619 0.44673 0.45931 0.46614 Eigenvalues --- 0.46709 0.46970 0.47356 0.47769 0.47879 Eigenvalues --- 0.48046 0.49237 0.50084 0.50898 0.52212 Eigenvalues --- 0.52843 0.53432 0.54789 0.56265 0.61299 Eigenvalues --- 0.63757 0.65569 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.98373210D-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: 0.53823 0.46177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 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0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00371 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 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 0.000029 0.000004 NO Predicted change in Energy=-5.349003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716831 2.594907 2 9 0 -3.549022 -0.961924 1.776651 3 9 0 -6.994101 -0.947371 -1.385897 4 8 0 -0.814746 0.224947 -1.275954 5 7 0 -2.101923 2.015406 0.698704 6 7 0 1.550932 -1.060912 0.252295 7 7 0 -1.836194 2.723555 -0.423150 8 7 0 -3.642125 3.569124 0.631597 9 7 0 8.616257 1.014705 -1.665580 10 6 0 -1.510497 -0.227551 -0.142372 11 6 0 -0.881034 -1.589876 0.279229 12 6 0 -1.350851 0.812438 0.994267 13 6 0 -2.997671 -0.432033 -0.467443 14 6 0 -0.814491 -2.562913 -0.902282 15 6 0 0.484316 -1.420818 0.894341 16 6 0 -3.942822 -0.785204 0.493544 17 6 0 -3.470367 -0.263517 -1.768785 18 6 0 2.651580 -0.990956 1.079627 19 6 0 -5.287140 -0.963935 0.218962 20 6 0 -4.810629 -0.433396 -2.097510 21 6 0 -3.185588 2.525973 1.302939 22 6 0 2.407053 -1.309645 2.386701 23 6 0 -5.697936 -0.780537 -1.092166 24 6 0 3.945302 -0.575422 0.504093 25 6 0 -2.786460 3.642807 -0.416275 26 6 0 5.143795 -0.717346 1.213520 27 6 0 3.978011 -0.023401 -0.781877 28 6 0 6.346654 -0.308191 0.660809 29 6 0 5.176115 0.387171 -1.344924 30 6 0 6.366450 0.247954 -0.623245 31 6 0 7.610800 0.671938 -1.200534 32 1 0 -1.537703 -2.008203 1.047585 33 1 0 -0.294356 1.072321 1.085297 34 1 0 -1.710253 0.424348 1.946375 35 1 0 -0.148923 -2.172565 -1.672740 36 1 0 -1.807659 -2.710406 -1.333189 37 1 0 -0.435133 -3.531210 -0.567374 38 1 0 -0.997082 1.175235 -1.371404 39 1 0 -2.754321 0.001226 -2.537030 40 1 0 -5.985201 -1.234317 1.000734 41 1 0 -5.166134 -0.300225 -3.111883 42 1 0 -3.593559 2.113597 2.214396 43 1 0 3.090660 -1.315247 3.222516 44 1 0 -2.856890 4.391259 -1.192038 45 1 0 5.146236 -1.162885 2.202329 46 1 0 3.049907 0.079685 -1.331674 47 1 0 7.271350 -0.422543 1.214917 48 1 0 5.194728 0.816508 -2.340233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743284 4.676589 0.000000 4 O 4.605385 4.266535 6.290536 0.000000 5 N 5.066710 3.481459 6.087447 2.960040 0.000000 6 N 2.560455 5.323814 8.701388 3.096032 4.796495 7 N 5.960352 4.621219 6.403638 2.830843 1.353013 8 N 7.148883 4.674421 5.975345 4.776644 2.188781 9 N 9.351762 12.796486 15.735669 9.472030 11.021372 10 C 3.851068 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123261 6.368285 2.390935 3.829437 12 C 3.658187 2.931287 6.372471 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855209 14 C 3.924397 4.149398 6.405580 2.812791 5.018131 15 C 1.746809 4.154140 7.832648 3.017663 4.305176 16 C 5.227568 1.353762 3.587325 3.733146 3.357739 17 C 6.243758 3.614426 3.609843 2.744776 3.626931 18 C 2.535818 6.239724 9.955896 4.363782 5.637296 19 C 6.533479 2.333978 2.342982 4.863180 4.387736 20 C 7.389975 4.108542 2.353320 4.132245 4.599188 21 C 5.931039 3.538632 5.813668 4.191216 1.341681 22 C 1.716823 5.997325 10.136343 5.113707 5.851167 23 C 7.488405 3.588988 1.339461 4.989019 4.894468 24 C 3.983695 7.611419 11.107698 5.144630 6.581732 25 C 7.093341 5.156935 6.301915 4.038374 2.088110 26 C 4.710919 8.714471 12.415249 6.526071 7.761018 27 C 4.967477 8.005194 11.027503 4.824554 6.581372 28 C 6.084588 9.979824 13.511969 7.437805 8.762362 29 C 6.286458 9.364417 12.243237 5.993454 7.732878 30 C 6.762839 10.273262 13.435579 7.210835 8.751273 31 C 8.194579 11.665109 14.695566 8.437732 9.987442 32 H 2.779036 2.381521 6.067906 3.302795 4.077927 33 H 3.339716 3.899869 7.421088 2.562099 2.075129 34 H 3.327044 2.309032 6.395678 3.350387 2.059503 35 H 4.385502 4.992457 6.959874 2.519688 5.193944 36 H 4.792736 3.969967 5.478162 3.099266 5.152521 37 H 3.834306 4.668189 7.096920 3.841211 5.928413 38 H 5.211129 4.581495 6.361596 0.972319 2.492370 39 H 6.448614 4.490774 4.494517 2.324288 3.866848 40 H 6.940289 2.571227 2.606957 5.834925 5.072649 41 H 8.342759 5.191402 2.596015 4.751948 5.410370 42 H 5.805439 3.106837 5.821969 4.844722 2.128836 43 H 2.454235 6.804466 11.093927 6.153099 6.665268 44 H 8.042120 6.160254 6.756853 4.640641 3.128827 45 H 4.446119 8.707991 12.661343 7.039733 8.055943 46 H 4.891285 7.368344 10.096528 3.867784 5.866072 47 H 6.788082 10.848361 14.510093 8.485790 9.698882 48 H 7.106962 9.826735 12.352716 6.131592 7.994598 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967707 2.255850 0.000000 9 N 7.609550 10.663843 12.730672 0.000000 10 C 3.197280 2.982272 4.422398 10.315742 0.000000 11 C 2.488973 4.473406 5.862002 10.038160 1.558814 12 C 3.532748 2.428374 3.602885 10.317895 1.548875 13 C 4.647935 3.362845 4.199103 11.764859 1.535959 14 C 3.030557 5.405570 6.924606 10.115383 2.552607 15 C 1.295926 4.929137 6.480438 8.866422 2.545180 16 C 5.505955 4.193996 4.366881 12.869808 2.575183 17 C 5.471201 3.661127 4.525535 12.154464 2.547077 18 C 1.378694 6.016315 7.784971 6.865582 4.404424 19 C 6.838841 5.091062 4.839934 14.169368 3.864693 20 C 6.810640 4.649418 4.983331 13.511655 3.841329 21 C 6.033590 2.199837 1.321851 12.262935 3.532244 22 C 2.313115 6.493621 7.967140 7.770315 4.786892 23 C 7.377823 5.257308 5.110505 14.437722 4.329266 24 C 2.456036 6.720769 8.646535 5.390158 5.504969 25 C 6.433112 1.322148 1.354853 11.768163 4.084455 26 C 3.735058 7.952279 9.793101 4.831895 6.808667 27 C 2.834900 6.440454 8.542284 4.834451 5.529410 28 C 4.871594 8.793490 10.714949 3.509022 7.898508 29 C 4.217820 7.448546 9.580856 3.511581 6.821642 30 C 5.066450 8.570415 10.619622 2.595381 7.905925 31 C 6.468036 9.698411 11.763448 1.159612 9.226422 32 H 3.327087 4.964040 5.975634 10.936276 2.141835 33 H 2.941031 2.716478 4.200883 9.325754 2.162369 34 H 3.963739 3.304068 3.917956 10.955891 2.197211 35 H 2.798399 5.327321 7.104887 9.326689 2.824711 36 H 4.063831 5.509711 6.830676 11.074519 2.769642 37 H 3.273939 6.411385 7.882706 10.188182 3.500171 38 H 3.758873 2.000148 4.091328 9.619179 1.934405 39 H 5.238671 3.566864 4.853688 11.448870 2.708104 40 H 7.575191 5.908168 5.357173 15.012325 4.726864 41 H 7.550848 5.240327 5.595365 13.920314 4.710303 42 H 6.355559 3.227542 2.150854 12.858514 3.921029 43 H 3.355244 7.340075 8.712080 7.736561 5.803120 44 H 7.158294 2.101011 2.148986 11.969064 4.924224 45 H 4.091362 8.411414 10.104177 5.634152 7.119309 46 H 2.461066 5.629338 7.798326 5.654203 4.722935 47 H 5.835867 9.773871 11.635188 3.488799 8.888256 48 H 4.850068 7.532988 9.721040 3.493037 7.133071 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525525 2.529293 0.000000 14 C 1.532056 3.908654 3.081560 0.000000 15 C 1.507025 2.892276 3.867349 2.493819 0.000000 16 C 3.173007 3.085692 1.393390 3.859408 4.490456 17 C 3.557841 3.644788 1.394750 3.618249 4.906231 18 C 3.671335 4.390782 5.883864 4.290997 2.217238 19 C 4.450754 4.387593 2.448620 4.880421 5.828773 20 C 4.735826 4.804295 2.438019 4.683218 6.161382 21 C 4.826921 2.529375 3.452443 6.031738 5.404842 22 C 3.915544 4.534749 6.174738 4.771418 2.436475 23 C 5.073293 5.078181 2.793414 5.202015 6.525060 24 C 4.936922 5.496878 7.012084 5.346367 3.584050 25 C 5.612071 3.472980 4.080631 6.529611 6.168954 26 C 6.158958 6.675982 8.318083 6.586645 4.723080 27 C 5.214414 5.678916 6.994712 5.425099 4.119271 28 C 7.350360 7.785794 9.413007 7.668704 5.971556 29 C 6.575381 6.946507 8.261468 6.692255 5.504190 30 C 7.531142 7.905171 9.390071 7.716524 6.299791 31 C 8.911607 9.227572 10.690923 9.029880 7.717182 32 H 1.093884 2.827326 2.628903 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175636 2.618882 34 H 2.743005 1.089171 2.866592 4.223856 3.054104 35 H 2.164647 4.179450 3.549304 1.090393 2.748821 36 H 2.171201 4.246900 2.712311 1.092620 3.446459 37 H 2.164334 4.705799 4.022622 1.092554 2.726857 38 H 3.222405 2.419333 2.720811 3.771891 3.750684 39 H 3.737931 3.885596 2.128409 3.606959 4.928011 40 H 5.167157 5.066206 3.424111 5.667705 6.473079 41 H 5.614706 5.714444 3.422377 5.379488 7.016634 42 H 4.981804 2.865565 3.745340 6.269501 5.555511 43 H 4.951031 5.405475 7.173817 5.815567 3.496365 44 H 6.468587 4.456012 4.879447 7.253679 7.021174 45 H 6.341026 6.897351 8.601456 6.865052 4.848799 46 H 4.564508 5.031262 6.130412 4.701198 3.713342 47 H 8.288519 8.712991 10.405923 8.628124 6.867543 48 H 7.040394 7.345986 8.495975 7.042648 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623591 6.791233 0.000000 19 C 1.383666 2.782515 7.985283 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491765 4.159067 6.818444 4.215565 4.791835 22 C 6.646803 7.273686 1.367406 8.001201 8.542300 23 C 2.365359 2.384783 8.629911 1.386161 1.385113 24 C 7.890920 7.762435 1.475678 9.245011 9.135362 25 C 4.666072 4.190033 7.299436 5.280056 4.851725 26 C 9.115348 9.127096 2.510762 10.481143 10.494479 27 C 8.058948 7.517312 2.482092 9.366393 8.896021 28 C 10.301885 10.113299 3.780893 11.660634 11.493866 29 C 9.376003 8.681284 3.761776 10.665408 10.048620 30 C 10.420927 9.916493 4.270238 11.746666 11.294458 31 C 11.767725 11.135091 5.705981 13.078529 12.502729 32 H 2.754502 3.835499 4.311137 3.979371 4.804548 33 H 4.136650 4.474068 3.596621 5.461205 5.726619 34 H 2.925423 4.168161 4.666897 4.207779 5.167307 35 H 4.583800 3.832190 4.100553 5.607192 4.993660 36 H 3.406211 2.990252 5.353783 4.191196 3.845360 37 H 4.579298 4.618858 4.323574 5.545377 5.575189 38 H 3.999842 2.888781 4.900272 5.050734 4.202150 39 H 3.348938 1.083056 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640569 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389154 4.640213 7.065954 4.039947 5.153734 43 H 7.562943 8.310613 2.211319 8.906868 9.566123 44 H 5.551235 4.730321 8.029442 6.047738 5.283396 45 H 9.256001 9.530186 2.741045 10.622083 10.870139 46 H 7.278578 6.543915 2.668203 8.544002 7.914403 47 H 11.243200 11.149540 4.656573 12.609548 12.527829 48 H 9.700030 8.750821 4.629251 10.935676 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867615 0.000000 23 C 4.793895 8.835910 0.000000 24 C 7.817058 2.539588 9.776613 0.000000 25 C 2.088616 7.704287 5.338491 7.997322 0.000000 26 C 8.939000 3.035939 11.084372 1.399933 9.195440 27 C 7.884346 3.763273 9.710484 1.399827 7.702780 28 C 9.965363 4.416115 12.180648 2.421252 10.009210 29 C 9.027941 4.946909 10.939489 2.420815 8.652408 30 C 10.007047 5.211786 12.117223 2.794780 9.764406 31 C 11.236851 6.623739 13.388199 4.230548 10.841778 32 H 4.831095 4.224016 4.836655 5.693118 5.969605 33 H 3.243407 3.829494 6.113354 4.585582 3.882357 34 H 2.647159 4.489190 5.156170 5.921573 4.135071 35 H 6.336581 4.874084 5.750335 4.904299 6.507984 36 H 6.022252 5.793402 4.349338 6.405492 6.493235 37 H 6.910321 4.662610 5.961435 5.391932 7.551032 38 H 3.710278 5.646779 5.099122 5.568613 3.194223 39 H 4.615810 7.252675 3.371002 7.380102 4.214231 40 H 4.697759 8.506263 2.160709 9.964722 6.002182 41 H 5.603625 9.413103 2.143075 9.806594 5.336352 42 H 1.080393 6.910543 4.872142 8.184765 3.148067 43 H 7.604672 1.079786 9.805193 2.944075 8.506683 44 H 3.132450 8.544986 5.901609 8.591543 1.080254 45 H 9.156192 2.749301 11.340015 2.161333 9.637397 46 H 7.197701 4.021170 8.793298 2.144979 6.899056 47 H 10.865038 5.081478 13.177753 3.404591 10.970297 48 H 9.296486 5.885198 11.079636 3.404221 8.682681 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140804 8.074820 7.519126 8.387941 33 H 5.726503 4.789580 6.796251 6.025069 6.925680 34 H 6.987025 6.324570 8.191645 7.632568 8.477452 35 H 6.201695 4.737524 7.149396 5.917410 7.029256 36 H 7.666859 6.402962 8.731522 7.639909 8.721925 37 H 6.497218 5.641505 7.608476 6.887989 7.781178 38 H 6.926331 5.151293 7.762789 6.223352 7.459303 39 H 8.772867 6.957404 9.651407 8.028816 9.322656 40 H 11.143028 10.193607 12.371253 11.519822 12.545825 41 H 11.188285 9.440389 12.115179 10.514598 11.810771 42 H 9.238903 8.418615 10.348262 9.620628 10.523051 43 H 2.934095 4.300165 4.263566 5.301778 5.288126 44 H 9.792626 8.146983 10.498719 8.976930 10.127217 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238740 3.322192 0.000000 34 H 9.841055 2.599019 1.779350 0.000000 35 H 8.278132 3.058740 4.261127 4.720138 0.000000 36 H 10.008257 2.496807 4.737952 4.537809 1.776506 37 H 9.099691 2.478569 4.893224 4.857088 1.774729 38 H 8.624276 4.034607 2.557302 3.475644 3.466690 39 H 10.472431 4.285724 4.507763 4.622773 3.501495 40 H 13.904339 4.514569 6.141127 4.681942 6.487674 41 H 12.955632 5.777878 6.575289 6.168800 5.545196 42 H 11.801601 4.751549 3.639211 2.544059 6.733983 43 H 6.629023 5.160645 4.661172 5.263411 5.932404 44 H 11.108824 6.907190 4.771602 5.186598 7.116738 45 H 4.584772 6.835425 5.986982 7.042461 6.638849 46 H 4.601055 5.573716 4.243957 5.789950 3.927018 47 H 2.673484 8.952191 7.713063 9.051047 8.152398 48 H 2.675298 8.048721 6.475318 8.136802 6.159116 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969471 4.807584 0.000000 39 H 3.114218 4.662218 2.413477 0.000000 40 H 5.007783 6.207893 6.026135 4.947820 0.000000 41 H 4.500231 6.268665 4.752604 2.497633 4.296163 42 H 6.248664 7.041146 4.525503 5.267113 4.289691 43 H 6.833333 5.630717 6.634473 8.310793 9.344203 44 H 7.180144 8.307865 3.719392 4.592594 6.800123 45 H 7.953072 6.665725 7.481893 9.286306 11.196330 46 H 5.601835 5.076240 4.192842 5.928583 9.423370 47 H 9.703379 8.498838 8.809592 10.713112 13.283109 48 H 7.904851 7.330825 6.277406 7.993171 11.847310 41 42 43 44 45 41 H 0.000000 42 H 6.055475 0.000000 43 H 10.456076 7.579714 0.000000 44 H 5.570318 4.163439 9.350180 0.000000 45 H 11.633142 9.333782 2.299866 10.316020 0.000000 46 H 8.415272 7.800451 4.763207 7.314330 4.292756 47 H 13.169175 11.201661 4.722874 11.469410 2.457479 48 H 10.449401 9.983039 6.317883 8.884017 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6399862907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5978153711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2062 86. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 592. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000145 -0.000001844 -0.000001205 2 9 0.000000099 -0.000001265 -0.000000398 3 9 0.000000044 0.000000961 -0.000000200 4 8 0.000000148 0.000000915 0.000000419 5 7 0.000000182 -0.000000450 0.000001484 6 7 0.000000024 -0.000000142 -0.000000754 7 7 -0.000000034 0.000000279 0.000002003 8 7 0.000000025 -0.000000648 0.000002861 9 7 -0.000000166 0.000001168 0.000000391 10 6 -0.000000150 0.000000054 -0.000000151 11 6 0.000000002 -0.000000240 -0.000001162 12 6 0.000000089 -0.000000743 0.000000789 13 6 -0.000000005 0.000000380 -0.000000123 14 6 -0.000000043 0.000000627 -0.000001687 15 6 0.000000035 -0.000000658 -0.000000879 16 6 -0.000000023 -0.000000371 -0.000000275 17 6 -0.000000039 0.000001202 0.000000130 18 6 0.000000052 -0.000000781 -0.000000790 19 6 0.000000122 -0.000000173 -0.000000255 20 6 -0.000000093 0.000001428 0.000000033 21 6 -0.000000150 -0.000000734 0.000002042 22 6 0.000000126 -0.000001721 -0.000000965 23 6 -0.000000237 0.000000735 -0.000000350 24 6 0.000000077 -0.000000354 -0.000000535 25 6 0.000000028 0.000000167 0.000002832 26 6 0.000000018 -0.000000880 -0.000000731 27 6 -0.000000053 0.000000565 -0.000000109 28 6 -0.000000009 -0.000000474 -0.000000429 29 6 -0.000000139 0.000000924 0.000000089 30 6 -0.000000105 0.000000431 -0.000000066 31 6 0.000000179 0.000000915 0.000000056 32 1 0.000000029 -0.000000757 -0.000001240 33 1 0.000000123 -0.000000827 0.000000809 34 1 0.000000078 -0.000001382 0.000000487 35 1 -0.000000071 0.000001178 -0.000001451 36 1 -0.000000040 0.000000911 -0.000001748 37 1 -0.000000006 0.000000391 -0.000002417 38 1 -0.000000201 0.000000943 0.000000920 39 1 -0.000000165 0.000001748 0.000000195 40 1 0.000000024 -0.000000722 -0.000000512 41 1 -0.000000154 0.000002157 0.000000128 42 1 0.000000131 -0.000001593 0.000001752 43 1 0.000000179 -0.000002286 -0.000001039 44 1 -0.000000088 0.000000809 0.000003316 45 1 0.000000099 -0.000001567 -0.000000997 46 1 -0.000000089 0.000000903 -0.000000037 47 1 0.000000095 -0.000000829 -0.000000597 48 1 -0.000000095 0.000001647 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000043 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 90 DE= -2.86D-11 DEPred=-5.35D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00186 0.00289 0.00319 0.00432 0.00595 Eigenvalues --- 0.00695 0.01027 0.01240 0.01507 0.01621 Eigenvalues --- 0.01813 0.01846 0.02025 0.02088 0.02102 Eigenvalues --- 0.02151 0.02165 0.02182 0.02203 0.02210 Eigenvalues --- 0.02215 0.02228 0.02244 0.02261 0.02273 Eigenvalues --- 0.02285 0.02287 0.02348 0.02424 0.02507 Eigenvalues --- 0.02554 0.02861 0.03152 0.03618 0.03898 Eigenvalues --- 0.04947 0.05163 0.05308 0.05583 0.05631 Eigenvalues --- 0.05702 0.05864 0.06413 0.06510 0.06981 Eigenvalues --- 0.08149 0.08244 0.08430 0.09431 0.12484 Eigenvalues --- 0.14218 0.14655 0.15162 0.15951 0.15991 Eigenvalues --- 0.15999 0.16004 0.16004 0.16016 0.16030 Eigenvalues --- 0.16071 0.16129 0.16156 0.16361 0.17315 Eigenvalues --- 0.18200 0.19408 0.20734 0.21906 0.22159 Eigenvalues --- 0.22794 0.22854 0.23061 0.23955 0.24141 Eigenvalues --- 0.24241 0.24648 0.24747 0.24998 0.25039 Eigenvalues --- 0.25318 0.25782 0.25933 0.27141 0.27671 Eigenvalues --- 0.28582 0.29617 0.30768 0.31406 0.31743 Eigenvalues --- 0.32527 0.32888 0.33393 0.34278 0.34524 Eigenvalues --- 0.34588 0.34767 0.34848 0.34961 0.35156 Eigenvalues --- 0.35470 0.35498 0.35534 0.35656 0.35685 Eigenvalues --- 0.35790 0.35874 0.35998 0.36174 0.36471 Eigenvalues --- 0.37232 0.40823 0.41766 0.42262 0.42785 Eigenvalues --- 0.42983 0.43615 0.44618 0.45753 0.46649 Eigenvalues --- 0.46726 0.47131 0.47435 0.47836 0.47942 Eigenvalues --- 0.47992 0.49331 0.50106 0.51025 0.51956 Eigenvalues --- 0.52833 0.53440 0.54883 0.56138 0.61375 Eigenvalues --- 0.63655 0.65527 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.11048429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85900731D-03 Quartic linear search produced a step of -0.26252. Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 0.00000 -0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 0.00000 1.91938 A33 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 0.00000 2.15904 A42 2.13237 0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A45 2.00316 0.00000 -0.00000 0.00000 -0.00000 2.00316 A46 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 0.00000 0.00000 2.09477 A54 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.11194 0.00000 -0.00000 0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00438 0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 -0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 0.00000 3.12239 D5 -2.83083 -0.00000 0.00000 -0.00002 -0.00002 -2.83085 D6 -0.74547 -0.00000 0.00000 -0.00002 -0.00002 -0.74549 D7 1.36993 -0.00000 0.00000 -0.00002 -0.00002 1.36991 D8 3.03581 -0.00000 -0.00001 0.00000 -0.00000 3.03581 D9 0.01143 -0.00000 0.00000 -0.00000 0.00000 0.01144 D10 -1.03239 0.00000 -0.00000 0.00001 0.00001 -1.03238 D11 1.05127 0.00000 -0.00000 0.00001 0.00001 1.05128 D12 3.11689 0.00000 -0.00000 0.00001 0.00001 3.11690 D13 1.96473 0.00000 -0.00001 0.00001 0.00000 1.96474 D14 -2.23479 -0.00000 -0.00001 0.00001 0.00000 -2.23479 D15 -0.16918 0.00000 -0.00001 0.00001 0.00000 -0.16918 D16 -0.01773 0.00000 -0.00000 0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D18 -3.02688 0.00000 0.00001 -0.00000 0.00001 -3.02688 D19 0.11943 0.00000 0.00001 -0.00000 0.00000 0.11943 D20 -0.00584 -0.00000 -0.00000 0.00000 0.00000 -0.00584 D21 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D22 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D23 -3.12669 0.00000 -0.00000 0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D25 3.13410 0.00000 -0.00000 0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 0.00000 -0.00000 0.00000 0.01536 D27 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D29 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D30 -0.90579 -0.00000 0.00000 0.00001 0.00001 -0.90578 D31 1.26150 -0.00000 0.00000 0.00001 0.00001 1.26151 D32 -2.97534 -0.00000 0.00000 0.00001 0.00001 -2.97533 D33 -2.97623 0.00000 0.00000 0.00001 0.00001 -2.97622 D34 -0.80894 0.00000 0.00000 0.00001 0.00001 -0.80893 D35 1.23741 0.00000 0.00000 0.00001 0.00001 1.23742 D36 1.19002 0.00000 0.00000 0.00001 0.00001 1.19003 D37 -2.92587 0.00000 0.00000 0.00001 0.00001 -2.92587 D38 -0.87953 0.00000 0.00000 0.00001 0.00001 -0.87952 D39 1.23618 0.00000 0.00000 0.00001 0.00001 1.23619 D40 -0.84767 0.00000 0.00000 0.00001 0.00001 -0.84766 D41 -2.95397 0.00000 0.00000 0.00001 0.00001 -2.95396 D42 -2.99278 0.00000 0.00000 0.00001 0.00001 -2.99277 D43 1.20656 0.00000 0.00000 0.00001 0.00001 1.20657 D44 -0.89975 -0.00000 0.00000 0.00001 0.00001 -0.89974 D45 -0.88384 0.00000 0.00000 0.00001 0.00001 -0.88383 D46 -2.96769 0.00000 0.00000 0.00001 0.00001 -2.96768 D47 1.20919 0.00000 0.00000 0.00001 0.00001 1.20920 D48 -3.05983 0.00000 0.00000 0.00001 0.00001 -3.05982 D49 0.07816 0.00000 0.00000 0.00001 0.00002 0.07817 D50 1.16151 0.00000 0.00000 0.00001 0.00001 1.16152 D51 -1.98369 0.00000 0.00000 0.00001 0.00002 -1.98367 D52 -0.95685 0.00000 0.00000 0.00001 0.00001 -0.95684 D53 2.18113 0.00000 0.00000 0.00001 0.00001 2.18115 D54 1.11782 -0.00000 -0.00000 -0.00000 -0.00000 1.11782 D55 -0.98361 -0.00000 -0.00000 -0.00000 -0.00000 -0.98361 D56 -3.07331 -0.00000 -0.00000 -0.00000 -0.00000 -3.07332 D57 -1.06846 0.00000 -0.00000 -0.00000 -0.00000 -1.06847 D58 3.11330 0.00000 -0.00000 -0.00000 -0.00000 3.11329 D59 1.02359 -0.00000 -0.00000 -0.00000 -0.00000 1.02359 D60 -3.12315 0.00000 -0.00000 -0.00000 -0.00000 -3.12315 D61 1.05861 0.00000 -0.00000 -0.00000 -0.00000 1.05861 D62 -1.03110 -0.00000 -0.00000 -0.00000 -0.00000 -1.03110 D63 1.92892 0.00000 0.00000 0.00001 0.00001 1.92894 D64 -1.21815 0.00000 0.00000 0.00001 0.00001 -1.21814 D65 -2.17669 0.00000 0.00000 0.00001 0.00001 -2.17668 D66 0.95942 0.00000 0.00000 0.00001 0.00001 0.95943 D67 -0.10597 0.00000 0.00000 0.00001 0.00001 -0.10596 D68 3.03014 0.00000 0.00000 0.00001 0.00001 3.03015 D69 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 D70 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13337 D71 -3.13978 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13549 0.00000 -0.00000 -0.00000 -0.00000 -3.13549 D74 0.01409 0.00000 -0.00000 -0.00000 -0.00000 0.01409 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 0.00000 0.00000 -3.13088 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D83 3.13423 0.00000 -0.00000 0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 -0.00000 0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93238 -0.00000 -0.00001 -0.00000 -0.00002 -2.93240 D90 0.21102 -0.00000 -0.00001 -0.00000 -0.00002 0.21101 D91 0.22473 -0.00000 -0.00001 -0.00000 -0.00002 0.22471 D92 -2.91505 -0.00000 -0.00002 -0.00000 -0.00002 -2.91507 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02598 0.00000 -0.00000 0.00000 -0.00000 0.02598 D103 0.00996 0.00000 -0.00000 0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 0.00000 -0.00815 D108 3.13486 -0.00000 0.00000 -0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 -0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.078027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716863 2.594895 2 9 0 -3.549016 -0.961883 1.776659 3 9 0 -6.994106 -0.947358 -1.385877 4 8 0 -0.814747 0.224942 -1.275968 5 7 0 -2.101911 2.015406 0.698698 6 7 0 1.550929 -1.060912 0.252293 7 7 0 -1.836207 2.723548 -0.423167 8 7 0 -3.642120 3.569117 0.631609 9 7 0 8.616254 1.014730 -1.665559 10 6 0 -1.510494 -0.227552 -0.142382 11 6 0 -0.881036 -1.589879 0.279219 12 6 0 -1.350833 0.812440 0.994254 13 6 0 -2.997670 -0.432027 -0.467445 14 6 0 -0.814493 -2.562915 -0.902292 15 6 0 0.484314 -1.420827 0.894334 16 6 0 -3.942819 -0.785179 0.493551 17 6 0 -3.470369 -0.263530 -1.768787 18 6 0 2.651578 -0.990967 1.079625 19 6 0 -5.287140 -0.963906 0.218976 20 6 0 -4.810633 -0.433408 -2.097506 21 6 0 -3.185566 2.525973 1.302950 22 6 0 2.407051 -1.309674 2.386694 23 6 0 -5.697939 -0.780527 -1.092153 24 6 0 3.945300 -0.575425 0.504096 25 6 0 -2.786476 3.642796 -0.416280 26 6 0 5.143790 -0.717339 1.213528 27 6 0 3.978011 -0.023406 -0.781875 28 6 0 6.346649 -0.308177 0.660822 29 6 0 5.176114 0.387173 -1.344917 30 6 0 6.366447 0.247966 -0.623233 31 6 0 7.610797 0.671957 -1.200518 32 1 0 -1.537708 -2.008203 1.047573 33 1 0 -0.294337 1.072323 1.085267 34 1 0 -1.710221 0.424352 1.946367 35 1 0 -0.148924 -2.172568 -1.672750 36 1 0 -1.807661 -2.710407 -1.333200 37 1 0 -0.435136 -3.531212 -0.567386 38 1 0 -0.997093 1.175226 -1.371427 39 1 0 -2.754324 0.001197 -2.537039 40 1 0 -5.985200 -1.234271 1.000755 41 1 0 -5.166140 -0.300251 -3.111880 42 1 0 -3.593519 2.113600 2.214417 43 1 0 3.090658 -1.315289 3.222509 44 1 0 -2.856924 4.391242 -1.192046 45 1 0 5.146230 -1.162875 2.202339 46 1 0 3.049907 0.079673 -1.331675 47 1 0 7.271344 -0.422521 1.214934 48 1 0 5.194728 0.816508 -2.340227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743276 4.676589 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066723 3.481431 6.087446 2.960043 0.000000 6 N 2.560455 5.323809 8.701387 3.096034 4.796483 7 N 5.960377 4.621185 6.403615 2.830845 1.353013 8 N 7.148891 4.674373 5.975332 4.776651 2.188781 9 N 9.351763 12.796471 15.735671 9.472028 11.021348 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368281 2.390935 3.829435 12 C 3.658199 2.931278 6.372475 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924390 4.149422 6.405583 2.812788 5.018130 15 C 1.746808 4.154140 7.832644 3.017669 4.305175 16 C 5.227566 1.353762 3.587325 3.733146 3.357723 17 C 6.243756 3.614426 3.609843 2.744777 3.626942 18 C 2.535818 6.239717 9.955894 4.363789 5.637290 19 C 6.533474 2.333978 2.342982 4.863180 4.387723 20 C 7.389970 4.108542 2.353320 4.132246 4.599197 21 C 5.931042 3.538593 5.813673 4.191223 1.341681 22 C 1.716823 5.997319 10.136337 5.113719 5.851173 23 C 7.488398 3.588989 1.339461 4.989020 4.894466 24 C 3.983695 7.611409 11.107697 5.144634 6.581719 25 C 7.093360 5.156890 6.301887 4.038379 2.088110 26 C 4.710919 8.714459 12.415247 6.526075 7.761000 27 C 4.967478 8.005184 11.027505 4.824555 6.581360 28 C 6.084589 9.979810 13.511968 7.437806 8.762342 29 C 6.286459 9.364405 12.243239 5.993453 7.732862 30 C 6.762839 10.273248 13.435580 7.210835 8.751253 31 C 8.194580 11.665095 14.695569 8.437731 9.987420 32 H 2.779035 2.381536 6.067895 3.302794 4.077924 33 H 3.339745 3.899866 7.421090 2.562091 2.075130 34 H 3.327041 2.309029 6.395692 3.350386 2.059503 35 H 4.385497 4.992474 6.959881 2.519684 5.193943 36 H 4.792729 3.969997 5.478168 3.099262 5.152523 37 H 3.834291 4.668217 7.096923 3.841209 5.928413 38 H 5.211153 4.581484 6.361583 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324290 3.866869 40 H 6.940284 2.571228 2.606956 5.834925 5.072630 41 H 8.342753 5.191402 2.596015 4.751950 5.410385 42 H 5.805429 3.106801 5.821991 4.844729 2.128836 43 H 2.454234 6.804458 11.093920 6.153113 6.665278 44 H 8.042144 6.160207 6.756811 4.640646 3.128827 45 H 4.446119 8.707980 12.661339 7.039737 8.055927 46 H 4.891286 7.368336 10.096531 3.867785 5.866064 47 H 6.788082 10.848347 14.510091 8.485791 9.698860 48 H 7.106962 9.826723 12.352720 6.131589 7.994583 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609550 10.663842 12.730656 0.000000 10 C 3.197275 2.982267 4.422396 10.315733 0.000000 11 C 2.488973 4.473404 5.861996 10.038160 1.558813 12 C 3.532730 2.428374 3.602884 10.317865 1.548875 13 C 4.647932 3.362828 4.199094 11.764855 1.535959 14 C 3.030561 5.405566 6.924604 10.115390 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505952 4.193966 4.366849 12.869800 2.575183 17 C 5.471199 3.661122 4.525547 12.154466 2.547077 18 C 1.378694 6.016329 7.784967 6.865582 4.404423 19 C 6.838838 5.091031 4.839902 14.169362 3.864693 20 C 6.810638 4.649408 4.983341 13.511661 3.841329 21 C 6.033574 2.199837 1.321850 12.262906 3.532244 22 C 2.313114 6.493646 7.967145 7.770317 4.786896 23 C 7.377821 5.257286 5.110493 14.437723 4.329266 24 C 2.456036 6.720778 8.646527 5.390158 5.504964 25 C 6.433113 1.322148 1.354853 11.768164 4.084451 26 C 3.735059 7.952284 9.793087 4.831895 6.808662 27 C 2.834898 6.440462 8.542280 4.834452 5.529404 28 C 4.871595 8.793493 10.714932 3.509022 7.898502 29 C 4.217818 7.448551 9.580850 3.511581 6.821635 30 C 5.066450 8.570418 10.619609 2.595381 7.905918 31 C 6.468036 9.698411 11.763434 1.159612 9.226414 32 H 3.327087 4.964035 5.975623 10.936277 2.141834 33 H 2.941011 2.716483 4.200886 9.325716 2.162367 34 H 3.963711 3.304068 3.917955 10.955850 2.197212 35 H 2.798405 5.327319 7.104887 9.326697 2.824710 36 H 4.063835 5.509704 6.830676 11.074526 2.769644 37 H 3.273945 6.411382 7.882703 10.188191 3.500171 38 H 3.758882 2.000152 4.091336 9.619184 1.934404 39 H 5.238669 3.566874 4.853717 11.448876 2.708104 40 H 7.575189 5.908132 5.357128 15.012318 4.726864 41 H 7.550847 5.240324 5.595387 13.920324 4.710303 42 H 6.355534 3.227542 2.150854 12.858471 3.921031 43 H 3.355244 7.340106 8.712089 7.736563 5.803125 44 H 7.158301 2.101011 2.148986 11.969080 4.924218 45 H 4.091365 8.411420 10.104160 5.634151 7.119306 46 H 2.461061 5.629349 7.798329 5.654204 4.722930 47 H 5.835868 9.773873 11.635168 3.488798 8.888250 48 H 4.850065 7.532992 9.721037 3.493037 7.133063 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493818 0.000000 16 C 3.173011 3.085690 1.393390 3.859423 4.490455 17 C 3.557833 3.644796 1.394750 3.618240 4.906228 18 C 3.671335 4.390769 5.883862 4.290998 2.217238 19 C 4.450755 4.387593 2.448620 4.880434 5.828770 20 C 4.735819 4.804303 2.438019 4.683212 6.161377 21 C 4.826917 2.529375 3.452444 6.031738 5.404834 22 C 3.915543 4.534749 6.174737 4.771414 2.436475 23 C 5.073289 5.078185 2.793414 5.202018 6.525057 24 C 4.936922 5.496858 7.012081 5.346370 3.584050 25 C 5.612067 3.472980 4.080613 6.529607 6.168959 26 C 6.158960 6.675960 8.318080 6.586652 4.723082 27 C 5.214412 5.678895 6.994709 5.425099 4.119269 28 C 7.350361 7.785768 9.413003 7.668711 5.971557 29 C 6.575379 6.946482 8.261464 6.692257 5.504189 30 C 7.531142 7.905144 9.390067 7.716529 6.299791 31 C 8.911607 9.227544 10.690919 9.029886 7.717183 32 H 1.093884 2.827329 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618884 34 H 2.743002 1.089171 2.866600 4.223855 3.054087 35 H 2.164646 4.179445 3.549309 1.090393 2.748822 36 H 2.171201 4.246903 2.712318 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726855 38 H 3.222407 2.419337 2.720801 3.771887 3.750698 39 H 3.737919 3.885606 2.128409 3.606939 4.928007 40 H 5.167162 5.066204 3.424111 5.667723 6.473078 41 H 5.614696 5.714454 3.422377 5.379475 7.016628 42 H 4.981798 2.865564 3.745349 6.269502 5.555495 43 H 4.951031 5.405478 7.173817 5.815562 3.496365 44 H 6.468583 4.456012 4.879425 7.253674 7.021183 45 H 6.341029 6.897331 8.601453 6.865061 4.848802 46 H 4.564504 5.031243 6.130410 4.701195 3.713339 47 H 8.288521 8.712965 10.405918 8.628134 6.867545 48 H 7.040390 7.345961 8.495972 7.042648 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791233 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491746 4.159087 6.818430 4.215550 4.791855 22 C 6.646799 7.273686 1.367406 8.001195 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890915 7.762436 1.475678 9.245007 9.135363 25 C 4.666035 4.190032 7.299446 5.280016 4.851718 26 C 9.115341 9.127096 2.510762 10.481137 10.494480 27 C 8.058943 7.517314 2.482092 9.366390 8.896024 28 C 10.301877 10.113300 3.780893 11.660628 11.493868 29 C 9.375997 8.681287 3.761776 10.665404 10.048624 30 C 10.420920 9.916495 4.270238 11.746661 11.294462 31 C 11.767717 11.135093 5.705981 13.078524 12.502733 32 H 2.754503 3.835485 4.311138 3.979368 4.804533 33 H 4.136649 4.474071 3.596611 5.461206 5.726622 34 H 2.925429 4.168174 4.666868 4.207788 5.167322 35 H 4.583813 3.832185 4.100556 5.607205 4.993658 36 H 3.406233 2.990241 5.353784 4.191216 3.845352 37 H 4.579315 4.618847 4.323574 5.545391 5.575180 38 H 3.999830 2.888773 4.900290 5.050720 4.202140 39 H 3.348938 1.083056 6.579394 3.865514 2.147202 40 H 2.151803 3.864851 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389147 4.640241 7.065927 4.039948 5.153765 43 H 7.562938 8.310614 2.211319 8.906861 9.566121 44 H 5.551193 4.730312 8.029462 6.047689 5.283378 45 H 9.255994 9.530186 2.741045 10.622077 10.870138 46 H 7.278575 6.543917 2.668203 8.544000 7.914407 47 H 11.243192 11.149541 4.656574 12.609541 12.527830 48 H 9.700024 8.750824 4.629251 10.935673 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867609 0.000000 23 C 4.793900 8.835906 0.000000 24 C 7.817039 2.539589 9.776611 0.000000 25 C 2.088616 7.704307 5.338464 7.997330 0.000000 26 C 8.938974 3.035939 11.084370 1.399933 9.195443 27 C 7.884330 3.763274 9.710484 1.399827 7.702790 28 C 9.965333 4.416115 12.180646 2.421252 10.009211 29 C 9.027921 4.946911 10.939490 2.420815 8.652415 30 C 10.007021 5.211788 12.117223 2.794780 9.764410 31 C 11.236823 6.623740 13.388200 4.230548 10.841780 32 H 4.831088 4.224016 4.836645 5.693118 5.969595 33 H 3.243408 3.829506 6.113356 4.585559 3.882362 34 H 2.647157 4.489172 5.156184 5.921539 4.135070 35 H 6.336582 4.874082 5.750342 4.904304 6.507983 36 H 6.022258 5.793398 4.349345 6.405495 6.493228 37 H 6.910319 4.662601 5.961438 5.391936 7.551028 38 H 3.710286 5.646804 5.099110 5.568627 3.194229 39 H 4.615840 7.252677 3.371002 7.380105 4.214249 40 H 4.697734 8.506255 2.160709 9.964716 6.002133 41 H 5.603654 9.413101 2.143075 9.806597 5.336354 42 H 1.080393 6.910523 4.872162 8.184732 3.148067 43 H 7.604670 1.079786 9.805188 2.944076 8.506709 44 H 3.132449 8.545014 5.901571 8.591562 1.080254 45 H 9.156164 2.749298 11.340012 2.161333 9.637399 46 H 7.197692 4.021172 8.793300 2.144979 6.899070 47 H 10.865005 5.081477 13.177750 3.404591 10.970296 48 H 9.296469 5.885200 11.079639 3.404221 8.682690 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807076 6.140802 8.074822 7.519125 8.387941 33 H 5.726479 4.789550 6.796222 6.025036 6.925647 34 H 6.986987 6.324538 8.191605 7.632532 8.477413 35 H 6.201703 4.737526 7.149404 5.917413 7.029263 36 H 7.666865 6.402963 8.731530 7.639912 8.721930 37 H 6.497227 5.641505 7.608486 6.887991 7.781185 38 H 6.926344 5.151305 7.762800 6.223360 7.459311 39 H 8.772871 6.957409 9.651411 8.028822 9.322661 40 H 11.143021 10.193602 12.371245 11.519817 12.545818 41 H 11.188288 9.440395 12.115183 10.514605 11.810778 42 H 9.238862 8.418588 10.348217 9.620596 10.523012 43 H 2.934093 4.300169 4.263566 5.301782 5.288128 44 H 9.792641 8.147005 10.498734 8.976951 10.127234 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238704 3.322203 0.000000 34 H 9.841015 2.599022 1.779351 0.000000 35 H 8.278140 3.058740 4.261117 4.720132 0.000000 36 H 10.008264 2.496807 4.737951 4.537816 1.776506 37 H 9.099700 2.478571 4.893222 4.857086 1.774729 38 H 8.624283 4.034606 2.557303 3.475647 3.466686 39 H 10.472437 4.285707 4.507766 4.622786 3.501479 40 H 13.904331 4.514570 6.141127 4.681950 6.487691 41 H 12.955640 5.777860 6.575292 6.168816 5.545189 42 H 11.801559 4.751541 3.639209 2.544056 6.733983 43 H 6.629025 5.160644 4.661189 5.263396 5.932401 44 H 11.108841 6.907179 4.771607 5.186597 7.116737 45 H 4.584772 6.835429 5.986963 7.042424 6.638859 46 H 4.601056 5.573712 4.243929 5.789922 3.927015 47 H 2.673484 8.952194 7.713034 9.051005 8.152408 48 H 2.675298 8.048719 6.475283 8.136769 6.159117 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807582 0.000000 39 H 3.114193 4.662197 2.413475 0.000000 40 H 5.007809 6.207915 6.026121 4.947820 0.000000 41 H 4.500215 6.268649 4.752596 2.497633 4.296163 42 H 6.248674 7.041145 4.525511 5.267147 4.289681 43 H 6.833328 5.630705 6.634503 8.310797 9.344194 44 H 7.180132 8.307860 3.719396 4.592606 6.800065 45 H 7.953081 6.665737 7.481907 9.286308 11.196322 46 H 5.601832 5.076235 4.192854 5.928589 9.423367 47 H 9.703388 8.498851 8.809603 10.713116 13.283100 48 H 7.904852 7.330826 6.277412 7.993178 11.847305 41 42 43 44 45 41 H 0.000000 42 H 6.055515 0.000000 43 H 10.456075 7.579693 0.000000 44 H 5.570310 4.163438 9.350216 0.000000 45 H 11.633143 9.333737 2.299860 10.316034 0.000000 46 H 8.415278 7.800432 4.763211 7.314355 4.292756 47 H 13.169179 11.201612 4.722873 11.469423 2.457478 48 H 10.449411 9.983011 6.317888 8.884039 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408100336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986390710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3051 364. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000116 -0.000001750 -0.000001209 2 9 0.000000128 -0.000001309 -0.000000453 3 9 -0.000000085 0.000000939 -0.000000261 4 8 -0.000000104 0.000000916 0.000000184 5 7 0.000000074 -0.000000592 0.000001579 6 7 -0.000000005 -0.000000369 -0.000000786 7 7 -0.000000015 0.000000300 0.000002285 8 7 -0.000000037 -0.000000327 0.000002664 9 7 -0.000000014 0.000001192 0.000000301 10 6 -0.000000024 0.000000138 0.000000180 11 6 0.000000079 -0.000000266 -0.000000954 12 6 -0.000000034 -0.000000659 0.000000685 13 6 0.000000035 0.000000241 -0.000000087 14 6 -0.000000051 0.000000620 -0.000001728 15 6 0.000000002 -0.000000641 -0.000000943 16 6 -0.000000005 -0.000000408 -0.000000297 17 6 -0.000000116 0.000001270 0.000000028 18 6 0.000000041 -0.000000777 -0.000000729 19 6 0.000000004 -0.000000223 -0.000000386 20 6 -0.000000148 0.000001473 0.000000011 21 6 0.000000170 -0.000001175 0.000001960 22 6 0.000000125 -0.000001626 -0.000000959 23 6 0.000000018 0.000000738 -0.000000116 24 6 0.000000032 -0.000000354 -0.000000527 25 6 -0.000000014 0.000000321 0.000002758 26 6 0.000000185 -0.000000879 -0.000000685 27 6 0.000000013 0.000000649 -0.000000228 28 6 0.000000061 -0.000000424 -0.000000625 29 6 0.000000059 0.000000949 0.000000140 30 6 0.000000055 0.000000462 -0.000000127 31 6 -0.000000418 0.000000749 0.000000327 32 1 0.000000079 -0.000000766 -0.000001279 33 1 -0.000000011 -0.000000798 0.000000848 34 1 0.000000110 -0.000001364 0.000000415 35 1 -0.000000079 0.000001148 -0.000001462 36 1 -0.000000079 0.000000919 -0.000001775 37 1 -0.000000032 0.000000375 -0.000002400 38 1 -0.000000042 0.000000963 0.000000925 39 1 -0.000000107 0.000001834 0.000000220 40 1 0.000000077 -0.000000774 -0.000000508 41 1 -0.000000162 0.000002204 0.000000115 42 1 0.000000066 -0.000001611 0.000001788 43 1 0.000000196 -0.000002261 -0.000001014 44 1 -0.000000054 0.000000836 0.000003339 45 1 0.000000103 -0.000001600 -0.000001005 46 1 -0.000000067 0.000000957 -0.000000021 47 1 0.000000019 -0.000000887 -0.000000608 48 1 -0.000000145 0.000001648 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000070 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 19 91 DE= -1.73D-11 DEPred=-1.08D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00183 0.00230 0.00310 0.00560 0.00672 Eigenvalues --- 0.00697 0.01040 0.01269 0.01509 0.01621 Eigenvalues --- 0.01844 0.01865 0.02037 0.02092 0.02103 Eigenvalues --- 0.02151 0.02165 0.02183 0.02204 0.02211 Eigenvalues --- 0.02218 0.02230 0.02244 0.02270 0.02277 Eigenvalues --- 0.02286 0.02299 0.02348 0.02438 0.02512 Eigenvalues --- 0.02574 0.02877 0.03206 0.03629 0.03894 Eigenvalues --- 0.04936 0.05159 0.05318 0.05591 0.05632 Eigenvalues --- 0.05703 0.05843 0.06432 0.06570 0.06943 Eigenvalues --- 0.08165 0.08237 0.08409 0.09415 0.12499 Eigenvalues --- 0.14143 0.14875 0.15137 0.15952 0.15992 Eigenvalues --- 0.15999 0.16003 0.16005 0.16016 0.16030 Eigenvalues --- 0.16070 0.16131 0.16158 0.16380 0.17298 Eigenvalues --- 0.18136 0.19527 0.20701 0.21922 0.22220 Eigenvalues --- 0.22771 0.22860 0.23147 0.23928 0.24172 Eigenvalues --- 0.24252 0.24710 0.24727 0.24996 0.25061 Eigenvalues --- 0.25335 0.25747 0.25941 0.27119 0.27686 Eigenvalues --- 0.28749 0.29623 0.30731 0.31443 0.31737 Eigenvalues --- 0.32537 0.32932 0.33455 0.34248 0.34523 Eigenvalues --- 0.34586 0.34761 0.34849 0.34974 0.35180 Eigenvalues --- 0.35472 0.35498 0.35538 0.35660 0.35686 Eigenvalues --- 0.35789 0.35878 0.35997 0.36177 0.36491 Eigenvalues --- 0.37069 0.40757 0.41766 0.42286 0.42797 Eigenvalues --- 0.43128 0.43659 0.44619 0.45757 0.46627 Eigenvalues --- 0.46727 0.47143 0.47430 0.47842 0.47937 Eigenvalues --- 0.47964 0.49441 0.50016 0.50985 0.51994 Eigenvalues --- 0.52829 0.53443 0.54912 0.56004 0.61313 Eigenvalues --- 0.63676 0.65552 1.28781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.12765112D-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= 1.82744046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 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0.00000 0.00000 0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00815 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 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 0.000029 0.000004 NO Predicted change in Energy=-3.417917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752265 -1.716820 2.594913 2 9 0 -3.549023 -0.961911 1.776653 3 9 0 -6.994095 -0.947378 -1.385902 4 8 0 -0.814742 0.224954 -1.275949 5 7 0 -2.101927 2.015410 0.698706 6 7 0 1.550933 -1.060908 0.252299 7 7 0 -1.836200 2.723561 -0.423148 8 7 0 -3.642154 3.569103 0.631581 9 7 0 8.616262 1.014691 -1.665584 10 6 0 -1.510495 -0.227545 -0.142368 11 6 0 -0.881032 -1.589869 0.279235 12 6 0 -1.350850 0.812447 0.994270 13 6 0 -2.997668 -0.432028 -0.467442 14 6 0 -0.814489 -2.562908 -0.902273 15 6 0 0.484318 -1.420811 0.894347 16 6 0 -3.942820 -0.785197 0.493544 17 6 0 -3.470361 -0.263518 -1.768785 18 6 0 2.651582 -0.990953 1.079629 19 6 0 -5.287137 -0.963932 0.218961 20 6 0 -4.810622 -0.433402 -2.097513 21 6 0 -3.185606 2.525962 1.302929 22 6 0 2.407057 -1.309638 2.386704 23 6 0 -5.697931 -0.780541 -1.092169 24 6 0 3.945305 -0.575422 0.504093 25 6 0 -2.786480 3.642798 -0.416283 26 6 0 5.143802 -0.717375 1.213508 27 6 0 3.978010 -0.023376 -0.781866 28 6 0 6.346661 -0.308224 0.660796 29 6 0 5.176114 0.387193 -1.344914 30 6 0 6.366453 0.247947 -0.623248 31 6 0 7.610804 0.671927 -1.200538 32 1 0 -1.537702 -2.008193 1.047592 33 1 0 -0.294356 1.072333 1.085295 34 1 0 -1.710247 0.424357 1.946380 35 1 0 -0.148923 -2.172561 -1.672733 36 1 0 -1.807658 -2.710405 -1.333179 37 1 0 -0.435129 -3.531203 -0.567364 38 1 0 -0.997083 1.175240 -1.371403 39 1 0 -2.754314 0.001223 -2.537030 40 1 0 -5.985200 -1.234312 1.000732 41 1 0 -5.166125 -0.300236 -3.111887 42 1 0 -3.593578 2.113580 2.214384 43 1 0 3.090665 -1.315239 3.222518 44 1 0 -2.856915 4.391248 -1.192048 45 1 0 5.146244 -1.162936 2.202307 46 1 0 3.049902 0.079731 -1.331653 47 1 0 7.271361 -0.422598 1.214893 48 1 0 5.194724 0.816549 -2.340215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743285 4.676589 0.000000 4 O 4.605384 4.266534 6.290537 0.000000 5 N 5.066710 3.481451 6.087447 2.960041 0.000000 6 N 2.560455 5.323815 8.701385 3.096030 4.796499 7 N 5.960354 4.621211 6.403637 2.830845 1.353013 8 N 7.148886 4.674393 5.975312 4.776637 2.188782 9 N 9.351761 12.796488 15.735666 9.472029 11.021383 10 C 3.851069 2.894396 5.668722 1.404931 2.467396 11 C 2.836572 3.123262 6.368282 2.390935 3.829436 12 C 3.658188 2.931285 6.372473 2.405505 1.448653 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924397 4.149399 6.405573 2.812793 5.018130 15 C 1.746809 4.154141 7.832646 3.017662 4.305178 16 C 5.227571 1.353762 3.587325 3.733146 3.357735 17 C 6.243758 3.614425 3.609843 2.744777 3.626933 18 C 2.535818 6.239727 9.955895 4.363781 5.637302 19 C 6.533481 2.333978 2.342982 4.863180 4.387733 20 C 7.389975 4.108542 2.353320 4.132246 4.599190 21 C 5.931041 3.538607 5.813647 4.191210 1.341681 22 C 1.716823 5.997329 10.136343 5.113706 5.851172 23 C 7.488406 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611421 11.107696 5.144629 6.581740 25 C 7.093343 5.156916 6.301896 4.038370 2.088110 26 C 4.710919 8.714478 12.415247 6.526073 7.761039 27 C 4.967476 8.005192 11.027499 4.824548 6.581366 28 C 6.084589 9.979830 13.511968 7.437806 8.762383 29 C 6.286457 9.364415 12.243233 5.993450 7.732875 30 C 6.762838 10.273264 13.435576 7.210833 8.751283 31 C 8.194578 11.665111 14.695564 8.437731 9.987453 32 H 2.779038 2.381522 6.067903 3.302795 4.077923 33 H 3.339720 3.899869 7.421089 2.562094 2.075129 34 H 3.327041 2.309035 6.395686 3.350387 2.059503 35 H 4.385503 4.992456 6.959866 2.519688 5.193944 36 H 4.792736 3.969967 5.478155 3.099271 5.152521 37 H 3.834304 4.668192 7.096915 3.841213 5.928413 38 H 5.211131 4.581492 6.361594 0.972318 2.492372 39 H 6.448613 4.490774 4.494517 2.324290 3.866853 40 H 6.940293 2.571228 2.606956 5.834926 5.072644 41 H 8.342758 5.191402 2.596015 4.751950 5.410374 42 H 5.805439 3.106805 5.821944 4.844715 2.128836 43 H 2.454235 6.804471 11.093928 6.153097 6.665273 44 H 8.042123 6.160236 6.756831 4.640637 3.128827 45 H 4.446120 8.708000 12.661341 7.039735 8.055973 46 H 4.891283 7.368337 10.096523 3.867773 5.866051 47 H 6.788083 10.848370 14.510092 8.485793 9.698910 48 H 7.106960 9.826730 12.352711 6.131585 7.994587 6 7 8 9 10 6 N 0.000000 7 N 5.123583 0.000000 8 N 6.967712 2.255851 0.000000 9 N 7.609550 10.663857 12.730701 0.000000 10 C 3.197280 2.982272 4.422386 10.315743 0.000000 11 C 2.488972 4.473407 5.861990 10.038160 1.558814 12 C 3.532750 2.428373 3.602884 10.317899 1.548875 13 C 4.647934 3.362843 4.199079 11.764859 1.535959 14 C 3.030555 5.405572 6.924591 10.115381 2.552607 15 C 1.295926 4.929140 6.480436 8.866421 2.545180 16 C 5.505955 4.193991 4.366851 12.869809 2.575182 17 C 5.471198 3.661129 4.525512 12.154461 2.547077 18 C 1.378694 6.016323 7.784984 6.865581 4.404425 19 C 6.838840 5.091058 4.839900 14.169367 3.864693 20 C 6.810636 4.649419 4.983304 13.511652 3.841329 21 C 6.033595 2.199837 1.321850 12.262956 3.532234 22 C 2.313115 6.493627 7.967152 7.770314 4.786893 23 C 7.377820 5.257308 5.110473 14.437721 4.329266 24 C 2.456036 6.720779 8.646553 5.390157 5.504970 25 C 6.433118 1.322148 1.354853 11.768187 4.084448 26 C 3.735056 7.952302 9.793138 4.831895 6.808671 27 C 2.834903 6.440449 8.542285 4.834451 5.529406 28 C 4.871592 8.793513 10.714987 3.509022 7.898512 29 C 4.217822 7.448545 9.580863 3.511581 6.821639 30 C 5.066450 8.570427 10.619646 2.595380 7.905925 31 C 6.468036 9.698424 11.763475 1.159612 9.226423 32 H 3.327087 4.964038 5.975618 10.936276 2.141834 33 H 2.941036 2.716475 4.200889 9.325758 2.162368 34 H 3.963738 3.304068 3.917957 10.955892 2.197213 35 H 2.798398 5.327324 7.104874 9.326687 2.824710 36 H 4.063829 5.509714 6.830657 11.074517 2.769644 37 H 3.273935 6.411387 7.882692 10.188175 3.500171 38 H 3.758876 2.000151 4.091323 9.619185 1.934405 39 H 5.238667 3.566870 4.853672 11.448866 2.708104 40 H 7.575191 5.908163 5.357138 15.012326 4.726863 41 H 7.550844 5.240331 5.595340 13.920309 4.710303 42 H 6.355561 3.227542 2.150854 12.858534 3.921017 43 H 3.355244 7.340081 8.712095 7.736558 5.803121 44 H 7.158301 2.101011 2.148987 11.969092 4.924218 45 H 4.091357 8.411445 10.104223 5.634152 7.119315 46 H 2.461071 5.629317 7.798308 5.654204 4.722927 47 H 5.835865 9.773902 11.635236 3.488797 8.888262 48 H 4.850070 7.532977 9.721035 3.493037 7.133066 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908654 3.081558 0.000000 15 C 1.507025 2.892277 3.867349 2.493818 0.000000 16 C 3.173006 3.085693 1.393390 3.859406 4.490456 17 C 3.557839 3.644791 1.394750 3.618244 4.906229 18 C 3.671335 4.390786 5.883864 4.290994 2.217237 19 C 4.450752 4.387594 2.448620 4.880417 5.828772 20 C 4.735823 4.804298 2.438019 4.683212 6.161379 21 C 4.826911 2.529374 3.452425 6.031725 5.404840 22 C 3.915544 4.534752 6.174739 4.771416 2.436475 23 C 5.073290 5.078183 2.793414 5.202009 6.525059 24 C 4.936922 5.496882 7.012084 5.346364 3.584050 25 C 5.612066 3.472979 4.080615 6.529604 6.168955 26 C 6.158956 6.675996 8.318085 6.586634 4.723079 27 C 5.214416 5.678909 6.994708 5.425106 4.119272 28 C 7.350358 7.785807 9.413009 7.668693 5.971555 29 C 6.575383 6.946502 8.261464 6.692261 5.504191 30 C 7.531142 7.905175 9.390070 7.716521 6.299791 31 C 8.911607 9.227577 10.690923 9.029877 7.717182 32 H 1.093884 2.827325 2.628901 2.152375 2.111177 33 H 2.842752 1.091791 3.461501 4.175637 2.618885 34 H 2.743005 1.089171 2.866598 4.223856 3.054101 35 H 2.164646 4.179450 3.549300 1.090393 2.748822 36 H 2.171201 4.246901 2.712310 1.092620 3.446458 37 H 2.164334 4.705799 4.022621 1.092554 2.726855 38 H 3.222406 2.419335 2.720808 3.771892 3.750687 39 H 3.737929 3.885599 2.128409 3.606955 4.928009 40 H 5.167156 5.066208 3.424111 5.667702 6.473080 41 H 5.614702 5.714448 3.422377 5.379481 7.016631 42 H 4.981791 2.865564 3.745319 6.269484 5.555507 43 H 4.951032 5.405478 7.173818 5.815566 3.496365 44 H 6.468581 4.456011 4.879432 7.253672 7.021176 45 H 6.341021 6.897371 8.601459 6.865033 4.848795 46 H 4.564512 5.031243 6.130405 4.701216 3.713344 47 H 8.288515 8.713009 10.405926 8.628110 6.867542 48 H 7.040397 7.345975 8.495970 7.042659 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623592 6.791231 0.000000 19 C 1.383666 2.782515 7.985283 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491740 4.159052 6.818455 4.215540 4.791817 22 C 6.646806 7.273685 1.367406 8.001203 8.542299 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890921 7.762433 1.475678 9.245011 9.135359 25 C 4.666053 4.190019 7.299447 5.280036 4.851709 26 C 9.115352 9.127095 2.510762 10.481145 10.494477 27 C 8.058945 7.517308 2.482092 9.366390 8.896016 28 C 10.301888 10.113297 3.780893 11.660636 11.493864 29 C 9.376001 8.681280 3.761775 10.665405 10.048616 30 C 10.420928 9.916490 4.270238 11.746665 11.294455 31 C 11.767725 11.135088 5.705980 13.078528 12.502725 32 H 2.754501 3.835497 4.311138 3.979369 4.804545 33 H 4.136651 4.474068 3.596628 5.461207 5.726619 34 H 2.925429 4.168168 4.666896 4.207786 5.167315 35 H 4.583796 3.832182 4.100551 5.607186 4.993651 36 H 3.406209 2.990249 5.353781 4.191191 3.845354 37 H 4.579298 4.618854 4.323568 5.545374 5.575184 38 H 3.999839 2.888779 4.900276 5.050731 4.202148 39 H 3.348938 1.083056 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640570 1.082387 3.408843 41 H 3.838072 2.163536 8.897328 3.398482 1.083084 42 H 3.389125 4.640195 7.065962 4.039917 5.153714 43 H 7.562946 8.310613 2.211318 8.906871 9.566123 44 H 5.551216 4.730306 8.029455 6.047717 5.283378 45 H 9.256006 9.530184 2.741044 10.622087 10.870136 46 H 7.278572 6.543908 2.668202 8.543996 7.914397 47 H 11.243206 11.149539 4.656573 12.609552 12.527827 48 H 9.700026 8.750816 4.629251 10.935671 10.086042 21 22 23 24 25 21 C 0.000000 22 C 6.867625 0.000000 23 C 4.793874 8.835911 0.000000 24 C 7.817072 2.539588 9.776611 0.000000 25 C 2.088616 7.704297 5.338472 7.997338 0.000000 26 C 8.939030 3.035941 11.084372 1.399933 9.195472 27 C 7.884345 3.763270 9.710480 1.399827 7.702780 28 C 9.965393 4.416116 12.180647 2.421252 10.009243 29 C 9.027944 4.946907 10.939485 2.420815 8.652412 30 C 10.007065 5.211785 12.117221 2.794780 9.764427 31 C 11.236871 6.623737 13.388197 4.230547 10.841801 32 H 4.831081 4.224017 4.836652 5.693118 5.969596 33 H 3.243413 3.829501 6.113355 4.585588 3.882359 34 H 2.647160 4.489189 5.156178 5.921573 4.135071 35 H 6.336570 4.874084 5.750327 4.904297 6.507978 36 H 6.022237 5.793400 4.349332 6.405490 6.493225 37 H 6.910309 4.662605 5.961430 5.391926 7.551025 38 H 3.710275 5.646783 5.099119 5.568618 3.194220 39 H 4.615800 7.252673 3.371002 7.380099 4.214223 40 H 4.697734 8.506266 2.160709 9.964724 6.002161 41 H 5.603610 9.413101 2.143075 9.806590 5.336338 42 H 1.080393 6.910552 4.872117 8.184778 3.148067 43 H 7.604684 1.079786 9.805195 2.944074 8.506694 44 H 3.132450 8.544996 5.901588 8.591560 1.080254 45 H 9.156232 2.749304 11.340015 2.161333 9.637439 46 H 7.197682 4.021166 8.793293 2.144979 6.899037 47 H 10.865077 5.081480 13.177753 3.404590 10.970339 48 H 9.296479 5.885195 11.079632 3.404221 8.682674 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140806 8.074819 7.519128 8.387941 33 H 5.726522 4.789570 6.796267 6.025062 6.925685 34 H 6.987034 6.324560 8.191653 7.632560 8.477452 35 H 6.201684 4.737533 7.149386 5.917417 7.029254 36 H 7.666848 6.402970 8.731513 7.639916 8.721923 37 H 6.497199 5.641512 7.608459 6.887994 7.781171 38 H 6.926342 5.151290 7.762801 6.223350 7.459308 39 H 8.772865 6.957399 9.651404 8.028811 9.322652 40 H 11.143032 10.193605 12.371257 11.519820 12.545825 41 H 11.188281 9.440385 12.115174 10.514593 11.810766 42 H 9.238932 8.418613 10.348291 9.620630 10.523068 43 H 2.934098 4.300161 4.263568 5.301774 5.288124 44 H 9.792660 8.146985 10.498756 8.976936 10.127240 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794503 0.000000 33 H 8.238744 3.322194 0.000000 34 H 9.841056 2.599017 1.779351 0.000000 35 H 8.278130 3.058740 4.261127 4.720137 0.000000 36 H 10.008256 2.496807 4.737953 4.537810 1.776506 37 H 9.099684 2.478570 4.893225 4.857087 1.774729 38 H 8.624282 4.034606 2.557300 3.475645 3.466691 39 H 10.472427 4.285722 4.507762 4.622779 3.501487 40 H 13.904339 4.514568 6.141129 4.681949 6.487669 41 H 12.955627 5.777874 6.575289 6.168808 5.545186 42 H 11.801620 4.751530 3.639218 2.544059 6.733968 43 H 6.629020 5.160647 4.661179 5.263410 5.932403 44 H 11.108850 6.907181 4.771603 5.186598 7.116731 45 H 4.584772 6.835420 5.987009 7.042477 6.638831 46 H 4.601056 5.573719 4.243932 5.789930 3.927039 47 H 2.673484 8.952189 7.713085 9.051060 8.152384 48 H 2.675298 8.048724 6.475303 8.136789 6.159129 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969474 4.807586 0.000000 39 H 3.114216 4.662214 2.413476 0.000000 40 H 5.007779 6.207892 6.026132 4.947820 0.000000 41 H 4.500225 6.268658 4.752602 2.497632 4.296163 42 H 6.248643 7.041129 4.525499 5.267101 4.289660 43 H 6.833332 5.630713 6.634476 8.310791 9.344207 44 H 7.180134 8.307859 3.719389 4.592584 6.800101 45 H 7.953054 6.665695 7.481908 9.286303 11.196336 46 H 5.601852 5.076261 4.192828 5.928577 9.423364 47 H 9.703365 8.498815 8.809607 10.713109 13.283115 48 H 7.904864 7.330839 6.277398 7.993166 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055458 0.000000 43 H 10.456075 7.579726 0.000000 44 H 5.570301 4.163439 9.350192 0.000000 45 H 11.633137 9.333821 2.299876 10.316064 0.000000 46 H 8.415266 7.800433 4.763200 7.314312 4.292755 47 H 13.169170 11.201700 4.722878 11.469457 2.457480 48 H 10.449396 9.983032 6.317878 8.884011 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629030 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406510274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984800357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3387 3118. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000073 -0.000001895 -0.000001215 2 9 0.000000027 -0.000001262 -0.000000400 3 9 -0.000000168 0.000000936 -0.000000262 4 8 0.000000043 0.000000806 0.000000282 5 7 -0.000000261 -0.000000457 0.000001493 6 7 0.000000025 -0.000000171 -0.000000667 7 7 -0.000000008 0.000000272 0.000001829 8 7 0.000000205 -0.000000529 0.000002922 9 7 -0.000000188 0.000001173 0.000000401 10 6 -0.000000013 0.000000075 -0.000000064 11 6 0.000000001 -0.000000153 -0.000001046 12 6 0.000000240 -0.000000834 0.000000665 13 6 -0.000000092 0.000000348 -0.000000163 14 6 -0.000000040 0.000000600 -0.000001759 15 6 0.000000103 -0.000000598 -0.000000949 16 6 0.000000145 -0.000000367 -0.000000151 17 6 -0.000000099 0.000001239 0.000000060 18 6 0.000000045 -0.000000750 -0.000000816 19 6 -0.000000123 -0.000000159 -0.000000408 20 6 -0.000000123 0.000001422 0.000000014 21 6 0.000000045 -0.000000784 0.000002072 22 6 0.000000173 -0.000001711 -0.000000964 23 6 0.000000126 0.000000792 -0.000000210 24 6 0.000000082 -0.000000394 -0.000000499 25 6 -0.000000080 0.000000140 0.000002934 26 6 0.000000052 -0.000000824 -0.000000755 27 6 -0.000000072 0.000000544 -0.000000169 28 6 -0.000000111 -0.000000514 -0.000000385 29 6 -0.000000078 0.000000909 0.000000119 30 6 -0.000000032 0.000000476 -0.000000106 31 6 0.000000118 0.000000896 0.000000060 32 1 0.000000113 -0.000000812 -0.000001240 33 1 0.000000133 -0.000000770 0.000000900 34 1 0.000000014 -0.000001424 0.000000479 35 1 -0.000000078 0.000001159 -0.000001452 36 1 -0.000000038 0.000000921 -0.000001744 37 1 -0.000000019 0.000000392 -0.000002422 38 1 -0.000000148 0.000000964 0.000000999 39 1 -0.000000120 0.000001740 0.000000226 40 1 0.000000072 -0.000000728 -0.000000461 41 1 -0.000000149 0.000002152 0.000000135 42 1 0.000000087 -0.000001524 0.000001704 43 1 0.000000177 -0.000002285 -0.000001031 44 1 -0.000000087 0.000000809 0.000003322 45 1 0.000000118 -0.000001554 -0.000000992 46 1 -0.000000057 0.000000912 -0.000000057 47 1 0.000000092 -0.000000836 -0.000000563 48 1 -0.000000125 0.000001660 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000000918 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 0.000000069 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 19 92 DE= 4.23D-11 DEPred=-3.42D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00160 0.00296 0.00359 0.00422 0.00609 Eigenvalues --- 0.00672 0.01040 0.01247 0.01511 0.01618 Eigenvalues --- 0.01823 0.01848 0.02033 0.02093 0.02102 Eigenvalues --- 0.02151 0.02164 0.02182 0.02203 0.02210 Eigenvalues --- 0.02217 0.02229 0.02243 0.02260 0.02275 Eigenvalues --- 0.02284 0.02289 0.02344 0.02426 0.02510 Eigenvalues --- 0.02558 0.02855 0.03171 0.03625 0.03895 Eigenvalues --- 0.04973 0.05160 0.05325 0.05584 0.05631 Eigenvalues --- 0.05701 0.05844 0.06410 0.06483 0.06986 Eigenvalues --- 0.08150 0.08289 0.08396 0.09409 0.12382 Eigenvalues --- 0.14160 0.15078 0.15181 0.15938 0.15994 Eigenvalues --- 0.15999 0.16003 0.16004 0.16017 0.16031 Eigenvalues --- 0.16055 0.16123 0.16149 0.16440 0.17257 Eigenvalues --- 0.18111 0.19549 0.20751 0.21948 0.22263 Eigenvalues --- 0.22783 0.22880 0.23237 0.23975 0.24186 Eigenvalues --- 0.24254 0.24669 0.24708 0.24998 0.25084 Eigenvalues --- 0.25354 0.25749 0.25934 0.27130 0.27780 Eigenvalues --- 0.28942 0.29846 0.30766 0.31414 0.31753 Eigenvalues --- 0.32584 0.33017 0.33468 0.34254 0.34523 Eigenvalues --- 0.34595 0.34768 0.34851 0.34979 0.35208 Eigenvalues --- 0.35476 0.35498 0.35546 0.35667 0.35674 Eigenvalues --- 0.35767 0.35874 0.35989 0.36159 0.36491 Eigenvalues --- 0.37168 0.40673 0.41785 0.42215 0.42774 Eigenvalues --- 0.43156 0.43681 0.44646 0.45934 0.46619 Eigenvalues --- 0.46728 0.47092 0.47458 0.47811 0.47907 Eigenvalues --- 0.47991 0.49498 0.50032 0.51040 0.51972 Eigenvalues --- 0.52777 0.53434 0.54859 0.56040 0.61328 Eigenvalues --- 0.63715 0.65538 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.83415597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59925 0.40075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.192861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716831 2.594906 2 9 0 -3.549020 -0.961910 1.776653 3 9 0 -6.994101 -0.947372 -1.385892 4 8 0 -0.814746 0.224947 -1.275957 5 7 0 -2.101922 2.015407 0.698701 6 7 0 1.550932 -1.060912 0.252295 7 7 0 -1.836204 2.723552 -0.423158 8 7 0 -3.642128 3.569120 0.631600 9 7 0 8.616259 1.014706 -1.665573 10 6 0 -1.510496 -0.227550 -0.142374 11 6 0 -0.881034 -1.589875 0.279227 12 6 0 -1.350846 0.812441 0.994263 13 6 0 -2.997670 -0.432031 -0.467444 14 6 0 -0.814490 -2.562912 -0.902283 15 6 0 0.484316 -1.420818 0.894340 16 6 0 -3.942821 -0.785196 0.493545 17 6 0 -3.470366 -0.263523 -1.768786 18 6 0 2.651579 -0.990957 1.079627 19 6 0 -5.287139 -0.963927 0.218966 20 6 0 -4.810629 -0.433403 -2.097510 21 6 0 -3.185583 2.525974 1.302942 22 6 0 2.407052 -1.309646 2.386701 23 6 0 -5.697936 -0.780537 -1.092163 24 6 0 3.945302 -0.575423 0.504094 25 6 0 -2.786472 3.642801 -0.416279 26 6 0 5.143796 -0.717357 1.213517 27 6 0 3.978011 -0.023391 -0.781871 28 6 0 6.346655 -0.308202 0.660808 29 6 0 5.176115 0.387182 -1.344917 30 6 0 6.366451 0.247954 -0.623242 31 6 0 7.610801 0.671939 -1.200530 32 1 0 -1.537704 -2.008200 1.047582 33 1 0 -0.294351 1.072325 1.085286 34 1 0 -1.710243 0.424352 1.946373 35 1 0 -0.148922 -2.172565 -1.672741 36 1 0 -1.807658 -2.710407 -1.333190 37 1 0 -0.435131 -3.531209 -0.567375 38 1 0 -0.997089 1.175232 -1.371413 39 1 0 -2.754321 0.001215 -2.537034 40 1 0 -5.985200 -1.234304 1.000739 41 1 0 -5.166134 -0.300238 -3.111884 42 1 0 -3.593546 2.113599 2.214405 43 1 0 3.090659 -1.315248 3.222516 44 1 0 -2.856911 4.391250 -1.192044 45 1 0 5.146237 -1.162906 2.202322 46 1 0 3.049905 0.079703 -1.331665 47 1 0 7.271352 -0.422562 1.214912 48 1 0 5.194727 0.816527 -2.340222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743280 4.676589 0.000000 4 O 4.605387 4.266535 6.290537 0.000000 5 N 5.066710 3.481449 6.087447 2.960041 0.000000 6 N 2.560455 5.323813 8.701387 3.096033 4.796494 7 N 5.960357 4.621205 6.403628 2.830843 1.353013 8 N 7.148881 4.674403 5.975341 4.776647 2.188781 9 N 9.351761 12.796482 15.735670 9.472031 11.021370 10 C 3.851069 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123264 6.368283 2.390935 3.829436 12 C 3.658187 2.931284 6.372473 2.405505 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855208 14 C 3.924397 4.149406 6.405580 2.812791 5.018131 15 C 1.746809 4.154140 7.832646 3.017664 4.305176 16 C 5.227566 1.353762 3.587325 3.733146 3.357734 17 C 6.243756 3.614426 3.609843 2.744777 3.626934 18 C 2.535818 6.239722 9.955895 4.363784 5.637295 19 C 6.533476 2.333978 2.342982 4.863180 4.387732 20 C 7.389973 4.108542 2.353320 4.132246 4.599191 21 C 5.931035 3.538618 5.813671 4.191219 1.341681 22 C 1.716823 5.997322 10.136340 5.113709 5.851167 23 C 7.488401 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611416 11.107698 5.144631 6.581731 25 C 7.093344 5.156917 6.301903 4.038376 2.088110 26 C 4.710919 8.714470 12.415248 6.526074 7.761021 27 C 4.967477 8.005190 11.027503 4.824553 6.581365 28 C 6.084588 9.979822 13.511969 7.437807 8.762365 29 C 6.286458 9.364413 12.243238 5.993454 7.732872 30 C 6.762838 10.273258 13.435579 7.210836 8.751271 31 C 8.194579 11.665106 14.695568 8.437733 9.987440 32 H 2.779037 2.381525 6.067902 3.302795 4.077925 33 H 3.339721 3.899868 7.421088 2.562095 2.075129 34 H 3.327038 2.309032 6.395684 3.350386 2.059503 35 H 4.385502 4.992462 6.959875 2.519686 5.193943 36 H 4.792736 3.969977 5.478163 3.099266 5.152522 37 H 3.834304 4.668198 7.096920 3.841211 5.928413 38 H 5.211136 4.581490 6.361590 0.972319 2.492373 39 H 6.448612 4.490774 4.494517 2.324289 3.866856 40 H 6.940287 2.571228 2.606957 5.834926 5.072642 41 H 8.342756 5.191402 2.596015 4.751949 5.410376 42 H 5.805429 3.106825 5.821981 4.844725 2.128836 43 H 2.454235 6.804463 11.093924 6.153101 6.665268 44 H 8.042124 6.160236 6.756834 4.640643 3.128827 45 H 4.446119 8.707990 12.661341 7.039736 8.055951 46 H 4.891284 7.368339 10.096529 3.867781 5.866060 47 H 6.788082 10.848360 14.510092 8.485793 9.698888 48 H 7.106961 9.826730 12.352717 6.131590 7.994589 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967707 2.255851 0.000000 9 N 7.609550 10.663852 12.730675 0.000000 10 C 3.197280 2.982269 4.422397 10.315741 0.000000 11 C 2.488972 4.473405 5.861999 10.038160 1.558814 12 C 3.532744 2.428374 3.602885 10.317888 1.548875 13 C 4.647935 3.362837 4.199099 11.764859 1.535959 14 C 3.030557 5.405568 6.924605 10.115383 2.552607 15 C 1.295926 4.929140 6.480436 8.866422 2.545180 16 C 5.505955 4.193983 4.366869 12.869807 2.575183 17 C 5.471200 3.661123 4.525539 12.154466 2.547077 18 C 1.378694 6.016323 7.784972 6.865582 4.404424 19 C 6.838840 5.091049 4.839922 14.169367 3.864693 20 C 6.810639 4.649411 4.983335 13.511658 3.841329 21 C 6.033588 2.199837 1.321850 12.262932 3.532244 22 C 2.313115 6.493629 7.967140 7.770315 4.786892 23 C 7.377822 5.257298 5.110501 14.437724 4.329266 24 C 2.456036 6.720777 8.646537 5.390158 5.504968 25 C 6.433116 1.322148 1.354853 11.768173 4.084453 26 C 3.735057 7.952293 9.793109 4.831895 6.808668 27 C 2.834901 6.440455 8.542280 4.834451 5.529407 28 C 4.871593 8.793503 10.714956 3.509022 7.898508 29 C 4.217821 7.448549 9.580854 3.511581 6.821640 30 C 5.066450 8.570424 10.619624 2.595380 7.905924 31 C 6.468036 9.698419 11.763451 1.159612 9.226421 32 H 3.327087 4.964037 5.975629 10.936276 2.141834 33 H 2.941028 2.716480 4.200884 9.325745 2.162368 34 H 3.963732 3.304068 3.917955 10.955880 2.197212 35 H 2.798399 5.327320 7.104887 9.326690 2.824710 36 H 4.063831 5.509708 6.830676 11.074519 2.769643 37 H 3.273938 6.411383 7.882705 10.188181 3.500171 38 H 3.758880 2.000149 4.091331 9.619187 1.934405 39 H 5.238671 3.566865 4.853698 11.448873 2.708104 40 H 7.575191 5.908154 5.357157 15.012324 4.726863 41 H 7.550847 5.240323 5.595372 13.920318 4.710303 42 H 6.355552 3.227543 2.150854 12.858504 3.921031 43 H 3.355244 7.340084 8.712079 7.736560 5.803120 44 H 7.158300 2.101011 2.148986 11.969081 4.924221 45 H 4.091360 8.411432 10.104187 5.634152 7.119311 46 H 2.461067 5.629333 7.798317 5.654204 4.722931 47 H 5.835866 9.773888 11.635198 3.488798 8.888257 48 H 4.850069 7.532986 9.721034 3.493037 7.133067 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908654 3.081561 0.000000 15 C 1.507025 2.892274 3.867349 2.493819 0.000000 16 C 3.173008 3.085692 1.393390 3.859413 4.490455 17 C 3.557838 3.644791 1.394750 3.618246 4.906230 18 C 3.671335 4.390779 5.883864 4.290996 2.217238 19 C 4.450754 4.387593 2.448620 4.880425 5.828771 20 C 4.735823 4.804298 2.438019 4.683215 6.161380 21 C 4.826919 2.529375 3.452444 6.031738 5.404839 22 C 3.915544 4.534747 6.174737 4.771417 2.436475 23 C 5.073291 5.078183 2.793414 5.202015 6.525059 24 C 4.936922 5.496874 7.012084 5.346366 3.584050 25 C 5.612070 3.472980 4.080622 6.529609 6.168956 26 C 6.158957 6.675981 8.318083 6.586642 4.723080 27 C 5.214414 5.678907 6.994711 5.425102 4.119271 28 C 7.350359 7.785792 9.413007 7.668701 5.971555 29 C 6.575382 6.946497 8.261467 6.692258 5.504190 30 C 7.531142 7.905165 9.390070 7.716524 6.299791 31 C 8.911607 9.227566 10.690923 9.029880 7.717182 32 H 1.093884 2.827327 2.628900 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175635 2.618882 34 H 2.743004 1.089171 2.866596 4.223856 3.054098 35 H 2.164646 4.179448 3.549305 1.090393 2.748821 36 H 2.171201 4.246901 2.712313 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726856 38 H 3.222406 2.419335 2.720806 3.771890 3.750690 39 H 3.737927 3.885599 2.128409 3.606952 4.928009 40 H 5.167158 5.066206 3.424111 5.667710 6.473079 41 H 5.614702 5.714448 3.422377 5.379483 7.016631 42 H 4.981802 2.865565 3.745345 6.269502 5.555504 43 H 4.951032 5.405473 7.173816 5.815567 3.496365 44 H 6.468585 4.456012 4.879437 7.253677 7.021178 45 H 6.341024 6.897354 8.601456 6.865045 4.848798 46 H 4.564509 5.031248 6.130409 4.701205 3.713342 47 H 8.288518 8.712991 10.405923 8.628120 6.867543 48 H 7.040394 7.345974 8.495974 7.042653 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623590 6.791233 0.000000 19 C 1.383666 2.782515 7.985282 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491759 4.159075 6.818441 4.215561 4.791843 22 C 6.646801 7.273685 1.367406 8.001198 8.542299 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890919 7.762436 1.475678 9.245010 9.135362 25 C 4.666057 4.190030 7.299442 5.280040 4.851720 26 C 9.115347 9.127096 2.510762 10.481142 10.494479 27 C 8.058946 7.517313 2.482092 9.366391 8.896022 28 C 10.301884 10.113300 3.780893 11.660634 11.493867 29 C 9.376001 8.681285 3.761776 10.665407 10.048622 30 C 10.420926 9.916494 4.270238 11.746665 11.294460 31 C 11.767723 11.135092 5.705981 13.078528 12.502731 32 H 2.754502 3.835494 4.311138 3.979369 4.804543 33 H 4.136650 4.474069 3.596619 5.461206 5.726620 34 H 2.925426 4.168167 4.666888 4.207783 5.167313 35 H 4.583804 3.832187 4.100553 5.607195 4.993658 36 H 3.406218 2.990248 5.353783 4.191202 3.845356 37 H 4.579304 4.618854 4.323572 5.545381 5.575185 38 H 3.999836 2.888776 4.900281 5.050727 4.202144 39 H 3.348938 1.083056 6.579392 3.865514 2.147202 40 H 2.151803 3.864852 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389154 4.640225 7.065945 4.039951 5.153748 43 H 7.562941 8.310613 2.211318 8.906865 9.566121 44 H 5.551217 4.730314 8.029453 6.047718 5.283386 45 H 9.256000 9.530186 2.741045 10.622082 10.870138 46 H 7.278575 6.543915 2.668203 8.544000 7.914404 47 H 11.243200 11.149541 4.656573 12.609548 12.527830 48 H 9.700028 8.750822 4.629251 10.935675 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867611 0.000000 23 C 4.793898 8.835908 0.000000 24 C 7.817055 2.539588 9.776612 0.000000 25 C 2.088616 7.704293 5.338479 7.997330 0.000000 26 C 8.939001 3.035940 11.084372 1.399933 9.195454 27 C 7.884338 3.763272 9.710484 1.399827 7.702782 28 C 9.965363 4.416115 12.180648 2.421252 10.009224 29 C 9.027933 4.946908 10.939489 2.420815 8.652411 30 C 10.007043 5.211786 12.117223 2.794780 9.764416 31 C 11.236847 6.623738 13.388200 4.230547 10.841788 32 H 4.831092 4.224017 4.836651 5.693118 5.969601 33 H 3.243407 3.829497 6.113355 4.585577 3.882360 34 H 2.647158 4.489182 5.156176 5.921563 4.135071 35 H 6.336581 4.874084 5.750336 4.904298 6.507983 36 H 6.022255 5.793401 4.349339 6.405491 6.493231 37 H 6.910321 4.662608 5.961435 5.391931 7.551030 38 H 3.710281 5.646788 5.099116 5.568622 3.194225 39 H 4.615822 7.252675 3.371002 7.380103 4.214236 40 H 4.697752 8.506260 2.160709 9.964721 6.002163 41 H 5.603637 9.413102 2.143075 9.806594 5.336350 42 H 1.080393 6.910533 4.872153 8.184756 3.148067 43 H 7.604667 1.079786 9.805191 2.944075 8.506689 44 H 3.132450 8.544995 5.901592 8.591556 1.080254 45 H 9.156197 2.749302 11.340014 2.161333 9.637415 46 H 7.197688 4.021168 8.793298 2.144979 6.899051 47 H 10.865040 5.081478 13.177753 3.404590 10.970314 48 H 9.296476 5.885197 11.079637 3.404221 8.682680 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140805 8.074819 7.519127 8.387941 33 H 5.726504 4.789566 6.796249 6.025056 6.925672 34 H 6.987018 6.324557 8.191637 7.632555 8.477442 35 H 6.201691 4.737528 7.149393 5.917413 7.029256 36 H 7.666855 6.402965 8.731520 7.639913 8.721925 37 H 6.497212 5.641508 7.608471 6.887992 7.781177 38 H 6.926343 5.151298 7.762801 6.223356 7.459311 39 H 8.772869 6.957406 9.651409 8.028818 9.322658 40 H 11.143027 10.193605 12.371252 11.519820 12.545823 41 H 11.188286 9.440391 12.115180 10.514601 11.810773 42 H 9.238897 8.418602 10.348255 9.620615 10.523041 43 H 2.934096 4.300163 4.263567 5.301776 5.288125 44 H 9.792645 8.146990 10.498740 8.976939 10.127232 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238731 3.322196 0.000000 34 H 9.841045 2.599020 1.779351 0.000000 35 H 8.278133 3.058740 4.261123 4.720136 0.000000 36 H 10.008258 2.496807 4.737952 4.537812 1.776506 37 H 9.099690 2.478570 4.893223 4.857087 1.774729 38 H 8.624284 4.034606 2.557304 3.475646 3.466689 39 H 10.472434 4.285718 4.507763 4.622778 3.501489 40 H 13.904337 4.514569 6.141128 4.681946 6.487679 41 H 12.955635 5.777871 6.575290 6.168806 5.545192 42 H 11.801591 4.751546 3.639209 2.544057 6.733983 43 H 6.629021 5.160646 4.661175 5.263403 5.932404 44 H 11.108841 6.907185 4.771605 5.186597 7.116737 45 H 4.584772 6.835423 5.986988 7.042458 6.638842 46 H 4.601056 5.573717 4.243937 5.789933 3.927026 47 H 2.673484 8.952191 7.713064 9.051041 8.152393 48 H 2.675298 8.048722 6.475301 8.136787 6.159122 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969468 4.807584 0.000000 39 H 3.114210 4.662211 2.413473 0.000000 40 H 5.007791 6.207900 6.026129 4.947820 0.000000 41 H 4.500225 6.268659 4.752598 2.497633 4.296163 42 H 6.248668 7.041146 4.525507 5.267127 4.289691 43 H 6.833333 5.630715 6.634483 8.310793 9.344199 44 H 7.180138 8.307863 3.719393 4.592595 6.800100 45 H 7.953066 6.665714 7.481906 9.286306 11.196329 46 H 5.601842 5.076248 4.192842 5.928585 9.423367 47 H 9.703375 8.498830 8.809605 10.713114 13.283108 48 H 7.904857 7.330832 6.277407 7.993174 11.847308 41 42 43 44 45 41 H 0.000000 42 H 6.055493 0.000000 43 H 10.456075 7.579701 0.000000 44 H 5.570311 4.163439 9.350190 0.000000 45 H 11.633141 9.333779 2.299870 10.316043 0.000000 46 H 8.415274 7.800435 4.763204 7.314329 4.292755 47 H 13.169176 11.201656 4.722876 11.469435 2.457479 48 H 10.449405 9.983024 6.317881 8.884021 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403337538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981628138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2396 905. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2803 2461. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000137 -0.000001828 -0.000001220 2 9 0.000000077 -0.000001263 -0.000000455 3 9 -0.000000107 0.000000935 -0.000000257 4 8 -0.000000010 0.000000902 0.000000284 5 7 0.000000044 -0.000000457 0.000001575 6 7 0.000000024 -0.000000209 -0.000000762 7 7 0.000000077 0.000000317 0.000002337 8 7 -0.000000173 -0.000000530 0.000002710 9 7 -0.000000186 0.000001144 0.000000389 10 6 -0.000000112 0.000000094 0.000000051 11 6 0.000000019 -0.000000204 -0.000001029 12 6 0.000000056 -0.000000647 0.000000724 13 6 -0.000000064 0.000000299 -0.000000107 14 6 -0.000000046 0.000000621 -0.000001707 15 6 0.000000010 -0.000000647 -0.000000911 16 6 0.000000054 -0.000000361 -0.000000323 17 6 -0.000000009 0.000001224 0.000000155 18 6 0.000000074 -0.000000776 -0.000000746 19 6 0.000000058 -0.000000181 -0.000000313 20 6 -0.000000137 0.000001438 -0.000000019 21 6 0.000000201 -0.000001068 0.000001950 22 6 0.000000135 -0.000001698 -0.000000984 23 6 -0.000000025 0.000000740 -0.000000171 24 6 0.000000048 -0.000000359 -0.000000537 25 6 -0.000000012 0.000000243 0.000002735 26 6 0.000000021 -0.000000895 -0.000000717 27 6 -0.000000055 0.000000585 -0.000000120 28 6 0.000000013 -0.000000576 -0.000000345 29 6 -0.000000243 0.000000986 0.000000031 30 6 -0.000000157 0.000000400 -0.000000024 31 6 0.000000311 0.000000982 -0.000000010 32 1 0.000000085 -0.000000769 -0.000001275 33 1 0.000000040 -0.000000807 0.000000842 34 1 0.000000108 -0.000001378 0.000000420 35 1 -0.000000077 0.000001159 -0.000001466 36 1 -0.000000049 0.000000919 -0.000001755 37 1 -0.000000015 0.000000379 -0.000002414 38 1 -0.000000092 0.000000942 0.000000937 39 1 -0.000000140 0.000001774 0.000000201 40 1 0.000000055 -0.000000739 -0.000000501 41 1 -0.000000164 0.000002168 0.000000101 42 1 0.000000070 -0.000001590 0.000001731 43 1 0.000000177 -0.000002290 -0.000001028 44 1 -0.000000089 0.000000840 0.000003310 45 1 0.000000125 -0.000001610 -0.000001026 46 1 -0.000000059 0.000000981 -0.000000017 47 1 0.000000112 -0.000000901 -0.000000609 48 1 -0.000000109 0.000001712 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000103 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 19 93 DE= -7.82D-11 DEPred=-2.19D-11 R= 3.57D+00 Trust test= 3.57D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00113 0.00294 0.00342 0.00476 0.00616 Eigenvalues --- 0.00717 0.01044 0.01285 0.01507 0.01635 Eigenvalues --- 0.01833 0.01851 0.02038 0.02092 0.02103 Eigenvalues --- 0.02151 0.02164 0.02182 0.02204 0.02211 Eigenvalues --- 0.02218 0.02228 0.02242 0.02262 0.02277 Eigenvalues --- 0.02285 0.02289 0.02350 0.02451 0.02513 Eigenvalues --- 0.02597 0.02868 0.03268 0.03675 0.03899 Eigenvalues --- 0.04904 0.05154 0.05388 0.05601 0.05632 Eigenvalues --- 0.05703 0.05922 0.06455 0.06647 0.06916 Eigenvalues --- 0.08179 0.08240 0.08432 0.09445 0.12455 Eigenvalues --- 0.14169 0.14644 0.15155 0.15947 0.15996 Eigenvalues --- 0.15999 0.16003 0.16005 0.16015 0.16028 Eigenvalues --- 0.16087 0.16151 0.16166 0.16399 0.17262 Eigenvalues --- 0.18212 0.19603 0.21222 0.21879 0.22357 Eigenvalues --- 0.22772 0.22960 0.23262 0.23931 0.24177 Eigenvalues --- 0.24369 0.24545 0.24703 0.24991 0.25162 Eigenvalues --- 0.25381 0.25793 0.25965 0.27107 0.27821 Eigenvalues --- 0.28674 0.29679 0.30745 0.31478 0.31845 Eigenvalues --- 0.32485 0.33212 0.33696 0.34263 0.34528 Eigenvalues --- 0.34592 0.34763 0.34855 0.35008 0.35187 Eigenvalues --- 0.35473 0.35497 0.35542 0.35660 0.35684 Eigenvalues --- 0.35799 0.35862 0.36007 0.36171 0.36555 Eigenvalues --- 0.37073 0.40932 0.41824 0.42341 0.42810 Eigenvalues --- 0.43171 0.43721 0.44641 0.45796 0.46593 Eigenvalues --- 0.46747 0.47198 0.47507 0.47842 0.47926 Eigenvalues --- 0.48084 0.49576 0.50177 0.51234 0.52076 Eigenvalues --- 0.52828 0.53479 0.55261 0.56087 0.61435 Eigenvalues --- 0.63711 0.65822 1.28965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.89526097D-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: 0.44924 0.55076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 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0.00000 0.00000 1.92894 A55 2.14085 0.00000 -0.00000 0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 0.00000 -0.00000 2.12921 A63 2.12276 0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 -0.00000 -0.00000 -0.00000 2.10622 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0.00000 -0.00001 -0.00001 -0.74549 D7 1.36992 -0.00000 0.00000 -0.00001 -0.00001 1.36991 D8 3.03581 -0.00000 -0.00001 0.00000 -0.00001 3.03580 D9 0.01144 -0.00000 0.00000 -0.00000 0.00000 0.01144 D10 -1.03238 -0.00000 -0.00000 0.00001 0.00000 -1.03238 D11 1.05128 -0.00000 -0.00001 0.00001 0.00000 1.05128 D12 3.11689 0.00000 -0.00001 0.00001 0.00000 3.11690 D13 1.96474 -0.00000 -0.00001 0.00001 -0.00001 1.96473 D14 -2.23479 -0.00000 -0.00001 0.00001 -0.00001 -2.23480 D15 -0.16918 -0.00000 -0.00001 0.00001 -0.00001 -0.16918 D16 -0.01773 0.00000 -0.00000 0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D18 -3.02688 0.00000 0.00001 -0.00000 0.00001 -3.02688 D19 0.11943 0.00000 0.00001 -0.00000 0.00001 0.11944 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D21 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D22 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 -0.00000 0.00000 0.00000 -3.12669 D24 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D25 3.13410 0.00000 -0.00000 0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 0.00000 -0.00000 0.00000 0.01536 D27 -3.13120 0.00000 -0.00000 0.00000 0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 -0.00000 0.00000 -0.00836 D29 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D30 -0.90579 0.00000 -0.00000 0.00000 0.00000 -0.90579 D31 1.26150 -0.00000 -0.00000 0.00000 0.00000 1.26150 D32 -2.97534 0.00000 -0.00000 0.00000 0.00000 -2.97534 D33 -2.97622 -0.00000 -0.00000 0.00000 0.00000 -2.97622 D34 -0.80893 -0.00000 -0.00000 0.00001 0.00000 -0.80893 D35 1.23741 -0.00000 -0.00000 0.00000 0.00000 1.23742 D36 1.19002 0.00000 -0.00000 0.00000 0.00000 1.19002 D37 -2.92587 -0.00000 -0.00000 0.00000 0.00000 -2.92587 D38 -0.87953 0.00000 -0.00000 0.00000 0.00000 -0.87952 D39 1.23619 0.00000 0.00000 0.00001 0.00001 1.23619 D40 -0.84766 -0.00000 0.00000 0.00000 0.00001 -0.84766 D41 -2.95397 -0.00000 0.00000 0.00000 0.00000 -2.95396 D42 -2.99278 0.00000 0.00000 0.00000 0.00000 -2.99277 D43 1.20656 0.00000 0.00000 0.00000 0.00000 1.20657 D44 -0.89974 -0.00000 0.00000 0.00000 0.00000 -0.89974 D45 -0.88384 0.00000 0.00000 0.00000 0.00001 -0.88383 D46 -2.96769 -0.00000 0.00000 0.00000 0.00000 -2.96768 D47 1.20919 -0.00000 0.00000 0.00000 0.00000 1.20920 D48 -3.05983 -0.00000 -0.00000 0.00001 0.00001 -3.05982 D49 0.07816 0.00000 -0.00000 0.00001 0.00001 0.07817 D50 1.16152 0.00000 -0.00000 0.00001 0.00001 1.16152 D51 -1.98368 0.00000 -0.00000 0.00001 0.00001 -1.98367 D52 -0.95685 -0.00000 -0.00000 0.00001 0.00001 -0.95684 D53 2.18114 -0.00000 -0.00000 0.00001 0.00001 2.18115 D54 1.11782 0.00000 -0.00000 -0.00000 -0.00000 1.11782 D55 -0.98361 0.00000 -0.00000 -0.00000 -0.00000 -0.98361 D56 -3.07331 0.00000 -0.00000 -0.00000 -0.00000 -3.07332 D57 -1.06847 -0.00000 -0.00000 -0.00000 -0.00000 -1.06847 D58 3.11329 -0.00000 -0.00000 -0.00000 -0.00000 3.11329 D59 1.02359 -0.00000 -0.00000 -0.00000 -0.00000 1.02359 D60 -3.12315 0.00000 -0.00000 -0.00000 -0.00000 -3.12315 D61 1.05861 0.00000 -0.00000 -0.00000 -0.00000 1.05861 D62 -1.03110 0.00000 -0.00000 -0.00000 -0.00000 -1.03110 D63 1.92892 0.00000 -0.00000 0.00001 0.00001 1.92893 D64 -1.21815 0.00000 -0.00000 0.00001 0.00001 -1.21814 D65 -2.17669 0.00000 -0.00000 0.00001 0.00001 -2.17668 D66 0.95942 -0.00000 -0.00000 0.00001 0.00001 0.95943 D67 -0.10597 0.00000 -0.00000 0.00001 0.00001 -0.10596 D68 3.03014 -0.00000 -0.00000 0.00001 0.00001 3.03015 D69 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D70 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13549 -0.00000 -0.00000 -0.00000 -0.00000 -3.13549 D74 0.01409 -0.00000 -0.00000 -0.00000 -0.00000 0.01409 D75 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13088 0.00000 -0.00000 0.00000 0.00000 -3.13088 D77 3.13824 -0.00000 -0.00000 0.00000 0.00000 3.13824 D78 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 -0.00000 0.00000 0.00000 0.00308 D80 -3.13673 0.00000 -0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D83 3.13423 -0.00000 -0.00000 0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 -0.00000 0.00000 0.00000 0.00000 -3.12286 D87 3.13061 0.00000 -0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93237 0.00000 0.00001 0.00002 0.00003 -2.93235 D90 0.21103 0.00000 0.00001 0.00002 0.00003 0.21106 D91 0.22474 0.00000 0.00001 0.00002 0.00003 0.22477 D92 -2.91504 0.00000 0.00001 0.00002 0.00003 -2.91501 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 0.00000 0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.291138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716836 2.594906 2 9 0 -3.549020 -0.961880 1.776661 3 9 0 -6.994101 -0.947373 -1.385885 4 8 0 -0.814745 0.224943 -1.275962 5 7 0 -2.101919 2.015410 0.698693 6 7 0 1.550931 -1.060909 0.252297 7 7 0 -1.836210 2.723550 -0.423171 8 7 0 -3.642136 3.569112 0.631588 9 7 0 8.616259 1.014716 -1.665564 10 6 0 -1.510494 -0.227549 -0.142376 11 6 0 -0.881034 -1.589873 0.279229 12 6 0 -1.350840 0.812447 0.994256 13 6 0 -2.997669 -0.432029 -0.467443 14 6 0 -0.814491 -2.562915 -0.902277 15 6 0 0.484316 -1.420817 0.894342 16 6 0 -3.942820 -0.785181 0.493551 17 6 0 -3.470365 -0.263536 -1.768787 18 6 0 2.651580 -0.990959 1.079627 19 6 0 -5.287139 -0.963912 0.218973 20 6 0 -4.810627 -0.433418 -2.097509 21 6 0 -3.185582 2.525973 1.302935 22 6 0 2.407054 -1.309653 2.386701 23 6 0 -5.697935 -0.780538 -1.092158 24 6 0 3.945303 -0.575423 0.504095 25 6 0 -2.786484 3.642793 -0.416295 26 6 0 5.143800 -0.717394 1.213504 27 6 0 3.978006 -0.023354 -0.781854 28 6 0 6.346660 -0.308236 0.660797 29 6 0 5.176110 0.387222 -1.344897 30 6 0 6.366451 0.247959 -0.623236 31 6 0 7.610801 0.671947 -1.200522 32 1 0 -1.537705 -2.008195 1.047586 33 1 0 -0.294344 1.072332 1.085272 34 1 0 -1.710231 0.424362 1.946370 35 1 0 -0.148924 -2.172570 -1.672737 36 1 0 -1.807659 -2.710411 -1.333183 37 1 0 -0.435132 -3.531210 -0.567366 38 1 0 -0.997093 1.175226 -1.371425 39 1 0 -2.754319 0.001191 -2.537038 40 1 0 -5.985201 -1.234278 1.000750 41 1 0 -5.166132 -0.300265 -3.111884 42 1 0 -3.593539 2.113601 2.214401 43 1 0 3.090663 -1.315257 3.222514 44 1 0 -2.856930 4.391237 -1.192064 45 1 0 5.146244 -1.162974 2.202295 46 1 0 3.049897 0.079766 -1.331637 47 1 0 7.271360 -0.422623 1.214890 48 1 0 5.194719 0.816597 -2.340190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443031 0.000000 3 F 8.743279 4.676589 0.000000 4 O 4.605393 4.266534 6.290537 0.000000 5 N 5.066719 3.481433 6.087446 2.960043 0.000000 6 N 2.560455 5.323814 8.701386 3.096032 4.796491 7 N 5.960371 4.621188 6.403619 2.830845 1.353013 8 N 7.148889 4.674372 5.975325 4.776647 2.188781 9 N 9.351760 12.796478 15.735672 9.472031 11.021363 10 C 3.851073 2.894397 5.668722 1.404931 2.467396 11 C 2.836571 3.123272 6.368281 2.390935 3.829435 12 C 3.658196 2.931278 6.372475 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924392 4.149418 6.405578 2.812790 5.018130 15 C 1.746808 4.154144 7.832644 3.017666 4.305177 16 C 5.227569 1.353762 3.587325 3.733146 3.357724 17 C 6.243756 3.614426 3.609843 2.744778 3.626941 18 C 2.535818 6.239723 9.955894 4.363786 5.637297 19 C 6.533478 2.333978 2.342982 4.863180 4.387724 20 C 7.389971 4.108542 2.353320 4.132246 4.599196 21 C 5.931041 3.538591 5.813665 4.191219 1.341681 22 C 1.716823 5.997326 10.136339 5.113714 5.851175 23 C 7.488401 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611416 11.107697 5.144633 6.581730 25 C 7.093355 5.156892 6.301886 4.038377 2.088110 26 C 4.710919 8.714473 12.415247 6.526079 7.761037 27 C 4.967475 8.005183 11.027502 4.824548 6.581342 28 C 6.084588 9.979824 13.511969 7.437811 8.762377 29 C 6.286456 9.364406 12.243238 5.993449 7.732850 30 C 6.762837 10.273255 13.435580 7.210836 8.751266 31 C 8.194578 11.665103 14.695569 8.437733 9.987434 32 H 2.779036 2.381536 6.067898 3.302794 4.077924 33 H 3.339737 3.899866 7.421090 2.562092 2.075130 34 H 3.327041 2.309029 6.395691 3.350386 2.059503 35 H 4.385499 4.992471 6.959874 2.519685 5.193943 36 H 4.792732 3.969990 5.478162 3.099266 5.152523 37 H 3.834296 4.668213 7.096919 3.841210 5.928413 38 H 5.211147 4.581484 6.361583 0.972319 2.492375 39 H 6.448611 4.490774 4.494517 2.324290 3.866867 40 H 6.940289 2.571228 2.606956 5.834925 5.072631 41 H 8.342753 5.191402 2.596015 4.751950 5.410384 42 H 5.805431 3.106796 5.821979 4.844725 2.128836 43 H 2.454236 6.804466 11.093924 6.153107 6.665278 44 H 8.042138 6.160210 6.756812 4.640643 3.128827 45 H 4.446119 8.707997 12.661339 7.039743 8.055980 46 H 4.891282 7.368327 10.096527 3.867769 5.866018 47 H 6.788082 10.848365 14.510093 8.485799 9.698909 48 H 7.106959 9.826719 12.352718 6.131582 7.994554 6 7 8 9 10 6 N 0.000000 7 N 5.123584 0.000000 8 N 6.967705 2.255851 0.000000 9 N 7.609551 10.663853 12.730676 0.000000 10 C 3.197278 2.982268 4.422392 10.315738 0.000000 11 C 2.488972 4.473405 5.861994 10.038161 1.558813 12 C 3.532739 2.428374 3.602884 10.317878 1.548875 13 C 4.647933 3.362831 4.199088 11.764859 1.535959 14 C 3.030558 5.405568 6.924599 10.115389 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545180 16 C 5.505954 4.193970 4.366845 12.869805 2.575183 17 C 5.471197 3.661124 4.525539 12.154467 2.547077 18 C 1.378694 6.016332 7.784977 6.865581 4.404424 19 C 6.838840 5.091036 4.839897 14.169366 3.864693 20 C 6.810636 4.649410 4.983331 13.511660 3.841329 21 C 6.033583 2.199837 1.321850 12.262925 3.532241 22 C 2.313115 6.493643 7.967150 7.770313 4.786895 23 C 7.377820 5.257290 5.110486 14.437725 4.329266 24 C 2.456036 6.720784 8.646541 5.390157 5.504967 25 C 6.433118 1.322148 1.354853 11.768178 4.084450 26 C 3.735054 7.952317 9.793133 4.831895 6.808671 27 C 2.834904 6.440438 8.542260 4.834452 5.529400 28 C 4.871591 8.793524 10.714977 3.509022 7.898511 29 C 4.217823 7.448533 9.580835 3.511581 6.821633 30 C 5.066451 8.570427 10.619626 2.595381 7.905922 31 C 6.468037 9.698421 11.763452 1.159612 9.226419 32 H 3.327087 4.964035 5.975621 10.936277 2.141834 33 H 2.941022 2.716482 4.200887 9.325732 2.162368 34 H 3.963722 3.304068 3.917955 10.955865 2.197212 35 H 2.798401 5.327320 7.104883 9.326697 2.824710 36 H 4.063832 5.509707 6.830669 11.074526 2.769644 37 H 3.273940 6.411383 7.882699 10.188188 3.500171 38 H 3.758884 2.000152 4.091332 9.619191 1.934404 39 H 5.238666 3.566875 4.853707 11.448875 2.708104 40 H 7.575191 5.908137 5.357125 15.012323 4.726863 41 H 7.550844 5.240327 5.595376 13.920321 4.710303 42 H 6.355544 3.227542 2.150854 12.858493 3.921027 43 H 3.355244 7.340100 8.712092 7.736556 5.803124 44 H 7.158305 2.101011 2.148986 11.969092 4.924218 45 H 4.091355 8.411469 10.104227 5.634152 7.119317 46 H 2.461074 5.629294 7.798275 5.654204 4.722918 47 H 5.835863 9.773919 11.635231 3.488798 8.888262 48 H 4.850073 7.532954 9.720999 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908654 3.081561 0.000000 15 C 1.507025 2.892274 3.867348 2.493818 0.000000 16 C 3.173011 3.085690 1.393390 3.859419 4.490457 17 C 3.557833 3.644796 1.394750 3.618238 4.906227 18 C 3.671334 4.390777 5.883863 4.290995 2.217237 19 C 4.450755 4.387593 2.448620 4.880429 5.828772 20 C 4.735819 4.804303 2.438019 4.683208 6.161376 21 C 4.826915 2.529374 3.452438 6.031734 5.404836 22 C 3.915544 4.534752 6.174738 4.771414 2.436475 23 C 5.073289 5.078185 2.793414 5.202014 6.525057 24 C 4.936922 5.496869 7.012083 5.346367 3.584050 25 C 5.612067 3.472980 4.080612 6.529605 6.168959 26 C 6.158954 6.675989 8.318085 6.586631 4.723077 27 C 5.214418 5.678884 6.994706 5.425118 4.119273 28 C 7.350357 7.785796 9.413009 7.668694 5.971554 29 C 6.575385 6.946476 8.261463 6.692273 5.504192 30 C 7.531142 7.905156 9.390069 7.716528 6.299791 31 C 8.911608 9.227556 10.690922 9.029885 7.717183 32 H 1.093884 2.827328 2.628899 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175635 2.618885 34 H 2.743003 1.089171 2.866600 4.223856 3.054093 35 H 2.164646 4.179447 3.549305 1.090393 2.748822 36 H 2.171201 4.246903 2.712315 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726855 38 H 3.222407 2.419337 2.720801 3.771888 3.750696 39 H 3.737920 3.885605 2.128409 3.606939 4.928005 40 H 5.167162 5.066204 3.424111 5.667718 6.473080 41 H 5.614696 5.714453 3.422377 5.379473 7.016627 42 H 4.981796 2.865564 3.745341 6.269496 5.555499 43 H 4.951032 5.405479 7.173818 5.815564 3.496365 44 H 6.468582 4.456012 4.879425 7.253673 7.021182 45 H 6.341017 6.897372 8.601459 6.865025 4.848793 46 H 4.564516 5.031211 6.130402 4.701235 3.713346 47 H 8.288514 8.713002 10.405926 8.628107 6.867540 48 H 7.040400 7.345943 8.495968 7.042677 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623590 6.791231 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491741 4.159079 6.818441 4.215545 4.791846 22 C 6.646803 7.273685 1.367406 8.001199 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890918 7.762435 1.475678 9.245010 9.135361 25 C 4.666035 4.190028 7.299451 5.280017 4.851715 26 C 9.115350 9.127096 2.510761 10.481143 10.494479 27 C 8.058941 7.517311 2.482092 9.366388 8.896021 28 C 10.301886 10.113301 3.780892 11.660635 11.493867 29 C 9.375996 8.681284 3.761775 10.665404 10.048622 30 C 10.420924 9.916494 4.270237 11.746664 11.294460 31 C 11.767722 11.135093 5.705980 13.078527 12.502732 32 H 2.754505 3.835488 4.311137 3.979370 4.804536 33 H 4.136649 4.474071 3.596620 5.461206 5.726622 34 H 2.925429 4.168173 4.666880 4.207788 5.167321 35 H 4.583808 3.832180 4.100553 5.607199 4.993652 36 H 3.406226 2.990240 5.353782 4.191208 3.845349 37 H 4.579311 4.618846 4.323570 5.545387 5.575178 38 H 3.999830 2.888772 4.900290 5.050720 4.202140 39 H 3.348938 1.083056 6.579390 3.865514 2.147202 40 H 2.151803 3.864851 8.640568 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389138 4.640231 7.065941 4.039938 5.153754 43 H 7.562943 8.310613 2.211318 8.906866 9.566122 44 H 5.551195 4.730310 8.029465 6.047691 5.283377 45 H 9.256005 9.530185 2.741043 10.622084 10.870136 46 H 7.278567 6.543911 2.668203 8.543994 7.914402 47 H 11.243203 11.149542 4.656573 12.609550 12.527830 48 H 9.700021 8.750821 4.629251 10.935670 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867617 0.000000 23 C 4.793892 8.835908 0.000000 24 C 7.817053 2.539588 9.776612 0.000000 25 C 2.088616 7.704307 5.338464 7.997339 0.000000 26 C 8.939018 3.035941 11.084372 1.399933 9.195482 27 C 7.884314 3.763269 9.710482 1.399827 7.702766 28 C 9.965376 4.416115 12.180648 2.421252 10.009250 29 C 9.027910 4.946906 10.939488 2.420815 8.652396 30 C 10.007038 5.211784 12.117223 2.794779 9.764422 31 C 11.236841 6.623737 13.388201 4.230547 10.841794 32 H 4.831085 4.224016 4.836648 5.693118 5.969595 33 H 3.243409 3.829507 6.113356 4.585572 3.882362 34 H 2.647157 4.489180 5.156183 5.921553 4.135070 35 H 6.336578 4.874083 5.750335 4.904301 6.507981 36 H 6.022251 5.793399 4.349339 6.405493 6.493226 37 H 6.910316 4.662601 5.961434 5.391931 7.551026 38 H 3.710283 5.646800 5.099109 5.568629 3.194226 39 H 4.615832 7.252674 3.371002 7.380102 4.214244 40 H 4.697730 8.506261 2.160709 9.964720 6.002135 41 H 5.603645 9.413100 2.143075 9.806593 5.336351 42 H 1.080393 6.910534 4.872151 8.184750 3.148067 43 H 7.604676 1.079786 9.805191 2.944073 8.506706 44 H 3.132449 8.545013 5.901572 8.591568 1.080254 45 H 9.156228 2.749305 11.340013 2.161333 9.637458 46 H 7.197645 4.021165 8.793295 2.144979 6.899012 47 H 10.865064 5.081480 13.177754 3.404590 10.970352 48 H 9.296439 5.885194 11.079636 3.404221 8.682648 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807070 6.140807 8.074817 7.519130 8.387941 33 H 5.726515 4.789537 6.796255 6.025029 6.925661 34 H 6.987019 6.324531 8.191635 7.632529 8.477427 35 H 6.201681 4.737547 7.149387 5.917432 7.029261 36 H 7.666846 6.402981 8.731513 7.639928 8.721929 37 H 6.497196 5.641529 7.608459 6.888011 7.781181 38 H 6.926359 5.151292 7.762815 6.223351 7.459316 39 H 8.772868 6.957404 9.651410 8.028818 9.322659 40 H 11.143029 10.193601 12.371253 11.519817 12.545822 41 H 11.188284 9.440392 12.115179 10.514602 11.810774 42 H 9.238908 8.418576 10.348262 9.620589 10.523032 43 H 2.934099 4.300158 4.263567 5.301771 5.288122 44 H 9.792679 8.146978 10.498772 8.976928 10.127244 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238719 3.322200 0.000000 34 H 9.841030 2.599021 1.779351 0.000000 35 H 8.278140 3.058740 4.261121 4.720134 0.000000 36 H 10.008264 2.496807 4.737952 4.537814 1.776506 37 H 9.099696 2.478571 4.893224 4.857087 1.774729 38 H 8.624289 4.034606 2.557304 3.475647 3.466687 39 H 10.472436 4.285710 4.507766 4.622785 3.501476 40 H 13.904336 4.514572 6.141127 4.681949 6.487685 41 H 12.955637 5.777863 6.575292 6.168815 5.545183 42 H 11.801581 4.751538 3.639211 2.544056 6.733979 43 H 6.629018 5.160646 4.661187 5.263402 5.932402 44 H 11.108852 6.907179 4.771607 5.186597 7.116735 45 H 4.584773 6.835417 5.987014 7.042470 6.638822 46 H 4.601056 5.573722 4.243888 5.789895 3.927063 47 H 2.673484 8.952187 7.713078 9.051045 8.152381 48 H 2.675298 8.048727 6.475261 8.136754 6.159150 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807583 0.000000 39 H 3.114195 4.662198 2.413474 0.000000 40 H 5.007800 6.207910 6.026121 4.947820 0.000000 41 H 4.500213 6.268647 4.752595 2.497633 4.296163 42 H 6.248664 7.041140 4.525508 5.267138 4.289672 43 H 6.833330 5.630708 6.634496 8.310794 9.344201 44 H 7.180132 8.307859 3.719394 4.592602 6.800068 45 H 7.953046 6.665683 7.481928 9.286304 11.196332 46 H 5.601870 5.076287 4.192821 5.928582 9.423361 47 H 9.703363 8.498810 8.809624 10.713115 13.283111 48 H 7.904881 7.330863 6.277393 7.993175 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055503 0.000000 43 H 10.456074 7.579704 0.000000 44 H 5.570307 4.163438 9.350211 0.000000 45 H 11.633137 9.333804 2.299881 10.316091 0.000000 46 H 8.415275 7.800392 4.763197 7.314292 4.292755 47 H 13.169175 11.201674 4.722879 11.469479 2.457480 48 H 10.449408 9.982985 6.317874 8.883992 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833010 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407608909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985899082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000124 -0.000001858 -0.000001150 2 9 0.000000126 -0.000001279 -0.000000441 3 9 -0.000000064 0.000000954 -0.000000242 4 8 -0.000000120 0.000000907 0.000000203 5 7 0.000000057 -0.000000627 0.000001660 6 7 0.000000004 -0.000000206 -0.000000722 7 7 -0.000000040 0.000000320 0.000001978 8 7 0.000000099 -0.000000420 0.000002742 9 7 -0.000000079 0.000001193 0.000000348 10 6 0.000000067 0.000000116 0.000000042 11 6 0.000000021 -0.000000210 -0.000000957 12 6 0.000000026 -0.000000767 0.000000685 13 6 0.000000000 0.000000285 -0.000000055 14 6 -0.000000028 0.000000608 -0.000001737 15 6 0.000000078 -0.000000650 -0.000001027 16 6 0.000000007 -0.000000404 -0.000000239 17 6 -0.000000175 0.000001224 -0.000000051 18 6 0.000000042 -0.000000752 -0.000000770 19 6 -0.000000040 -0.000000175 -0.000000397 20 6 -0.000000094 0.000001452 0.000000027 21 6 0.000000034 -0.000000902 0.000002064 22 6 0.000000156 -0.000001700 -0.000000994 23 6 -0.000000017 0.000000737 -0.000000163 24 6 0.000000028 -0.000000376 -0.000000528 25 6 -0.000000091 0.000000274 0.000002808 26 6 0.000000073 -0.000000836 -0.000000705 27 6 -0.000000041 0.000000527 -0.000000162 28 6 0.000000019 -0.000000482 -0.000000410 29 6 -0.000000079 0.000000941 0.000000065 30 6 -0.000000037 0.000000445 -0.000000081 31 6 -0.000000058 0.000000858 0.000000147 32 1 0.000000039 -0.000000761 -0.000001256 33 1 0.000000031 -0.000000764 0.000000840 34 1 0.000000104 -0.000001402 0.000000458 35 1 -0.000000084 0.000001164 -0.000001448 36 1 -0.000000076 0.000000923 -0.000001764 37 1 -0.000000028 0.000000379 -0.000002391 38 1 -0.000000031 0.000000956 0.000000954 39 1 -0.000000092 0.000001785 0.000000230 40 1 0.000000070 -0.000000742 -0.000000495 41 1 -0.000000160 0.000002171 0.000000122 42 1 0.000000106 -0.000001602 0.000001773 43 1 0.000000169 -0.000002289 -0.000001020 44 1 -0.000000060 0.000000797 0.000003330 45 1 0.000000119 -0.000001539 -0.000001010 46 1 -0.000000054 0.000000922 -0.000000031 47 1 0.000000066 -0.000000838 -0.000000595 48 1 -0.000000115 0.000001643 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000000916 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 0.000000036 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 19 94 DE= 1.96D-11 DEPred=-3.29D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00162 0.00292 0.00328 0.00458 0.00607 Eigenvalues --- 0.00685 0.01025 0.01241 0.01487 0.01620 Eigenvalues --- 0.01773 0.01849 0.02032 0.02094 0.02102 Eigenvalues --- 0.02151 0.02164 0.02181 0.02201 0.02211 Eigenvalues --- 0.02217 0.02227 0.02238 0.02251 0.02276 Eigenvalues --- 0.02285 0.02288 0.02343 0.02443 0.02509 Eigenvalues --- 0.02555 0.02814 0.03202 0.03625 0.03887 Eigenvalues --- 0.04957 0.05150 0.05375 0.05576 0.05632 Eigenvalues --- 0.05700 0.05885 0.06409 0.06521 0.06936 Eigenvalues --- 0.08157 0.08227 0.08406 0.09406 0.12350 Eigenvalues --- 0.14200 0.14887 0.15119 0.15904 0.15994 Eigenvalues --- 0.15999 0.16004 0.16005 0.16017 0.16022 Eigenvalues --- 0.16052 0.16117 0.16151 0.16419 0.17189 Eigenvalues --- 0.18049 0.19224 0.20975 0.21930 0.22237 Eigenvalues --- 0.22755 0.22865 0.23175 0.23981 0.24172 Eigenvalues --- 0.24252 0.24640 0.24685 0.24995 0.25087 Eigenvalues --- 0.25376 0.25781 0.25937 0.27054 0.27714 Eigenvalues --- 0.28774 0.29714 0.30812 0.31567 0.31815 Eigenvalues --- 0.32560 0.32999 0.33295 0.34247 0.34521 Eigenvalues --- 0.34591 0.34758 0.34865 0.34986 0.35144 Eigenvalues --- 0.35474 0.35499 0.35555 0.35669 0.35672 Eigenvalues --- 0.35752 0.35854 0.35975 0.36141 0.36460 Eigenvalues --- 0.37100 0.40637 0.41657 0.42213 0.42733 Eigenvalues --- 0.43180 0.43800 0.44577 0.45848 0.46634 Eigenvalues --- 0.46732 0.47064 0.47420 0.47742 0.47878 Eigenvalues --- 0.47958 0.49262 0.50100 0.51069 0.52018 Eigenvalues --- 0.52779 0.53432 0.54913 0.56047 0.61247 Eigenvalues --- 0.63694 0.65407 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.52125728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73569 0.26431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 -0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 0.00000 1.90909 A14 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 -0.00000 0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 -0.00000 0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 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1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00438 0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 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-3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.429285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716836 2.594905 2 9 0 -3.549019 -0.961888 1.776659 3 9 0 -6.994102 -0.947370 -1.385884 4 8 0 -0.814745 0.224943 -1.275962 5 7 0 -2.101919 2.015409 0.698694 6 7 0 1.550932 -1.060911 0.252296 7 7 0 -1.836208 2.723550 -0.423169 8 7 0 -3.642135 3.569112 0.631588 9 7 0 8.616259 1.014717 -1.665565 10 6 0 -1.510494 -0.227549 -0.142376 11 6 0 -0.881034 -1.589874 0.279229 12 6 0 -1.350840 0.812445 0.994257 13 6 0 -2.997669 -0.432029 -0.467443 14 6 0 -0.814491 -2.562915 -0.902279 15 6 0 0.484316 -1.420818 0.894342 16 6 0 -3.942820 -0.785185 0.493550 17 6 0 -3.470366 -0.263531 -1.768787 18 6 0 2.651580 -0.990960 1.079627 19 6 0 -5.287139 -0.963915 0.218973 20 6 0 -4.810629 -0.433412 -2.097508 21 6 0 -3.185583 2.525972 1.302935 22 6 0 2.407054 -1.309653 2.386700 23 6 0 -5.697936 -0.780536 -1.092157 24 6 0 3.945303 -0.575424 0.504095 25 6 0 -2.786482 3.642794 -0.416292 26 6 0 5.143799 -0.717384 1.213508 27 6 0 3.978008 -0.023364 -0.781858 28 6 0 6.346659 -0.308226 0.660800 29 6 0 5.176111 0.387212 -1.344902 30 6 0 6.366451 0.247959 -0.623237 31 6 0 7.610801 0.671947 -1.200523 32 1 0 -1.537705 -2.008196 1.047585 33 1 0 -0.294345 1.072331 1.085275 34 1 0 -1.710232 0.424359 1.946370 35 1 0 -0.148923 -2.172570 -1.672738 36 1 0 -1.807660 -2.710409 -1.333185 37 1 0 -0.435134 -3.531211 -0.567368 38 1 0 -0.997091 1.175228 -1.371422 39 1 0 -2.754320 0.001199 -2.537037 40 1 0 -5.985200 -1.234284 1.000749 41 1 0 -5.166134 -0.300255 -3.111883 42 1 0 -3.593541 2.113599 2.214400 43 1 0 3.090662 -1.315256 3.222514 44 1 0 -2.856926 4.391239 -1.192061 45 1 0 5.146242 -1.162956 2.202302 46 1 0 3.049900 0.079749 -1.331644 47 1 0 7.271358 -0.422606 1.214897 48 1 0 5.194721 0.816579 -2.340198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743279 4.676589 0.000000 4 O 4.605392 4.266534 6.290537 0.000000 5 N 5.066717 3.481437 6.087445 2.960042 0.000000 6 N 2.560455 5.323813 8.701386 3.096033 4.796491 7 N 5.960368 4.621193 6.403620 2.830844 1.353013 8 N 7.148888 4.674379 5.975323 4.776646 2.188781 9 N 9.351760 12.796478 15.735672 9.472031 11.021363 10 C 3.851072 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123269 6.368282 2.390935 3.829435 12 C 3.658194 2.931279 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855206 14 C 3.924393 4.149414 6.405579 2.812791 5.018130 15 C 1.746808 4.154141 7.832645 3.017666 4.305177 16 C 5.227568 1.353762 3.587325 3.733146 3.357726 17 C 6.243756 3.614426 3.609843 2.744778 3.626938 18 C 2.535818 6.239721 9.955894 4.363786 5.637297 19 C 6.533477 2.333978 2.342982 4.863180 4.387725 20 C 7.389972 4.108542 2.353320 4.132246 4.599194 21 C 5.931040 3.538597 5.813663 4.191219 1.341681 22 C 1.716823 5.997324 10.136339 5.113713 5.851174 23 C 7.488401 3.588989 1.339461 4.989020 4.894465 24 C 3.983694 7.611414 11.107697 5.144633 6.581730 25 C 7.093353 5.156898 6.301887 4.038376 2.088110 26 C 4.710919 8.714471 12.415248 6.526078 7.761032 27 C 4.967476 8.005184 11.027503 4.824549 6.581348 28 C 6.084588 9.979822 13.511969 7.437810 8.762373 29 C 6.286457 9.364406 12.243238 5.993450 7.732854 30 C 6.762837 10.273255 13.435580 7.210836 8.751267 31 C 8.194578 11.665102 14.695569 8.437733 9.987435 32 H 2.779036 2.381532 6.067899 3.302795 4.077924 33 H 3.339734 3.899866 7.421089 2.562093 2.075130 34 H 3.327041 2.309030 6.395689 3.350386 2.059503 35 H 4.385500 4.992468 6.959876 2.519687 5.193944 36 H 4.792733 3.969986 5.478163 3.099266 5.152522 37 H 3.834298 4.668207 7.096919 3.841211 5.928412 38 H 5.211144 4.581486 6.361586 0.972319 2.492375 39 H 6.448612 4.490774 4.494517 2.324290 3.866862 40 H 6.940288 2.571228 2.606956 5.834925 5.072633 41 H 8.342755 5.191402 2.596015 4.751950 5.410380 42 H 5.805431 3.106802 5.821975 4.844724 2.128836 43 H 2.454235 6.804464 11.093924 6.153106 6.665276 44 H 8.042135 6.160216 6.756814 4.640642 3.128827 45 H 4.446119 8.707994 12.661339 7.039741 8.055972 46 H 4.891283 7.368330 10.096528 3.867772 5.866028 47 H 6.788082 10.848362 14.510093 8.485798 9.698902 48 H 7.106960 9.826721 12.352718 6.131584 7.994562 6 7 8 9 10 6 N 0.000000 7 N 5.123584 0.000000 8 N 6.967706 2.255851 0.000000 9 N 7.609551 10.663851 12.730675 0.000000 10 C 3.197278 2.982268 4.422392 10.315739 0.000000 11 C 2.488972 4.473405 5.861994 10.038161 1.558814 12 C 3.532740 2.428374 3.602884 10.317879 1.548875 13 C 4.647934 3.362832 4.199088 11.764859 1.535959 14 C 3.030558 5.405568 6.924599 10.115389 2.552607 15 C 1.295926 4.929143 6.480436 8.866422 2.545180 16 C 5.505954 4.193973 4.366849 12.869805 2.575183 17 C 5.471199 3.661123 4.525534 12.154467 2.547077 18 C 1.378694 6.016329 7.784976 6.865581 4.404424 19 C 6.838839 5.091039 4.839899 14.169366 3.864693 20 C 6.810637 4.649409 4.983327 13.511660 3.841329 21 C 6.033584 2.199837 1.321850 12.262926 3.532241 22 C 2.313115 6.493640 7.967148 7.770313 4.786895 23 C 7.377821 5.257291 5.110484 14.437725 4.329266 24 C 2.456036 6.720782 8.646540 5.390158 5.504967 25 C 6.433117 1.322148 1.354853 11.768176 4.084450 26 C 3.735055 7.952310 9.793127 4.831895 6.808670 27 C 2.834903 6.440442 8.542265 4.834452 5.529402 28 C 4.871592 8.793518 10.714971 3.509022 7.898510 29 C 4.217823 7.448536 9.580839 3.511581 6.821634 30 C 5.066451 8.570425 10.619625 2.595381 7.905922 31 C 6.468037 9.698419 11.763451 1.159612 9.226419 32 H 3.327087 4.964035 5.975621 10.936277 2.141834 33 H 2.941023 2.716481 4.200887 9.325733 2.162368 34 H 3.963724 3.304068 3.917955 10.955867 2.197212 35 H 2.798401 5.327321 7.104883 9.326696 2.824710 36 H 4.063832 5.509706 6.830668 11.074526 2.769644 37 H 3.273941 6.411383 7.882699 10.188189 3.500171 38 H 3.758882 2.000151 4.091332 9.619188 1.934404 39 H 5.238668 3.566871 4.853700 11.448876 2.708104 40 H 7.575191 5.908141 5.357130 15.012323 4.726863 41 H 7.550845 5.240324 5.595369 13.920322 4.710303 42 H 6.355546 3.227543 2.150854 12.858495 3.921027 43 H 3.355244 7.340096 8.712090 7.736557 5.803123 44 H 7.158303 2.101011 2.148986 11.969088 4.924218 45 H 4.091356 8.411459 10.104217 5.634152 7.119315 46 H 2.461072 5.629303 7.798286 5.654204 4.722921 47 H 5.835864 9.773910 11.635223 3.488798 8.888260 48 H 4.850072 7.532961 9.721008 3.493037 7.133060 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908654 3.081561 0.000000 15 C 1.507025 2.892274 3.867348 2.493818 0.000000 16 C 3.173010 3.085691 1.393390 3.859417 4.490456 17 C 3.557835 3.644794 1.394750 3.618241 4.906228 18 C 3.671335 4.390777 5.883863 4.290996 2.217237 19 C 4.450754 4.387592 2.448620 4.880428 5.828771 20 C 4.735820 4.804301 2.438019 4.683211 6.161378 21 C 4.826915 2.529375 3.452437 6.031734 5.404837 22 C 3.915544 4.534751 6.174738 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202015 6.525058 24 C 4.936922 5.496869 7.012083 5.346368 3.584050 25 C 5.612067 3.472980 4.080613 6.529605 6.168958 26 C 6.158955 6.675986 8.318085 6.586635 4.723078 27 C 5.214417 5.678889 6.994708 5.425115 4.119272 28 C 7.350358 7.785794 9.413008 7.668697 5.971554 29 C 6.575384 6.946480 8.261464 6.692270 5.504192 30 C 7.531143 7.905157 9.390069 7.716528 6.299791 31 C 8.911608 9.227558 10.690922 9.029886 7.717183 32 H 1.093884 2.827328 2.628899 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175635 2.618885 34 H 2.743003 1.089171 2.866599 4.223856 3.054094 35 H 2.164646 4.179448 3.549306 1.090393 2.748821 36 H 2.171201 4.246902 2.712314 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726856 38 H 3.222407 2.419336 2.720803 3.771889 3.750694 39 H 3.737922 3.885603 2.128409 3.606944 4.928007 40 H 5.167160 5.066204 3.424111 5.667716 6.473079 41 H 5.614698 5.714451 3.422377 5.379477 7.016629 42 H 4.981797 2.865564 3.745340 6.269496 5.555500 43 H 4.951032 5.405478 7.173817 5.815565 3.496365 44 H 6.468582 4.456012 4.879426 7.253672 7.021181 45 H 6.341019 6.897366 8.601458 6.865031 4.848794 46 H 4.564514 5.031220 6.130404 4.701228 3.713345 47 H 8.288515 8.712998 10.405925 8.628112 6.867541 48 H 7.040399 7.345950 8.495970 7.042672 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791232 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491743 4.159075 6.818442 4.215546 4.791841 22 C 6.646802 7.273686 1.367406 8.001198 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890918 7.762436 1.475678 9.245009 9.135362 25 C 4.666039 4.190025 7.299449 5.280020 4.851712 26 C 9.115348 9.127097 2.510761 10.481142 10.494479 27 C 8.058942 7.517312 2.482092 9.366389 8.896022 28 C 10.301885 10.113301 3.780892 11.660634 11.493868 29 C 9.375997 8.681285 3.761775 10.665404 10.048623 30 C 10.420924 9.916495 4.270238 11.746664 11.294461 31 C 11.767722 11.135094 5.705981 13.078527 12.502733 32 H 2.754503 3.835490 4.311137 3.979369 4.804538 33 H 4.136649 4.474070 3.596620 5.461205 5.726621 34 H 2.925428 4.168171 4.666881 4.207786 5.167318 35 H 4.583807 3.832184 4.100553 5.607198 4.993656 36 H 3.406223 2.990243 5.353783 4.191206 3.845351 37 H 4.579308 4.618849 4.323572 5.545384 5.575180 38 H 3.999832 2.888774 4.900287 5.050723 4.202142 39 H 3.348938 1.083056 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389140 4.640226 7.065942 4.039938 5.153748 43 H 7.562942 8.310614 2.211318 8.906865 9.566122 44 H 5.551199 4.730307 8.029462 6.047696 5.283375 45 H 9.256003 9.530186 2.741044 10.622083 10.870137 46 H 7.278569 6.543913 2.668203 8.543995 7.914404 47 H 11.243202 11.149543 4.656573 12.609549 12.527831 48 H 9.700022 8.750822 4.629251 10.935671 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867616 0.000000 23 C 4.793890 8.835908 0.000000 24 C 7.817054 2.539588 9.776612 0.000000 25 C 2.088616 7.704304 5.338464 7.997337 0.000000 26 C 8.939013 3.035941 11.084371 1.399933 9.195475 27 C 7.884320 3.763270 9.710483 1.399827 7.702770 28 C 9.965372 4.416115 12.180648 2.421252 10.009243 29 C 9.027916 4.946906 10.939489 2.420815 8.652400 30 C 10.007039 5.211785 12.117224 2.794780 9.764420 31 C 11.236842 6.623737 13.388201 4.230547 10.841792 32 H 4.831086 4.224016 4.836648 5.693118 5.969595 33 H 3.243409 3.829505 6.113355 4.585573 3.882361 34 H 2.647158 4.489180 5.156180 5.921554 4.135070 35 H 6.336579 4.874083 5.750337 4.904300 6.507982 36 H 6.022250 5.793400 4.349339 6.405493 6.493225 37 H 6.910316 4.662604 5.961434 5.391933 7.551026 38 H 3.710282 5.646797 5.099112 5.568626 3.194225 39 H 4.615826 7.252675 3.371002 7.380103 4.214238 40 H 4.697733 8.506260 2.160709 9.964720 6.002140 41 H 5.603638 9.413101 2.143075 9.806595 5.336346 42 H 1.080393 6.910534 4.872147 8.184752 3.148067 43 H 7.604674 1.079786 9.805191 2.944074 8.506703 44 H 3.132449 8.545009 5.901574 8.591565 1.080254 45 H 9.156220 2.749304 11.340013 2.161333 9.637447 46 H 7.197656 4.021166 8.793297 2.144979 6.899022 47 H 10.865058 5.081479 13.177754 3.404590 10.970342 48 H 9.296448 5.885195 11.079637 3.404221 8.682655 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140807 8.074818 7.519129 8.387941 33 H 5.726512 4.789544 6.796252 6.025035 6.925663 34 H 6.987018 6.324537 8.191634 7.632535 8.477429 35 H 6.201684 4.737543 7.149389 5.917428 7.029261 36 H 7.666849 6.402978 8.731516 7.639925 8.721929 37 H 6.497202 5.641526 7.608465 6.888009 7.781182 38 H 6.926353 5.151292 7.762810 6.223351 7.459313 39 H 8.772869 6.957406 9.651410 8.028819 9.322660 40 H 11.143028 10.193602 12.371252 11.519817 12.545822 41 H 11.188285 9.440393 12.115181 10.514603 11.810775 42 H 9.238905 8.418582 10.348260 9.620595 10.523034 43 H 2.934098 4.300159 4.263567 5.301772 5.288122 44 H 9.792670 8.146981 10.498763 8.976930 10.127241 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238721 3.322199 0.000000 34 H 9.841032 2.599020 1.779351 0.000000 35 H 8.278139 3.058740 4.261122 4.720135 0.000000 36 H 10.008264 2.496807 4.737952 4.537813 1.776506 37 H 9.099697 2.478570 4.893224 4.857087 1.774729 38 H 8.624286 4.034606 2.557303 3.475647 3.466689 39 H 10.472436 4.285713 4.507764 4.622783 3.501482 40 H 13.904336 4.514570 6.141127 4.681948 6.487683 41 H 12.955638 5.777866 6.575291 6.168812 5.545188 42 H 11.801583 4.751538 3.639211 2.544057 6.733980 43 H 6.629019 5.160646 4.661184 5.263402 5.932402 44 H 11.108849 6.907179 4.771607 5.186597 7.116735 45 H 4.584773 6.835418 5.987006 7.042465 6.638827 46 H 4.601056 5.573721 4.243900 5.789904 3.927054 47 H 2.673484 8.952188 7.713074 9.051043 8.152385 48 H 2.675298 8.048726 6.475270 8.136762 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969466 4.807584 0.000000 39 H 3.114200 4.662203 2.413474 0.000000 40 H 5.007798 6.207906 6.026124 4.947820 0.000000 41 H 4.500217 6.268651 4.752597 2.497633 4.296163 42 H 6.248663 7.041140 4.525507 5.267132 4.289673 43 H 6.833331 5.630711 6.634492 8.310794 9.344200 44 H 7.180131 8.307859 3.719393 4.592596 6.800075 45 H 7.953052 6.665693 7.481921 9.286306 11.196330 46 H 5.601863 5.076279 4.192826 5.928584 9.423362 47 H 9.703367 8.498818 8.809618 10.713115 13.283110 48 H 7.904876 7.330858 6.277395 7.993175 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055495 0.000000 43 H 10.456075 7.579705 0.000000 44 H 5.570303 4.163438 9.350207 0.000000 45 H 11.633139 9.333798 2.299877 10.316079 0.000000 46 H 8.415276 7.800403 4.763199 7.314302 4.292755 47 H 13.169176 11.201669 4.722877 11.469467 2.457480 48 H 10.449409 9.982995 6.317876 8.883999 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833010 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407686258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985976460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2459 2073. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000132 -0.000001881 -0.000001137 2 9 0.000000090 -0.000001269 -0.000000413 3 9 -0.000000032 0.000000940 -0.000000240 4 8 -0.000000060 0.000000841 0.000000259 5 7 0.000000090 -0.000000549 0.000001657 6 7 -0.000000003 -0.000000179 -0.000000722 7 7 -0.000000095 0.000000317 0.000001903 8 7 0.000000140 -0.000000474 0.000002763 9 7 -0.000000111 0.000001178 0.000000365 10 6 0.000000076 0.000000108 -0.000000030 11 6 0.000000017 -0.000000228 -0.000001013 12 6 0.000000082 -0.000000793 0.000000715 13 6 0.000000033 0.000000330 -0.000000069 14 6 -0.000000028 0.000000625 -0.000001700 15 6 0.000000126 -0.000000603 -0.000001027 16 6 -0.000000034 -0.000000387 -0.000000198 17 6 -0.000000152 0.000001206 -0.000000054 18 6 -0.000000020 -0.000000780 -0.000000829 19 6 -0.000000025 -0.000000157 -0.000000377 20 6 -0.000000105 0.000001424 0.000000029 21 6 -0.000000087 -0.000000825 0.000002065 22 6 0.000000139 -0.000001704 -0.000000964 23 6 -0.000000056 0.000000753 -0.000000200 24 6 0.000000072 -0.000000362 -0.000000508 25 6 -0.000000063 0.000000258 0.000002851 26 6 0.000000053 -0.000000899 -0.000000726 27 6 -0.000000059 0.000000579 -0.000000122 28 6 0.000000031 -0.000000522 -0.000000447 29 6 -0.000000106 0.000001003 0.000000064 30 6 -0.000000066 0.000000425 -0.000000047 31 6 0.000000030 0.000000886 0.000000110 32 1 0.000000048 -0.000000769 -0.000001262 33 1 0.000000068 -0.000000778 0.000000846 34 1 0.000000086 -0.000001396 0.000000474 35 1 -0.000000082 0.000001172 -0.000001456 36 1 -0.000000074 0.000000920 -0.000001760 37 1 -0.000000019 0.000000385 -0.000002402 38 1 -0.000000096 0.000000958 0.000000957 39 1 -0.000000105 0.000001747 0.000000212 40 1 0.000000061 -0.000000720 -0.000000495 41 1 -0.000000144 0.000002145 0.000000128 42 1 0.000000134 -0.000001599 0.000001771 43 1 0.000000171 -0.000002295 -0.000001013 44 1 -0.000000068 0.000000789 0.000003326 45 1 0.000000124 -0.000001601 -0.000001041 46 1 -0.000000074 0.000000972 -0.000000014 47 1 0.000000080 -0.000000895 -0.000000622 48 1 -0.000000119 0.000001699 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000074 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 19 95 DE= -6.82D-12 DEPred=-3.43D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00127 0.00311 0.00322 0.00471 0.00615 Eigenvalues --- 0.00800 0.01063 0.01280 0.01511 0.01654 Eigenvalues --- 0.01800 0.01854 0.02031 0.02093 0.02102 Eigenvalues --- 0.02151 0.02164 0.02183 0.02203 0.02212 Eigenvalues --- 0.02216 0.02226 0.02243 0.02256 0.02274 Eigenvalues --- 0.02287 0.02293 0.02347 0.02465 0.02515 Eigenvalues --- 0.02598 0.02864 0.03185 0.03710 0.03898 Eigenvalues --- 0.04929 0.05148 0.05327 0.05598 0.05632 Eigenvalues --- 0.05700 0.05931 0.06443 0.06599 0.06983 Eigenvalues --- 0.08171 0.08179 0.08440 0.09436 0.12355 Eigenvalues --- 0.14298 0.14677 0.15135 0.15939 0.15995 Eigenvalues --- 0.15999 0.16004 0.16005 0.16016 0.16029 Eigenvalues --- 0.16054 0.16137 0.16163 0.16400 0.17211 Eigenvalues --- 0.18207 0.19568 0.21122 0.21886 0.22277 Eigenvalues --- 0.22758 0.23004 0.23186 0.24021 0.24162 Eigenvalues --- 0.24350 0.24464 0.24723 0.24992 0.25070 Eigenvalues --- 0.25357 0.25738 0.25937 0.27039 0.27862 Eigenvalues --- 0.28663 0.29685 0.30794 0.31552 0.31836 Eigenvalues --- 0.32432 0.32960 0.33575 0.34251 0.34524 Eigenvalues --- 0.34593 0.34739 0.34862 0.34988 0.35193 Eigenvalues --- 0.35477 0.35499 0.35547 0.35663 0.35678 Eigenvalues --- 0.35777 0.35850 0.35980 0.36146 0.36521 Eigenvalues --- 0.37099 0.40753 0.41667 0.42207 0.42747 Eigenvalues --- 0.43143 0.43696 0.44628 0.45822 0.46644 Eigenvalues --- 0.46732 0.47176 0.47467 0.47795 0.47898 Eigenvalues --- 0.47992 0.49500 0.50132 0.51142 0.52068 Eigenvalues --- 0.52799 0.53474 0.54992 0.56090 0.61389 Eigenvalues --- 0.63619 0.65642 1.28729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.49757287D-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: 0.33928 0.66072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 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 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.990011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716852 2.594900 2 9 0 -3.549015 -0.961868 1.776664 3 9 0 -6.994107 -0.947366 -1.385869 4 8 0 -0.814747 0.224933 -1.275973 5 7 0 -2.101909 2.015408 0.698685 6 7 0 1.550929 -1.060913 0.252294 7 7 0 -1.836211 2.723542 -0.423187 8 7 0 -3.642118 3.569120 0.631593 9 7 0 8.616254 1.014740 -1.665548 10 6 0 -1.510493 -0.227553 -0.142384 11 6 0 -0.881036 -1.589879 0.279223 12 6 0 -1.350830 0.812444 0.994246 13 6 0 -2.997670 -0.432030 -0.467444 14 6 0 -0.814494 -2.562921 -0.902283 15 6 0 0.484314 -1.420825 0.894337 16 6 0 -3.942819 -0.785174 0.493555 17 6 0 -3.470370 -0.263542 -1.768788 18 6 0 2.651577 -0.990966 1.079626 19 6 0 -5.287139 -0.963902 0.218983 20 6 0 -4.810634 -0.433422 -2.097504 21 6 0 -3.185560 2.525981 1.302939 22 6 0 2.407051 -1.309667 2.386697 23 6 0 -5.697939 -0.780533 -1.092148 24 6 0 3.945300 -0.575424 0.504097 25 6 0 -2.786480 3.642790 -0.416301 26 6 0 5.143796 -0.717392 1.213508 27 6 0 3.978004 -0.023351 -0.781851 28 6 0 6.346655 -0.308228 0.660804 29 6 0 5.176107 0.387231 -1.344890 30 6 0 6.366447 0.247971 -0.623227 31 6 0 7.610797 0.671965 -1.200509 32 1 0 -1.537709 -2.008198 1.047580 33 1 0 -0.294334 1.072327 1.085255 34 1 0 -1.710217 0.424362 1.946362 35 1 0 -0.148924 -2.172579 -1.672741 36 1 0 -1.807662 -2.710414 -1.333191 37 1 0 -0.435140 -3.531218 -0.567371 38 1 0 -0.997097 1.175217 -1.371439 39 1 0 -2.754325 0.001178 -2.537042 40 1 0 -5.985199 -1.234261 1.000764 41 1 0 -5.166142 -0.300274 -3.111879 42 1 0 -3.593507 2.113616 2.214413 43 1 0 3.090659 -1.315274 3.222511 44 1 0 -2.856932 4.391231 -1.192073 45 1 0 5.146240 -1.162976 2.202297 46 1 0 3.049895 0.079767 -1.331635 47 1 0 7.271355 -0.422614 1.214898 48 1 0 5.194716 0.816609 -2.340182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743273 4.676589 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066723 3.481426 6.087446 2.960044 0.000000 6 N 2.560455 5.323809 8.701386 3.096034 4.796483 7 N 5.960380 4.621178 6.403609 2.830844 1.353013 8 N 7.148890 4.674367 5.975335 4.776653 2.188781 9 N 9.351760 12.796467 15.735675 9.472030 11.021341 10 C 3.851076 2.894396 5.668722 1.404932 2.467396 11 C 2.836571 3.123273 6.368280 2.390936 3.829435 12 C 3.658199 2.931276 6.372476 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855206 14 C 3.924390 4.149425 6.405582 2.812788 5.018131 15 C 1.746808 4.154140 7.832642 3.017670 4.305175 16 C 5.227565 1.353762 3.587325 3.733146 3.357721 17 C 6.243755 3.614426 3.609843 2.744778 3.626944 18 C 2.535818 6.239715 9.955892 4.363790 5.637289 19 C 6.533472 2.333978 2.342982 4.863180 4.387721 20 C 7.389968 4.108542 2.353320 4.132246 4.599199 21 C 5.931039 3.538588 5.813679 4.191225 1.341681 22 C 1.716823 5.997318 10.136335 5.113720 5.851173 23 C 7.488396 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611407 11.107697 5.144635 6.581718 25 C 7.093362 5.156882 6.301882 4.038380 2.088110 26 C 4.710919 8.714464 12.415246 6.526081 7.761023 27 C 4.967475 8.005174 11.027504 4.824548 6.581326 28 C 6.084588 9.979813 13.511969 7.437813 8.762360 29 C 6.286456 9.364396 12.243240 5.993448 7.732831 30 C 6.762837 10.273245 13.435581 7.210836 8.751247 31 C 8.194578 11.665092 14.695571 8.437732 9.987414 32 H 2.779035 2.381538 6.067893 3.302794 4.077924 33 H 3.339747 3.899865 7.421090 2.562090 2.075130 34 H 3.327039 2.309028 6.395694 3.350386 2.059503 35 H 4.385496 4.992478 6.959883 2.519685 5.193944 36 H 4.792730 3.970002 5.478168 3.099261 5.152523 37 H 3.834291 4.668219 7.096921 3.841210 5.928412 38 H 5.211157 4.581481 6.361580 0.972319 2.492377 39 H 6.448612 4.490774 4.494517 2.324290 3.866872 40 H 6.940282 2.571228 2.606956 5.834925 5.072627 41 H 8.342751 5.191402 2.596015 4.751950 5.410388 42 H 5.805424 3.106800 5.822003 4.844732 2.128836 43 H 2.454236 6.804457 11.093919 6.153113 6.665276 44 H 8.042146 6.160199 6.756803 4.640646 3.128827 45 H 4.446119 8.707988 12.661337 7.039746 8.055969 46 H 4.891282 7.368320 10.096530 3.867768 5.866003 47 H 6.788082 10.848354 14.510092 8.485801 9.698892 48 H 7.106959 9.826710 12.352722 6.131580 7.994534 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609551 10.663840 12.730648 0.000000 10 C 3.197275 2.982265 4.422396 10.315733 0.000000 11 C 2.488973 4.473403 5.861997 10.038162 1.558813 12 C 3.532728 2.428375 3.602884 10.317858 1.548875 13 C 4.647932 3.362823 4.199095 11.764856 1.535959 14 C 3.030562 5.405565 6.924605 10.115397 2.552607 15 C 1.295926 4.929146 6.480434 8.866422 2.545181 16 C 5.505952 4.193960 4.366847 12.869799 2.575183 17 C 5.471199 3.661119 4.525553 12.154470 2.547077 18 C 1.378694 6.016332 7.784967 6.865581 4.404422 19 C 6.838838 5.091025 4.839900 14.169363 3.864693 20 C 6.810637 4.649403 4.983347 13.511665 3.841329 21 C 6.033573 2.199837 1.321850 12.262895 3.532246 22 C 2.313115 6.493650 7.967144 7.770313 4.786896 23 C 7.377820 5.257280 5.110496 14.437726 4.329266 24 C 2.456036 6.720781 8.646526 5.390157 5.504964 25 C 6.433115 1.322148 1.354853 11.768161 4.084450 26 C 3.735055 7.952314 9.793115 4.831895 6.808668 27 C 2.834904 6.440431 8.542243 4.834452 5.529396 28 C 4.871592 8.793518 10.714955 3.509022 7.898507 29 C 4.217823 7.448523 9.580814 3.511581 6.821628 30 C 5.066451 8.570418 10.619603 2.595381 7.905917 31 C 6.468037 9.698410 11.763426 1.159612 9.226413 32 H 3.327088 4.964033 5.975622 10.936278 2.141833 33 H 2.941009 2.716485 4.200886 9.325707 2.162367 34 H 3.963708 3.304068 3.917954 10.955840 2.197212 35 H 2.798404 5.327319 7.104890 9.326704 2.824711 36 H 4.063834 5.509700 6.830677 11.074533 2.769644 37 H 3.273946 6.411381 7.882704 10.188202 3.500171 38 H 3.758886 2.000151 4.091338 9.619188 1.934404 39 H 5.238669 3.566873 4.853724 11.448881 2.708104 40 H 7.575189 5.908125 5.357125 15.012317 4.726863 41 H 7.550846 5.240321 5.595395 13.920330 4.710303 42 H 6.355531 3.227543 2.150854 12.858456 3.921034 43 H 3.355244 7.340109 8.712086 7.736555 5.803125 44 H 7.158304 2.101010 2.148986 11.969080 4.924217 45 H 4.091355 8.411468 10.104210 5.634152 7.119314 46 H 2.461073 5.629285 7.798261 5.654204 4.722913 47 H 5.835864 9.773913 11.635208 3.488798 8.888258 48 H 4.850073 7.532941 9.720977 3.493037 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892270 3.867348 2.493818 0.000000 16 C 3.173011 3.085690 1.393390 3.859425 4.490455 17 C 3.557831 3.644797 1.394750 3.618238 4.906227 18 C 3.671335 4.390768 5.883862 4.290997 2.217237 19 C 4.450755 4.387593 2.448620 4.880436 5.828770 20 C 4.735817 4.804304 2.438019 4.683210 6.161376 21 C 4.826917 2.529375 3.452447 6.031740 5.404833 22 C 3.915544 4.534749 6.174737 4.771414 2.436475 23 C 5.073288 5.078186 2.793414 5.202018 6.525056 24 C 4.936922 5.496855 7.012081 5.346371 3.584050 25 C 5.612067 3.472980 4.080610 6.529606 6.168960 26 C 6.158955 6.675976 8.318083 6.586636 4.723078 27 C 5.214418 5.678868 6.994705 5.425123 4.119273 28 C 7.350358 7.785780 9.413006 7.668699 5.971554 29 C 6.575385 6.946457 8.261461 6.692279 5.504192 30 C 7.531143 7.905138 9.390067 7.716534 6.299791 31 C 8.911609 9.227537 10.690920 9.029893 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175632 2.618884 34 H 2.743002 1.089171 2.866602 4.223856 3.054085 35 H 2.164646 4.179445 3.549311 1.090393 2.748821 36 H 2.171201 4.246903 2.712318 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419338 2.720798 3.771886 3.750701 39 H 3.737917 3.885607 2.128408 3.606936 4.928006 40 H 5.167162 5.066204 3.424111 5.667725 6.473078 41 H 5.614694 5.714456 3.422377 5.379473 7.016627 42 H 4.981800 2.865564 3.745356 6.269506 5.555493 43 H 4.951032 5.405477 7.173817 5.815563 3.496365 44 H 6.468582 4.456012 4.879420 7.253672 7.021184 45 H 6.341018 6.897361 8.601457 6.865028 4.848793 46 H 4.564515 5.031195 6.130400 4.701239 3.713346 47 H 8.288515 8.712987 10.405924 8.628113 6.867541 48 H 7.040400 7.345924 8.495966 7.042683 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491747 4.159095 6.818428 4.215553 4.791863 22 C 6.646798 7.273686 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762437 1.475678 9.245006 9.135363 25 C 4.666029 4.190031 7.299449 5.280009 4.851716 26 C 9.115344 9.127098 2.510761 10.481139 10.494481 27 C 8.058937 7.517313 2.482092 9.366386 8.896025 28 C 10.301880 10.113303 3.780892 11.660630 11.493870 29 C 9.375992 8.681287 3.761775 10.665401 10.048626 30 C 10.420919 9.916497 4.270238 11.746660 11.294464 31 C 11.767716 11.135096 5.705981 13.078524 12.502737 32 H 2.754503 3.835483 4.311137 3.979367 4.804530 33 H 4.136649 4.474071 3.596610 5.461206 5.726622 34 H 2.925430 4.168176 4.666865 4.207789 5.167324 35 H 4.583816 3.832185 4.100554 5.607208 4.993659 36 H 3.406236 2.990237 5.353784 4.191218 3.845348 37 H 4.579316 4.618844 4.323575 5.545391 5.575177 38 H 3.999827 2.888770 4.900295 5.050716 4.202137 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389153 4.640251 7.065922 4.039957 5.153778 43 H 7.562937 8.310614 2.211318 8.906860 9.566120 44 H 5.551185 4.730309 8.029467 6.047680 5.283373 45 H 9.255999 9.530186 2.741043 10.622079 10.870137 46 H 7.278564 6.543914 2.668203 8.543992 7.914407 47 H 11.243197 11.149544 4.656573 12.609545 12.527833 48 H 9.700016 8.750825 4.629251 10.935668 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793905 8.835905 0.000000 24 C 7.817035 2.539588 9.776611 0.000000 25 C 2.088615 7.704310 5.338460 7.997332 0.000000 26 C 8.938996 3.035941 11.084370 1.399933 9.195474 27 C 7.884294 3.763269 9.710483 1.399827 7.702756 28 C 9.965351 4.416115 12.180648 2.421252 10.009239 29 C 9.027886 4.946906 10.939490 2.420815 8.652383 30 C 10.007012 5.211784 12.117224 2.794779 9.764409 31 C 11.236813 6.623736 13.388202 4.230547 10.841778 32 H 4.831088 4.224016 4.836643 5.693118 5.969594 33 H 3.243407 3.829507 6.113357 4.585556 3.882363 34 H 2.647156 4.489170 5.156185 5.921534 4.135070 35 H 6.336585 4.874081 5.750343 4.904304 6.507985 36 H 6.022260 5.793399 4.349344 6.405496 6.493225 37 H 6.910321 4.662601 5.961436 5.391939 7.551027 38 H 3.710288 5.646810 5.099106 5.568632 3.194229 39 H 4.615848 7.252677 3.371002 7.380106 4.214252 40 H 4.697735 8.506254 2.160709 9.964715 6.002125 41 H 5.603663 9.413101 2.143075 9.806598 5.336355 42 H 1.080393 6.910517 4.872174 8.184725 3.148066 43 H 7.604665 1.079786 9.805187 2.944073 8.506710 44 H 3.132449 8.545019 5.901564 8.591566 1.080254 45 H 9.156208 2.749305 11.340011 2.161333 9.637452 46 H 7.197628 4.021165 8.793297 2.144979 6.899003 47 H 10.865038 5.081479 13.177753 3.404590 10.970340 48 H 9.296414 5.885194 11.079639 3.404221 8.682633 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140807 8.074818 7.519130 8.387942 33 H 5.726500 4.789516 6.796236 6.025005 6.925639 34 H 6.987000 6.324511 8.191614 7.632508 8.477405 35 H 6.201685 4.737552 7.149391 5.917438 7.029267 36 H 7.666850 6.402985 8.731518 7.639933 8.721935 37 H 6.497205 5.641539 7.608470 6.888023 7.781193 38 H 6.926362 5.151292 7.762817 6.223349 7.459315 39 H 8.772872 6.957410 9.651414 8.028824 9.322664 40 H 11.143023 10.193597 12.371247 11.519812 12.545817 41 H 11.188288 9.440398 12.115185 10.514610 11.810782 42 H 9.238879 8.418551 10.348230 9.620560 10.522999 43 H 2.934098 4.300158 4.263566 5.301771 5.288121 44 H 9.792676 8.146972 10.498766 8.976919 10.127236 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238695 3.322204 0.000000 34 H 9.841006 2.599023 1.779351 0.000000 35 H 8.278146 3.058740 4.261116 4.720132 0.000000 36 H 10.008270 2.496808 4.737951 4.537817 1.776506 37 H 9.099709 2.478570 4.893222 4.857086 1.774729 38 H 8.624286 4.034606 2.557305 3.475648 3.466687 39 H 10.472442 4.285705 4.507766 4.622787 3.501478 40 H 13.904331 4.514570 6.141127 4.681951 6.487694 41 H 12.955646 5.777857 6.575293 6.168818 5.545189 42 H 11.801546 4.751543 3.639207 2.544055 6.733988 43 H 6.629018 5.160645 4.661189 5.263392 5.932400 44 H 11.108841 6.907177 4.771609 5.186596 7.116737 45 H 4.584773 6.835418 5.987003 7.042452 6.638824 46 H 4.601056 5.573721 4.243866 5.789877 3.927068 47 H 2.673484 8.952189 7.713061 9.051024 8.152386 48 H 2.675298 8.048727 6.475236 8.136733 6.159157 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114187 4.662193 2.413472 0.000000 40 H 5.007812 6.207915 6.026118 4.947820 0.000000 41 H 4.500210 6.268644 4.752593 2.497633 4.296163 42 H 6.248680 7.041147 4.525514 5.267157 4.289687 43 H 6.833329 5.630708 6.634507 8.310797 9.344192 44 H 7.180128 8.307859 3.719396 4.592607 6.800055 45 H 7.953049 6.665690 7.481933 9.286308 11.196325 46 H 5.601873 5.076296 4.192820 5.928588 9.423358 47 H 9.703368 8.498822 8.809626 10.713119 13.283104 48 H 7.904886 7.330875 6.277389 7.993181 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055529 0.000000 43 H 10.456074 7.579685 0.000000 44 H 5.570307 4.163438 9.350219 0.000000 45 H 11.633140 9.333776 2.299879 10.316090 0.000000 46 H 8.415282 7.800371 4.763198 7.314287 4.292755 47 H 13.169180 11.201639 4.722878 11.469473 2.457480 48 H 10.449418 9.982957 6.317874 8.883981 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410110722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988400997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2549 207. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000162 -0.000001822 -0.000001197 2 9 0.000000095 -0.000001337 -0.000000453 3 9 -0.000000153 0.000000930 -0.000000284 4 8 -0.000000134 0.000000884 0.000000223 5 7 -0.000000091 -0.000000478 0.000001666 6 7 -0.000000013 -0.000000239 -0.000000789 7 7 0.000000062 0.000000385 0.000002341 8 7 -0.000000097 -0.000000489 0.000002726 9 7 -0.000000039 0.000001165 0.000000304 10 6 -0.000000040 0.000000111 0.000000019 11 6 0.000000064 -0.000000260 -0.000000959 12 6 0.000000015 -0.000000641 0.000000660 13 6 -0.000000074 0.000000246 -0.000000056 14 6 -0.000000061 0.000000637 -0.000001675 15 6 -0.000000040 -0.000000660 -0.000000964 16 6 0.000000123 -0.000000345 -0.000000387 17 6 -0.000000060 0.000001249 0.000000104 18 6 0.000000175 -0.000000781 -0.000000677 19 6 -0.000000007 -0.000000231 -0.000000350 20 6 -0.000000092 0.000001492 -0.000000022 21 6 0.000000156 -0.000001170 0.000001946 22 6 0.000000091 -0.000001648 -0.000001007 23 6 0.000000032 0.000000733 -0.000000108 24 6 -0.000000004 -0.000000354 -0.000000550 25 6 0.000000072 0.000000320 0.000002670 26 6 0.000000083 -0.000000813 -0.000000681 27 6 0.000000005 0.000000530 -0.000000164 28 6 0.000000061 -0.000000382 -0.000000581 29 6 0.000000033 0.000000903 0.000000083 30 6 0.000000020 0.000000427 -0.000000094 31 6 -0.000000276 0.000000814 0.000000274 32 1 0.000000086 -0.000000765 -0.000001287 33 1 0.000000039 -0.000000783 0.000000862 34 1 0.000000106 -0.000001393 0.000000442 35 1 -0.000000084 0.000001157 -0.000001466 36 1 -0.000000059 0.000000928 -0.000001757 37 1 -0.000000022 0.000000382 -0.000002411 38 1 -0.000000011 0.000000950 0.000000954 39 1 -0.000000136 0.000001815 0.000000230 40 1 0.000000064 -0.000000769 -0.000000496 41 1 -0.000000169 0.000002197 0.000000118 42 1 0.000000075 -0.000001616 0.000001721 43 1 0.000000169 -0.000002285 -0.000001016 44 1 -0.000000069 0.000000861 0.000003317 45 1 0.000000113 -0.000001533 -0.000000983 46 1 -0.000000064 0.000000917 -0.000000051 47 1 0.000000027 -0.000000842 -0.000000585 48 1 -0.000000132 0.000001604 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000000918 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 0.000000097 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 19 96 DE= 5.46D-12 DEPred=-1.99D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00095 0.00235 0.00305 0.00557 0.00681 Eigenvalues --- 0.00871 0.01079 0.01223 0.01491 0.01614 Eigenvalues --- 0.01832 0.01937 0.02060 0.02095 0.02104 Eigenvalues --- 0.02151 0.02164 0.02180 0.02203 0.02211 Eigenvalues --- 0.02220 0.02230 0.02246 0.02268 0.02275 Eigenvalues --- 0.02287 0.02319 0.02384 0.02448 0.02530 Eigenvalues --- 0.02576 0.02868 0.03181 0.03673 0.03892 Eigenvalues --- 0.04917 0.05164 0.05327 0.05590 0.05632 Eigenvalues --- 0.05705 0.05900 0.06390 0.06517 0.06958 Eigenvalues --- 0.08126 0.08156 0.08436 0.09415 0.12553 Eigenvalues --- 0.14149 0.14625 0.15194 0.15931 0.15995 Eigenvalues --- 0.15999 0.16004 0.16004 0.16018 0.16029 Eigenvalues --- 0.16037 0.16149 0.16161 0.16409 0.17215 Eigenvalues --- 0.17991 0.19210 0.21133 0.21881 0.22277 Eigenvalues --- 0.22782 0.22910 0.23147 0.23996 0.24146 Eigenvalues --- 0.24271 0.24652 0.24884 0.24997 0.25095 Eigenvalues --- 0.25374 0.25769 0.25950 0.27073 0.27637 Eigenvalues --- 0.28724 0.29643 0.30777 0.31532 0.31794 Eigenvalues --- 0.32556 0.32965 0.33289 0.34218 0.34523 Eigenvalues --- 0.34587 0.34743 0.34856 0.34981 0.35138 Eigenvalues --- 0.35471 0.35499 0.35548 0.35666 0.35681 Eigenvalues --- 0.35785 0.35851 0.35976 0.36137 0.36460 Eigenvalues --- 0.36982 0.40688 0.41555 0.42222 0.42726 Eigenvalues --- 0.43160 0.43750 0.44522 0.45756 0.46673 Eigenvalues --- 0.46740 0.47012 0.47441 0.47727 0.47867 Eigenvalues --- 0.47953 0.49326 0.50028 0.51156 0.52038 Eigenvalues --- 0.52866 0.53405 0.54869 0.56103 0.61162 Eigenvalues --- 0.63591 0.65350 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.39626543D-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: 0.51666 0.48334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 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2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 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0.00000 0.00001 -0.74549 D7 1.36991 -0.00000 0.00000 0.00000 0.00001 1.36992 D8 3.03581 0.00000 -0.00000 -0.00001 -0.00001 3.03580 D9 0.01144 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 -0.00000 -0.00001 -0.00001 -1.03238 D11 1.05129 -0.00000 -0.00000 -0.00001 -0.00001 1.05127 D12 3.11690 -0.00000 -0.00000 -0.00001 -0.00001 3.11689 D13 1.96474 -0.00000 -0.00001 -0.00002 -0.00003 1.96472 D14 -2.23479 -0.00000 -0.00001 -0.00002 -0.00003 -2.23481 D15 -0.16917 -0.00000 -0.00001 -0.00002 -0.00003 -0.16920 D16 -0.01773 0.00000 -0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 0.00000 -0.00000 -0.00000 3.12858 D18 -3.02688 0.00000 0.00000 0.00001 0.00001 -3.02687 D19 0.11943 -0.00000 0.00000 0.00001 0.00001 0.11944 D20 -0.00584 -0.00000 -0.00000 0.00000 0.00000 -0.00583 D21 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14089 D22 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 -0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 0.00000 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-0.00000 3.13824 D78 -0.00157 0.00000 -0.00000 0.00000 -0.00000 -0.00157 D79 0.00308 -0.00000 -0.00000 0.00000 0.00000 0.00308 D80 -3.13673 -0.00000 -0.00000 0.00000 0.00000 -3.13673 D81 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12286 -0.00000 -0.00000 0.00000 -0.00000 -3.12286 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93235 -0.00000 -0.00000 0.00001 0.00001 -2.93234 D90 0.21106 -0.00000 -0.00000 0.00001 0.00001 0.21107 D91 0.22477 -0.00000 -0.00000 0.00001 0.00001 0.22477 D92 -2.91501 -0.00000 -0.00000 0.00001 0.00001 -2.91500 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 -0.00000 -0.00000 -0.00000 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0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 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 0.000018 0.000004 NO Predicted change in Energy=-2.770755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752266 -1.716832 2.594909 2 9 0 -3.549022 -0.961880 1.776660 3 9 0 -6.994097 -0.947381 -1.385893 4 8 0 -0.814743 0.224948 -1.275957 5 7 0 -2.101923 2.015413 0.698697 6 7 0 1.550932 -1.060906 0.252299 7 7 0 -1.836209 2.723557 -0.423164 8 7 0 -3.642151 3.569104 0.631580 9 7 0 8.616262 1.014705 -1.665571 10 6 0 -1.510494 -0.227544 -0.142373 11 6 0 -0.881033 -1.589868 0.279234 12 6 0 -1.350842 0.812451 0.994260 13 6 0 -2.997668 -0.432027 -0.467442 14 6 0 -0.814492 -2.562911 -0.902272 15 6 0 0.484317 -1.420812 0.894345 16 6 0 -3.942820 -0.785181 0.493549 17 6 0 -3.470361 -0.263535 -1.768787 18 6 0 2.651582 -0.990957 1.079629 19 6 0 -5.287138 -0.963916 0.218970 20 6 0 -4.810623 -0.433420 -2.097512 21 6 0 -3.185596 2.525967 1.302930 22 6 0 2.407057 -1.309650 2.386702 23 6 0 -5.697932 -0.780542 -1.092162 24 6 0 3.945305 -0.575423 0.504095 25 6 0 -2.786490 3.642793 -0.416294 26 6 0 5.143803 -0.717401 1.213500 27 6 0 3.978007 -0.023348 -0.781852 28 6 0 6.346663 -0.308245 0.660791 29 6 0 5.176110 0.387224 -1.344897 30 6 0 6.366453 0.247955 -0.623240 31 6 0 7.610804 0.671939 -1.200527 32 1 0 -1.537704 -2.008189 1.047591 33 1 0 -0.294347 1.072339 1.085277 34 1 0 -1.710232 0.424365 1.946374 35 1 0 -0.148928 -2.172566 -1.672734 36 1 0 -1.807662 -2.710409 -1.333175 37 1 0 -0.435131 -3.531205 -0.567362 38 1 0 -0.997089 1.175233 -1.371419 39 1 0 -2.754314 0.001194 -2.537037 40 1 0 -5.985200 -1.234283 1.000745 41 1 0 -5.166126 -0.300268 -3.111888 42 1 0 -3.593558 2.113589 2.214391 43 1 0 3.090666 -1.315255 3.222515 44 1 0 -2.856934 4.391239 -1.192062 45 1 0 5.146248 -1.162986 2.202289 46 1 0 3.049896 0.079777 -1.331632 47 1 0 7.271365 -0.422639 1.214881 48 1 0 5.194719 0.816603 -2.340188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443034 0.000000 3 F 8.743281 4.676590 0.000000 4 O 4.605392 4.266534 6.290536 0.000000 5 N 5.066721 3.481432 6.087448 2.960043 0.000000 6 N 2.560455 5.323816 8.701383 3.096031 4.796494 7 N 5.960371 4.621190 6.403627 2.830847 1.353013 8 N 7.148893 4.674366 5.975314 4.776642 2.188781 9 N 9.351760 12.796482 15.735669 9.472031 11.021373 10 C 3.851074 2.894397 5.668722 1.404931 2.467396 11 C 2.836571 3.123270 6.368279 2.390936 3.829435 12 C 3.658197 2.931278 6.372477 2.405504 1.448654 13 C 5.009063 2.370808 4.132867 2.418775 2.855206 14 C 3.924392 4.149413 6.405570 2.812792 5.018130 15 C 1.746809 4.154145 7.832643 3.017665 4.305178 16 C 5.227572 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744777 3.626942 18 C 2.535818 6.239726 9.955893 4.363785 5.637302 19 C 6.533480 2.333978 2.342982 4.863180 4.387726 20 C 7.389972 4.108542 2.353320 4.132245 4.599198 21 C 5.931045 3.538583 5.813656 4.191215 1.341682 22 C 1.716823 5.997330 10.136340 5.113713 5.851180 23 C 7.488403 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611419 11.107696 5.144632 6.581737 25 C 7.093357 5.156890 6.301887 4.038374 2.088110 26 C 4.710919 8.714478 12.415247 6.526079 7.761046 27 C 4.967475 8.005185 11.027500 4.824546 6.581346 28 C 6.084588 9.979829 13.511968 7.437811 8.762387 29 C 6.286456 9.364408 12.243235 5.993448 7.732855 30 C 6.762837 10.273259 13.435577 7.210835 8.751275 31 C 8.194578 11.665106 14.695566 8.437733 9.987443 32 H 2.779036 2.381534 6.067897 3.302795 4.077922 33 H 3.339739 3.899867 7.421091 2.562091 2.075130 34 H 3.327043 2.309031 6.395695 3.350386 2.059503 35 H 4.385501 4.992466 6.959863 2.519686 5.193943 36 H 4.792731 3.969983 5.478152 3.099271 5.152522 37 H 3.834295 4.668210 7.096913 3.841211 5.928412 38 H 5.211145 4.581485 6.361587 0.972318 2.492376 39 H 6.448611 4.490774 4.494517 2.324290 3.866868 40 H 6.940292 2.571228 2.606957 5.834925 5.072632 41 H 8.342754 5.191402 2.596015 4.751949 5.410386 42 H 5.805437 3.106783 5.821962 4.844719 2.128836 43 H 2.454235 6.804471 11.093926 6.153105 6.665282 44 H 8.042139 6.160209 6.756815 4.640642 3.128827 45 H 4.446119 8.708003 12.661339 7.039743 8.055991 46 H 4.891282 7.368327 10.096524 3.867766 5.866018 47 H 6.788083 10.848370 14.510092 8.485799 9.698920 48 H 7.106959 9.826720 12.352714 6.131580 7.994557 6 7 8 9 10 6 N 0.000000 7 N 5.123586 0.000000 8 N 6.967708 2.255851 0.000000 9 N 7.609551 10.663859 12.730693 0.000000 10 C 3.197278 2.982270 4.422387 10.315740 0.000000 11 C 2.488972 4.473406 5.861989 10.038161 1.558814 12 C 3.532742 2.428374 3.602884 10.317885 1.548875 13 C 4.647932 3.362835 4.199078 11.764859 1.535959 14 C 3.030558 5.405571 6.924591 10.115388 2.552607 15 C 1.295926 4.929145 6.480436 8.866422 2.545181 16 C 5.505955 4.193974 4.366836 12.869806 2.575183 17 C 5.471195 3.661130 4.525527 12.154464 2.547077 18 C 1.378694 6.016333 7.784984 6.865581 4.404425 19 C 6.838839 5.091042 4.839886 14.169367 3.864693 20 C 6.810633 4.649418 4.983319 13.511656 3.841328 21 C 6.033588 2.199838 1.321850 12.262942 3.532236 22 C 2.313115 6.493644 7.967158 7.770313 4.786896 23 C 7.377818 5.257297 5.110474 14.437723 4.329266 24 C 2.456036 6.720787 8.646551 5.390158 5.504968 25 C 6.433120 1.322148 1.354853 11.768189 4.084447 26 C 3.735054 7.952322 9.793148 4.831895 6.808672 27 C 2.834905 6.440439 8.542266 4.834452 5.529400 28 C 4.871591 8.793530 10.714994 3.509022 7.898512 29 C 4.217823 7.448534 9.580843 3.511581 6.821633 30 C 5.066451 8.570431 10.619640 2.595381 7.905923 31 C 6.468037 9.698426 11.763468 1.159612 9.226420 32 H 3.327087 4.964036 5.975614 10.936277 2.141834 33 H 2.941027 2.716479 4.200889 9.325740 2.162367 34 H 3.963725 3.304068 3.917955 10.955872 2.197213 35 H 2.798403 5.327322 7.104875 9.326698 2.824708 36 H 4.063833 5.509711 6.830658 11.074526 2.769645 37 H 3.273938 6.411386 7.882692 10.188183 3.500171 38 H 3.758881 2.000154 4.091329 9.619190 1.934405 39 H 5.238664 3.566881 4.853696 11.448871 2.708104 40 H 7.575191 5.908142 5.357116 15.012324 4.726863 41 H 7.550840 5.240334 5.595364 13.920316 4.710303 42 H 6.355549 3.227543 2.150854 12.858512 3.921020 43 H 3.355244 7.340101 8.712103 7.736556 5.803125 44 H 7.158306 2.101011 2.148986 11.969102 4.924216 45 H 4.091354 8.411476 10.104245 5.634152 7.119319 46 H 2.461075 5.629291 7.798276 5.654204 4.722917 47 H 5.835863 9.773926 11.635251 3.488798 8.888264 48 H 4.850073 7.532954 9.721005 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525522 2.529295 0.000000 14 C 1.532056 3.908654 3.081558 0.000000 15 C 1.507025 2.892275 3.867348 2.493818 0.000000 16 C 3.173009 3.085691 1.393390 3.859413 4.490457 17 C 3.557832 3.644796 1.394750 3.618234 4.906225 18 C 3.671334 4.390782 5.883864 4.290995 2.217237 19 C 4.450753 4.387594 2.448620 4.880423 5.828772 20 C 4.735817 4.804304 2.438019 4.683202 6.161375 21 C 4.826910 2.529374 3.452428 6.031726 5.404837 22 C 3.915543 4.534756 6.174739 4.771414 2.436475 23 C 5.073287 5.078186 2.793414 5.202007 6.525056 24 C 4.936922 5.496874 7.012083 5.346367 3.584050 25 C 5.612065 3.472979 4.080609 6.529603 6.168959 26 C 6.158954 6.675996 8.318086 6.586629 4.723077 27 C 5.214418 5.678887 6.994705 5.425120 4.119273 28 C 7.350356 7.785804 9.413009 7.668692 5.971554 29 C 6.575385 6.946480 8.261462 6.692275 5.504192 30 C 7.531142 7.905163 9.390069 7.716527 6.299791 31 C 8.911608 9.227563 10.690922 9.029885 7.717183 32 H 1.093884 2.827326 2.628899 2.152375 2.111177 33 H 2.842754 1.091791 3.461502 4.175637 2.618888 34 H 2.743003 1.089171 2.866601 4.223855 3.054094 35 H 2.164646 4.179448 3.549299 1.090393 2.748823 36 H 2.171201 4.246903 2.712311 1.092620 3.446458 37 H 2.164334 4.705799 4.022622 1.092554 2.726854 38 H 3.222407 2.419336 2.720803 3.771891 3.750694 39 H 3.737919 3.885606 2.128409 3.606938 4.928004 40 H 5.167160 5.066206 3.424111 5.667711 6.473080 41 H 5.614694 5.714454 3.422377 5.379467 7.016625 42 H 4.981789 2.865563 3.745327 6.269485 5.555500 43 H 4.951032 5.405483 7.173819 5.815563 3.496365 44 H 6.468581 4.456012 4.879423 7.253671 7.021182 45 H 6.341016 6.897381 8.601461 6.865021 4.848793 46 H 4.564517 5.031211 6.130399 4.701239 3.713346 47 H 8.288513 8.713011 10.405927 8.628104 6.867540 48 H 7.040400 7.345946 8.495966 7.042679 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623592 6.791230 0.000000 19 C 1.383666 2.782515 7.985283 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491731 4.159069 6.818450 4.215534 4.791836 22 C 6.646806 7.273685 1.367406 8.001202 8.542297 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890920 7.762433 1.475678 9.245010 9.135359 25 C 4.666034 4.190026 7.299455 5.280016 4.851714 26 C 9.115352 9.127095 2.510761 10.481145 10.494477 27 C 8.058941 7.517307 2.482092 9.366387 8.896017 28 C 10.301888 10.113299 3.780892 11.660636 11.493865 29 C 9.375996 8.681281 3.761775 10.665403 10.048618 30 C 10.420925 9.916491 4.270237 11.746664 11.294457 31 C 11.767723 11.135090 5.705981 13.078528 12.502729 32 H 2.754504 3.835488 4.311137 3.979369 4.804536 33 H 4.136650 4.474071 3.596626 5.461207 5.726622 34 H 2.925431 4.168175 4.666884 4.207791 5.167323 35 H 4.583801 3.832172 4.100555 5.607190 4.993642 36 H 3.406218 2.990237 5.353783 4.191199 3.845343 37 H 4.579308 4.618844 4.323567 5.545382 5.575173 38 H 3.999832 2.888776 4.900287 5.050723 4.202144 39 H 3.348938 1.083056 6.579388 3.865515 2.147202 40 H 2.151803 3.864852 8.640569 1.082387 3.408843 41 H 3.838072 2.163535 8.897326 3.398482 1.083084 42 H 3.389122 4.640216 7.065951 4.039920 5.153737 43 H 7.562946 8.310613 2.211318 8.906870 9.566122 44 H 5.551194 4.730309 8.029468 6.047692 5.283377 45 H 9.256008 9.530184 2.741043 10.622087 10.870134 46 H 7.278566 6.543907 2.668202 8.543992 7.914398 47 H 11.243206 11.149541 4.656573 12.609552 12.527828 48 H 9.700020 8.750817 4.629251 10.935669 10.086045 21 22 23 24 25 21 C 0.000000 22 C 6.867626 0.000000 23 C 4.793882 8.835909 0.000000 24 C 7.817064 2.539588 9.776610 0.000000 25 C 2.088616 7.704311 5.338463 7.997344 0.000000 26 C 8.939034 3.035942 11.084371 1.399933 9.195492 27 C 7.884321 3.763268 9.710480 1.399827 7.702768 28 C 9.965393 4.416116 12.180647 2.421252 10.009260 29 C 9.027920 4.946905 10.939486 2.420815 8.652400 30 C 10.007052 5.211784 12.117222 2.794779 9.764431 31 C 11.236857 6.623737 13.388199 4.230547 10.841804 32 H 4.831078 4.224016 4.836647 5.693118 5.969592 33 H 3.243413 3.829512 6.113357 4.585579 3.882361 34 H 2.647158 4.489184 5.156186 5.921558 4.135071 35 H 6.336571 4.874084 5.750325 4.904303 6.507978 36 H 6.022240 5.793398 4.349330 6.405493 6.493223 37 H 6.910310 4.662599 5.961429 5.391928 7.551024 38 H 3.710280 5.646798 5.099113 5.568627 3.194225 39 H 4.615823 7.252673 3.371002 7.380099 4.214241 40 H 4.697721 8.506264 2.160709 9.964722 6.002135 41 H 5.603634 9.413099 2.143075 9.806590 5.336350 42 H 1.080393 6.910545 4.872133 8.184763 3.148067 43 H 7.604687 1.079786 9.805193 2.944073 8.506711 44 H 3.132450 8.545015 5.901573 8.591573 1.080254 45 H 9.156246 2.749307 11.340013 2.161332 9.637469 46 H 7.197647 4.021164 8.793292 2.144979 6.899009 47 H 10.865084 5.081480 13.177753 3.404590 10.970365 48 H 9.296445 5.885193 11.079633 3.404221 8.682650 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807070 6.140808 8.074817 7.519130 8.387941 33 H 5.726525 4.789541 6.796265 6.025034 6.925669 34 H 6.987027 6.324534 8.191643 7.632533 8.477433 35 H 6.201681 4.737551 7.149387 5.917435 7.029263 36 H 7.666844 6.402984 8.731512 7.639931 8.721930 37 H 6.497190 5.641529 7.608453 6.888010 7.781177 38 H 6.926358 5.151288 7.762814 6.223348 7.459314 39 H 8.772865 6.957401 9.651406 8.028814 9.322655 40 H 11.143031 10.193601 12.371256 11.519817 12.545823 41 H 11.188280 9.440387 12.115175 10.514597 11.810770 42 H 9.238927 8.418584 10.348282 9.620600 10.523048 43 H 2.934100 4.300157 4.263568 5.301770 5.288122 44 H 9.792687 8.146979 10.498781 8.976931 10.127251 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238727 3.322199 0.000000 34 H 9.841036 2.599018 1.779351 0.000000 35 H 8.278141 3.058740 4.261124 4.720134 0.000000 36 H 10.008265 2.496806 4.737954 4.537813 1.776506 37 H 9.099692 2.478572 4.893225 4.857086 1.774729 38 H 8.624287 4.034606 2.557301 3.475647 3.466688 39 H 10.472432 4.285711 4.507765 4.622786 3.501470 40 H 13.904337 4.514570 6.141128 4.681952 6.487676 41 H 12.955632 5.777863 6.575293 6.168817 5.545172 42 H 11.801599 4.751527 3.639216 2.544057 6.733969 43 H 6.629018 5.160646 4.661191 5.263406 5.932404 44 H 11.108861 6.907177 4.771606 5.186597 7.116732 45 H 4.584773 6.835416 5.987025 7.042478 6.638821 46 H 4.601056 5.573723 4.243889 5.789896 3.927069 47 H 2.673484 8.952187 7.713089 9.051054 8.152380 48 H 2.675298 8.048728 6.475265 8.136757 6.159154 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969471 4.807584 0.000000 39 H 3.114197 4.662197 2.413477 0.000000 40 H 5.007790 6.207904 6.026124 4.947820 0.000000 41 H 4.500208 6.268642 4.752599 2.497632 4.296163 42 H 6.248648 7.041130 4.525504 5.267125 4.289655 43 H 6.833329 5.630706 6.634493 8.310793 9.344205 44 H 7.180131 8.307858 3.719393 4.592601 6.800070 45 H 7.953042 6.665675 7.481928 9.286302 11.196335 46 H 5.601875 5.076290 4.192815 5.928578 9.423360 47 H 9.703360 8.498803 8.809624 10.713111 13.283114 48 H 7.904885 7.330864 6.277389 7.993170 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055487 0.000000 43 H 10.456073 7.579719 0.000000 44 H 5.570309 4.163439 9.350215 0.000000 45 H 11.633134 9.333825 2.299883 10.316101 0.000000 46 H 8.415270 7.800394 4.763196 7.314289 4.292755 47 H 13.169171 11.201697 4.722880 11.469491 2.457480 48 H 10.449403 9.982994 6.317873 8.883992 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833011 0.0629030 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407919986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986209912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2902 1144. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000027 -0.000001898 -0.000001264 2 9 0.000000050 -0.000001224 -0.000000517 3 9 -0.000000064 0.000000974 -0.000000204 4 8 0.000000004 0.000000823 0.000000206 5 7 -0.000000016 -0.000000697 0.000001538 6 7 0.000000191 -0.000000120 -0.000000673 7 7 -0.000000076 0.000000011 0.000001748 8 7 0.000000270 -0.000000197 0.000002918 9 7 -0.000000091 0.000001266 0.000000391 10 6 0.000000047 0.000000072 0.000000116 11 6 -0.000000094 -0.000000117 -0.000000922 12 6 0.000000078 -0.000000703 0.000000620 13 6 -0.000000067 0.000000305 -0.000000252 14 6 0.000000009 0.000000483 -0.000001859 15 6 0.000000059 -0.000000712 -0.000000868 16 6 -0.000000064 -0.000000450 -0.000000028 17 6 -0.000000160 0.000001221 0.000000009 18 6 -0.000000103 -0.000000753 -0.000000896 19 6 0.000000104 -0.000000134 -0.000000321 20 6 -0.000000144 0.000001450 0.000000057 21 6 0.000000176 -0.000000810 0.000002031 22 6 0.000000263 -0.000001720 -0.000000941 23 6 -0.000000008 0.000000786 -0.000000301 24 6 0.000000017 -0.000000395 -0.000000535 25 6 -0.000000343 0.000000193 0.000003029 26 6 0.000000137 -0.000000818 -0.000000668 27 6 -0.000000055 0.000000513 -0.000000303 28 6 -0.000000058 -0.000000589 -0.000000132 29 6 -0.000000228 0.000000910 0.000000082 30 6 -0.000000044 0.000000547 -0.000000190 31 6 0.000000038 0.000000811 0.000000063 32 1 0.000000121 -0.000000740 -0.000001291 33 1 0.000000057 -0.000000781 0.000000883 34 1 0.000000067 -0.000001427 0.000000447 35 1 -0.000000064 0.000001175 -0.000001455 36 1 -0.000000019 0.000000937 -0.000001735 37 1 -0.000000051 0.000000404 -0.000002375 38 1 -0.000000123 0.000000973 0.000000995 39 1 -0.000000072 0.000001739 0.000000238 40 1 0.000000037 -0.000000724 -0.000000481 41 1 -0.000000167 0.000002157 0.000000099 42 1 0.000000117 -0.000001478 0.000001778 43 1 0.000000176 -0.000002270 -0.000001030 44 1 -0.000000046 0.000000774 0.000003298 45 1 0.000000122 -0.000001531 -0.000001030 46 1 0.000000006 0.000000905 -0.000000015 47 1 0.000000105 -0.000000815 -0.000000573 48 1 -0.000000116 0.000001674 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000160 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 19 97 DE= 3.46D-11 DEPred=-2.77D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00132 0.00262 0.00337 0.00471 0.00676 Eigenvalues --- 0.00893 0.01042 0.01216 0.01510 0.01632 Eigenvalues --- 0.01742 0.01861 0.02033 0.02098 0.02111 Eigenvalues --- 0.02151 0.02164 0.02183 0.02204 0.02209 Eigenvalues --- 0.02211 0.02225 0.02249 0.02270 0.02282 Eigenvalues --- 0.02286 0.02325 0.02342 0.02418 0.02508 Eigenvalues --- 0.02589 0.02846 0.03328 0.03657 0.03887 Eigenvalues --- 0.05013 0.05161 0.05372 0.05569 0.05633 Eigenvalues --- 0.05702 0.05850 0.06401 0.06436 0.07466 Eigenvalues --- 0.08147 0.08293 0.08526 0.09457 0.12267 Eigenvalues --- 0.14065 0.14917 0.15147 0.15925 0.15991 Eigenvalues --- 0.15999 0.16000 0.16004 0.16018 0.16025 Eigenvalues --- 0.16028 0.16114 0.16144 0.16409 0.17125 Eigenvalues --- 0.18105 0.19271 0.20854 0.21949 0.22269 Eigenvalues --- 0.22771 0.22884 0.23267 0.23972 0.24181 Eigenvalues --- 0.24276 0.24544 0.24782 0.24994 0.25152 Eigenvalues --- 0.25372 0.25874 0.26033 0.27145 0.27901 Eigenvalues --- 0.28784 0.29931 0.30809 0.31382 0.31899 Eigenvalues --- 0.32578 0.33195 0.33560 0.34299 0.34524 Eigenvalues --- 0.34597 0.34728 0.34854 0.34990 0.35095 Eigenvalues --- 0.35478 0.35498 0.35554 0.35664 0.35685 Eigenvalues --- 0.35778 0.35859 0.35962 0.36122 0.36478 Eigenvalues --- 0.37534 0.40329 0.41588 0.42123 0.42661 Eigenvalues --- 0.43054 0.43630 0.44549 0.45894 0.46684 Eigenvalues --- 0.46735 0.47059 0.47406 0.47808 0.47869 Eigenvalues --- 0.48047 0.49256 0.50052 0.51401 0.51944 Eigenvalues --- 0.52788 0.53437 0.54810 0.56199 0.61116 Eigenvalues --- 0.63481 0.65445 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.22022260D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20388 0.37606 0.42006 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 -0.00000 0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 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0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.150434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716842 2.594904 2 9 0 -3.549018 -0.961880 1.776661 3 9 0 -6.994103 -0.947371 -1.385880 4 8 0 -0.814746 0.224939 -1.275966 5 7 0 -2.101915 2.015409 0.698690 6 7 0 1.550930 -1.060912 0.252296 7 7 0 -1.836207 2.723547 -0.423176 8 7 0 -3.642125 3.569119 0.631590 9 7 0 8.616256 1.014726 -1.665559 10 6 0 -1.510494 -0.227551 -0.142379 11 6 0 -0.881035 -1.589876 0.279227 12 6 0 -1.350837 0.812445 0.994253 13 6 0 -2.997670 -0.432030 -0.467443 14 6 0 -0.814493 -2.562918 -0.902279 15 6 0 0.484315 -1.420821 0.894340 16 6 0 -3.942820 -0.785181 0.493552 17 6 0 -3.470367 -0.263537 -1.768787 18 6 0 2.651579 -0.990962 1.079627 19 6 0 -5.287139 -0.963911 0.218976 20 6 0 -4.810630 -0.433418 -2.097507 21 6 0 -3.185573 2.525978 1.302936 22 6 0 2.407053 -1.309658 2.386699 23 6 0 -5.697937 -0.780537 -1.092155 24 6 0 3.945301 -0.575423 0.504096 25 6 0 -2.786478 3.642794 -0.416296 26 6 0 5.143798 -0.717390 1.213506 27 6 0 3.978005 -0.023355 -0.781854 28 6 0 6.346657 -0.308229 0.660800 29 6 0 5.176108 0.387223 -1.344896 30 6 0 6.366448 0.247964 -0.623234 31 6 0 7.610799 0.671954 -1.200518 32 1 0 -1.537706 -2.008197 1.047584 33 1 0 -0.294341 1.072329 1.085268 34 1 0 -1.710228 0.424361 1.946367 35 1 0 -0.148925 -2.172574 -1.672738 36 1 0 -1.807662 -2.710412 -1.333186 37 1 0 -0.435136 -3.531214 -0.567368 38 1 0 -0.997093 1.175223 -1.371429 39 1 0 -2.754321 0.001189 -2.537039 40 1 0 -5.985200 -1.234276 1.000754 41 1 0 -5.166136 -0.300266 -3.111882 42 1 0 -3.593528 2.113608 2.214404 43 1 0 3.090661 -1.315263 3.222513 44 1 0 -2.856924 4.391238 -1.192065 45 1 0 5.146242 -1.162969 2.202298 46 1 0 3.049896 0.079762 -1.331638 47 1 0 7.271357 -0.422614 1.214894 48 1 0 5.194718 0.816597 -2.340189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605395 4.266534 6.290536 0.000000 5 N 5.066720 3.481434 6.087447 2.960043 0.000000 6 N 2.560455 5.323812 8.701386 3.096033 4.796488 7 N 5.960373 4.621188 6.403619 2.830844 1.353013 8 N 7.148890 4.674378 5.975335 4.776650 2.188781 9 N 9.351760 12.796474 15.735672 9.472030 11.021353 10 C 3.851074 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368281 2.390936 3.829436 12 C 3.658197 2.931278 6.372475 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924392 4.149418 6.405579 2.812790 5.018130 15 C 1.746809 4.154142 7.832644 3.017667 4.305176 16 C 5.227568 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239720 9.955893 4.363787 5.637294 19 C 6.533476 2.333978 2.342982 4.863180 4.387725 20 C 7.389971 4.108542 2.353320 4.132246 4.599197 21 C 5.931041 3.538596 5.813673 4.191222 1.341681 22 C 1.716823 5.997322 10.136338 5.113716 5.851174 23 C 7.488400 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611412 11.107697 5.144633 6.581725 25 C 7.093357 5.156894 6.301891 4.038378 2.088110 26 C 4.710919 8.714469 12.415247 6.526079 7.761030 27 C 4.967475 8.005180 11.027503 4.824548 6.581337 28 C 6.084588 9.979820 13.511969 7.437811 8.762369 29 C 6.286456 9.364402 12.243238 5.993449 7.732843 30 C 6.762837 10.273252 13.435580 7.210835 8.751258 31 C 8.194578 11.665099 14.695569 8.437732 9.987426 32 H 2.779036 2.381534 6.067897 3.302795 4.077924 33 H 3.339739 3.899866 7.421090 2.562092 2.075130 34 H 3.327042 2.309029 6.395691 3.350386 2.059503 35 H 4.385499 4.992471 6.959876 2.519685 5.193943 36 H 4.792731 3.969991 5.478163 3.099264 5.152523 37 H 3.834295 4.668212 7.096919 3.841210 5.928413 38 H 5.211149 4.581485 6.361584 0.972319 2.492376 39 H 6.448612 4.490774 4.494517 2.324289 3.866867 40 H 6.940286 2.571228 2.606957 5.834925 5.072632 41 H 8.342753 5.191402 2.596015 4.751949 5.410385 42 H 5.805430 3.106804 5.821989 4.844728 2.128836 43 H 2.454236 6.804463 11.093922 6.153108 6.665276 44 H 8.042139 6.160212 6.756817 4.640644 3.128827 45 H 4.446119 8.707993 12.661338 7.039743 8.055973 46 H 4.891282 7.368325 10.096528 3.867769 5.866014 47 H 6.788082 10.848360 14.510092 8.485799 9.698900 48 H 7.106959 9.826716 12.352718 6.131581 7.994547 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967702 2.255851 0.000000 9 N 7.609551 10.663845 12.730661 0.000000 10 C 3.197277 2.982267 4.422395 10.315736 0.000000 11 C 2.488972 4.473404 5.861997 10.038162 1.558814 12 C 3.532735 2.428374 3.602884 10.317871 1.548875 13 C 4.647933 3.362830 4.199094 11.764857 1.535959 14 C 3.030560 5.405567 6.924603 10.115393 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545180 16 C 5.505953 4.193970 4.366852 12.869803 2.575183 17 C 5.471198 3.661123 4.525546 12.154467 2.547077 18 C 1.378694 6.016329 7.784971 6.865581 4.404423 19 C 6.838839 5.091036 4.839905 14.169364 3.864693 20 C 6.810637 4.649410 4.983340 13.511661 3.841329 21 C 6.033580 2.199837 1.321850 12.262912 3.532244 22 C 2.313115 6.493643 7.967146 7.770313 4.786895 23 C 7.377820 5.257290 5.110495 14.437724 4.329266 24 C 2.456036 6.720780 8.646533 5.390157 5.504966 25 C 6.433115 1.322148 1.354853 11.768167 4.084451 26 C 3.735055 7.952311 9.793122 4.831895 6.808669 27 C 2.834904 6.440434 8.542252 4.834452 5.529399 28 C 4.871592 8.793518 10.714964 3.509022 7.898509 29 C 4.217823 7.448527 9.580825 3.511581 6.821631 30 C 5.066451 8.570420 10.619614 2.595381 7.905920 31 C 6.468037 9.698413 11.763438 1.159612 9.226416 32 H 3.327087 4.964035 5.975624 10.936278 2.141834 33 H 2.941018 2.716483 4.200886 9.325723 2.162367 34 H 3.963719 3.304068 3.917955 10.955858 2.197212 35 H 2.798403 5.327320 7.104887 9.326700 2.824710 36 H 4.063833 5.509705 6.830674 11.074529 2.769644 37 H 3.273943 6.411383 7.882702 10.188194 3.500171 38 H 3.758883 2.000151 4.091335 9.619187 1.934404 39 H 5.238667 3.566873 4.853713 11.448876 2.708104 40 H 7.575190 5.908137 5.357133 15.012320 4.726863 41 H 7.550845 5.240326 5.595385 13.920323 4.710303 42 H 6.355540 3.227543 2.150854 12.858479 3.921031 43 H 3.355244 7.340100 8.712088 7.736556 5.803124 44 H 7.158302 2.101011 2.148986 11.969080 4.924219 45 H 4.091355 8.411463 10.104216 5.634152 7.119315 46 H 2.461073 5.629291 7.798271 5.654204 4.722917 47 H 5.835864 9.773911 11.635217 3.488798 8.888260 48 H 4.850072 7.532948 9.720990 3.493037 7.133056 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892273 3.867348 2.493818 0.000000 16 C 3.173010 3.085690 1.393390 3.859419 4.490456 17 C 3.557833 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390774 5.883863 4.290997 2.217237 19 C 4.450755 4.387593 2.448620 4.880430 5.828771 20 C 4.735819 4.804303 2.438019 4.683209 6.161377 21 C 4.826917 2.529375 3.452443 6.031737 5.404836 22 C 3.915544 4.534751 6.174738 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202015 6.525057 24 C 4.936922 5.496864 7.012082 5.346369 3.584050 25 C 5.612068 3.472980 4.080615 6.529607 6.168959 26 C 6.158955 6.675983 8.318084 6.586635 4.723078 27 C 5.214418 5.678880 6.994706 5.425119 4.119273 28 C 7.350357 7.785790 9.413008 7.668697 5.971554 29 C 6.575385 6.946470 8.261462 6.692275 5.504192 30 C 7.531143 7.905150 9.390068 7.716531 6.299791 31 C 8.911608 9.227550 10.690921 9.029889 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618884 34 H 2.743003 1.089171 2.866599 4.223856 3.054091 35 H 2.164646 4.179447 3.549307 1.090393 2.748822 36 H 2.171201 4.246902 2.712315 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726855 38 H 3.222407 2.419337 2.720801 3.771888 3.750696 39 H 3.737920 3.885605 2.128409 3.606940 4.928006 40 H 5.167161 5.066204 3.424111 5.667718 6.473079 41 H 5.614696 5.714453 3.422377 5.379474 7.016628 42 H 4.981799 2.865564 3.745348 6.269501 5.555498 43 H 4.951032 5.405478 7.173817 5.815564 3.496365 44 H 6.468583 4.456012 4.879427 7.253674 7.021182 45 H 6.341018 6.897367 8.601458 6.865028 4.848794 46 H 4.564515 5.031207 6.130401 4.701235 3.713346 47 H 8.288515 8.712996 10.405925 8.628111 6.867541 48 H 7.040399 7.345938 8.495967 7.042678 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791232 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491748 4.159085 6.818436 4.215552 4.791853 22 C 6.646801 7.273685 1.367406 8.001197 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890916 7.762435 1.475678 9.245008 9.135362 25 C 4.666039 4.190032 7.299448 5.280021 4.851719 26 C 9.115347 9.127097 2.510761 10.481141 10.494479 27 C 8.058939 7.517311 2.482092 9.366387 8.896022 28 C 10.301883 10.113301 3.780892 11.660633 11.493868 29 C 9.375994 8.681285 3.761775 10.665403 10.048623 30 C 10.420922 9.916495 4.270238 11.746662 11.294461 31 C 11.767719 11.135094 5.705981 13.078526 12.502733 32 H 2.754504 3.835487 4.311137 3.979368 4.804535 33 H 4.136649 4.474071 3.596616 5.461206 5.726622 34 H 2.925428 4.168173 4.666876 4.207787 5.167320 35 H 4.583810 3.832183 4.100554 5.607200 4.993655 36 H 3.406227 2.990240 5.353783 4.191209 3.845349 37 H 4.579311 4.618846 4.323573 5.545386 5.575178 38 H 3.999830 2.888773 4.900289 5.050721 4.202141 39 H 3.348938 1.083057 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389147 4.640238 7.065934 4.039948 5.153762 43 H 7.562941 8.310614 2.211318 8.906864 9.566121 44 H 5.551197 4.730312 8.029462 6.047695 5.283380 45 H 9.256002 9.530186 2.741044 10.622082 10.870136 46 H 7.278566 6.543912 2.668203 8.543993 7.914404 47 H 11.243201 11.149543 4.656573 12.609548 12.527831 48 H 9.700019 8.750822 4.629251 10.935669 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867613 0.000000 23 C 4.793900 8.835907 0.000000 24 C 7.817046 2.539588 9.776611 0.000000 25 C 2.088616 7.704306 5.338468 7.997333 0.000000 26 C 8.939008 3.035941 11.084371 1.399933 9.195474 27 C 7.884307 3.763269 9.710482 1.399827 7.702760 28 C 9.965364 4.416115 12.180647 2.421252 10.009240 29 C 9.027901 4.946906 10.939488 2.420815 8.652388 30 C 10.007027 5.211784 12.117223 2.794779 9.764413 31 C 11.236829 6.623737 13.388201 4.230547 10.841783 32 H 4.831088 4.224016 4.836646 5.693118 5.969596 33 H 3.243408 3.829506 6.113356 4.585566 3.882362 34 H 2.647157 4.489177 5.156182 5.921548 4.135070 35 H 6.336581 4.874083 5.750337 4.904303 6.507983 36 H 6.022255 5.793399 4.349340 6.405494 6.493227 37 H 6.910319 4.662603 5.961434 5.391935 7.551028 38 H 3.710285 5.646801 5.099110 5.568627 3.194227 39 H 4.615837 7.252675 3.371002 7.380103 4.214247 40 H 4.697737 8.506259 2.160709 9.964718 6.002139 41 H 5.603651 9.413101 2.143075 9.806595 5.336355 42 H 1.080393 6.910528 4.872160 8.184741 3.148067 43 H 7.604671 1.079786 9.805190 2.944073 8.506705 44 H 3.132450 8.545011 5.901576 8.591563 1.080254 45 H 9.156217 2.749305 11.340012 2.161333 9.637449 46 H 7.197641 4.021165 8.793296 2.144979 6.899008 47 H 10.865051 5.081479 13.177753 3.404590 10.970341 48 H 9.296431 5.885194 11.079637 3.404221 8.682640 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140807 8.074818 7.519129 8.387941 33 H 5.726508 4.789531 6.796247 6.025022 6.925653 34 H 6.987013 6.324526 8.191628 7.632524 8.477421 35 H 6.201684 4.737549 7.149390 5.917434 7.029264 36 H 7.666849 6.402982 8.731516 7.639929 8.721932 37 H 6.497201 5.641533 7.608466 6.888016 7.781186 38 H 6.926356 5.151289 7.762812 6.223348 7.459312 39 H 8.772869 6.957406 9.651411 8.028820 9.322660 40 H 11.143026 10.193600 12.371250 11.519815 12.545820 41 H 11.188285 9.440393 12.115181 10.514604 11.810776 42 H 9.238897 8.418568 10.348249 9.620579 10.523020 43 H 2.934098 4.300158 4.263567 5.301771 5.288122 44 H 9.792671 8.146972 10.498762 8.976920 10.127235 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238711 3.322201 0.000000 34 H 9.841023 2.599021 1.779351 0.000000 35 H 8.278143 3.058740 4.261120 4.720134 0.000000 36 H 10.008267 2.496807 4.737952 4.537814 1.776506 37 H 9.099702 2.478570 4.893223 4.857087 1.774729 38 H 8.624285 4.034606 2.557304 3.475647 3.466687 39 H 10.472437 4.285710 4.507766 4.622784 3.501479 40 H 13.904334 4.514570 6.141127 4.681949 6.487686 41 H 12.955640 5.777862 6.575293 6.168814 5.545186 42 H 11.801568 4.751542 3.639209 2.544056 6.733983 43 H 6.629018 5.160645 4.661186 5.263400 5.932402 44 H 11.108841 6.907180 4.771607 5.186597 7.116737 45 H 4.584773 6.835418 5.987007 7.042464 6.638825 46 H 4.601056 5.573721 4.243884 5.789892 3.927063 47 H 2.673484 8.952188 7.713070 9.051038 8.152385 48 H 2.675298 8.048727 6.475255 8.136749 6.159152 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807583 0.000000 39 H 3.114194 4.662198 2.413474 0.000000 40 H 5.007802 6.207909 6.026122 4.947820 0.000000 41 H 4.500213 6.268647 4.752596 2.497633 4.296163 42 H 6.248671 7.041144 4.525510 5.267143 4.289682 43 H 6.833330 5.630709 6.634497 8.310795 9.344198 44 H 7.180133 8.307860 3.719395 4.592604 6.800072 45 H 7.953049 6.665689 7.481926 9.286306 11.196329 46 H 5.601869 5.076289 4.192820 5.928584 9.423360 47 H 9.703366 8.498817 8.809621 10.713116 13.283108 48 H 7.904882 7.330867 6.277390 7.993176 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055511 0.000000 43 H 10.456074 7.579698 0.000000 44 H 5.570311 4.163439 9.350210 0.000000 45 H 11.633138 9.333792 2.299879 10.316083 0.000000 46 H 8.415276 7.800387 4.763198 7.314289 4.292755 47 H 13.169177 11.201659 4.722878 11.469468 2.457480 48 H 10.449411 9.982977 6.317875 8.883984 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407283928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985574254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1510 416. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000001848 -0.000001223 2 9 0.000000085 -0.000001273 -0.000000463 3 9 -0.000000106 0.000000945 -0.000000250 4 8 -0.000000066 0.000000910 0.000000249 5 7 -0.000000017 -0.000000501 0.000001605 6 7 0.000000058 -0.000000162 -0.000000790 7 7 0.000000009 0.000000220 0.000002168 8 7 -0.000000039 -0.000000428 0.000002806 9 7 -0.000000067 0.000001198 0.000000343 10 6 -0.000000061 0.000000076 0.000000028 11 6 -0.000000007 -0.000000197 -0.000000988 12 6 0.000000016 -0.000000659 0.000000694 13 6 -0.000000083 0.000000282 -0.000000108 14 6 -0.000000040 0.000000597 -0.000001721 15 6 -0.000000023 -0.000000694 -0.000000897 16 6 0.000000062 -0.000000371 -0.000000330 17 6 -0.000000043 0.000001220 0.000000134 18 6 0.000000090 -0.000000782 -0.000000718 19 6 0.000000064 -0.000000181 -0.000000307 20 6 -0.000000101 0.000001461 -0.000000013 21 6 0.000000195 -0.000001036 0.000001997 22 6 0.000000133 -0.000001699 -0.000000985 23 6 -0.000000035 0.000000739 -0.000000175 24 6 0.000000008 -0.000000367 -0.000000554 25 6 -0.000000044 0.000000263 0.000002748 26 6 0.000000084 -0.000000853 -0.000000683 27 6 -0.000000021 0.000000547 -0.000000185 28 6 0.000000045 -0.000000472 -0.000000454 29 6 -0.000000075 0.000000944 0.000000086 30 6 -0.000000023 0.000000458 -0.000000097 31 6 -0.000000116 0.000000827 0.000000178 32 1 0.000000085 -0.000000750 -0.000001288 33 1 0.000000043 -0.000000787 0.000000848 34 1 0.000000114 -0.000001393 0.000000435 35 1 -0.000000077 0.000001162 -0.000001462 36 1 -0.000000042 0.000000927 -0.000001748 37 1 -0.000000024 0.000000384 -0.000002401 38 1 -0.000000062 0.000000936 0.000000952 39 1 -0.000000131 0.000001771 0.000000213 40 1 0.000000045 -0.000000741 -0.000000498 41 1 -0.000000168 0.000002170 0.000000100 42 1 0.000000102 -0.000001566 0.000001735 43 1 0.000000164 -0.000002286 -0.000001028 44 1 -0.000000072 0.000000831 0.000003306 45 1 0.000000118 -0.000001559 -0.000001014 46 1 -0.000000055 0.000000938 -0.000000028 47 1 0.000000059 -0.000000858 -0.000000596 48 1 -0.000000126 0.000001656 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000017 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 19 98 DE= -1.50D-11 DEPred=-4.15D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00171 0.00280 0.00322 0.00421 0.00603 Eigenvalues --- 0.00745 0.01039 0.01246 0.01507 0.01628 Eigenvalues --- 0.01803 0.01856 0.02038 0.02095 0.02104 Eigenvalues --- 0.02151 0.02165 0.02182 0.02204 0.02211 Eigenvalues --- 0.02215 0.02227 0.02247 0.02268 0.02275 Eigenvalues --- 0.02287 0.02299 0.02334 0.02436 0.02509 Eigenvalues --- 0.02580 0.02886 0.03202 0.03660 0.03881 Eigenvalues --- 0.04938 0.05156 0.05299 0.05587 0.05632 Eigenvalues --- 0.05704 0.05885 0.06411 0.06498 0.06989 Eigenvalues --- 0.08158 0.08166 0.08439 0.09430 0.12441 Eigenvalues --- 0.14025 0.14538 0.15150 0.15960 0.15997 Eigenvalues --- 0.15999 0.16003 0.16004 0.16016 0.16028 Eigenvalues --- 0.16062 0.16143 0.16187 0.16369 0.17143 Eigenvalues --- 0.18186 0.19205 0.20742 0.21876 0.22152 Eigenvalues --- 0.22769 0.22844 0.23092 0.23973 0.24164 Eigenvalues --- 0.24272 0.24576 0.24737 0.24995 0.25082 Eigenvalues --- 0.25280 0.25813 0.25944 0.27014 0.27774 Eigenvalues --- 0.28470 0.29530 0.30687 0.31426 0.31932 Eigenvalues --- 0.32475 0.33048 0.33610 0.34195 0.34525 Eigenvalues --- 0.34581 0.34712 0.34849 0.34979 0.35115 Eigenvalues --- 0.35473 0.35499 0.35545 0.35663 0.35675 Eigenvalues --- 0.35780 0.35846 0.35974 0.36121 0.36487 Eigenvalues --- 0.37021 0.40445 0.41588 0.42153 0.42664 Eigenvalues --- 0.43156 0.43693 0.44474 0.45729 0.46635 Eigenvalues --- 0.46754 0.47035 0.47509 0.47799 0.47856 Eigenvalues --- 0.48020 0.49141 0.49941 0.51584 0.52002 Eigenvalues --- 0.52864 0.53444 0.54913 0.56001 0.61027 Eigenvalues --- 0.63358 0.65397 1.28614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.47361713D-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= 1.70513636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 0.00000 0.00000 -0.00000 -0.00000 -2.83085 D6 -0.74549 0.00000 0.00000 -0.00000 -0.00000 -0.74549 D7 1.36991 0.00000 0.00000 -0.00000 -0.00000 1.36991 D8 3.03581 -0.00000 0.00000 -0.00000 -0.00000 3.03581 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03238 0.00000 0.00000 0.00000 0.00000 -1.03238 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1.20920 D48 -3.05982 0.00000 0.00000 -0.00000 -0.00000 -3.05982 D49 0.07817 -0.00000 0.00000 -0.00000 -0.00000 0.07817 D50 1.16152 0.00000 0.00000 -0.00000 -0.00000 1.16152 D51 -1.98367 0.00000 0.00000 -0.00000 -0.00000 -1.98367 D52 -0.95684 -0.00000 0.00000 -0.00000 -0.00000 -0.95684 D53 2.18115 -0.00000 0.00000 -0.00000 -0.00000 2.18115 D54 1.11782 0.00000 0.00000 0.00000 0.00000 1.11782 D55 -0.98361 0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07332 0.00000 0.00000 0.00000 0.00000 -3.07331 D57 -1.06847 -0.00000 0.00000 0.00000 0.00000 -1.06847 D58 3.11329 -0.00000 0.00000 0.00000 0.00000 3.11329 D59 1.02359 -0.00000 0.00000 0.00000 0.00000 1.02359 D60 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12315 D61 1.05861 0.00000 0.00000 0.00000 0.00000 1.05861 D62 -1.03110 0.00000 0.00000 0.00000 0.00000 -1.03110 D63 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 D64 -1.21814 0.00000 0.00000 0.00000 0.00000 -1.21814 D65 -2.17668 0.00000 0.00000 0.00000 0.00000 -2.17668 D66 0.95943 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0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12286 0.00000 0.00000 -0.00000 -0.00000 -3.12286 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93235 -0.00000 0.00000 -0.00001 -0.00001 -2.93236 D90 0.21106 -0.00000 0.00000 -0.00001 -0.00001 0.21105 D91 0.22477 -0.00000 0.00000 -0.00001 -0.00001 0.22476 D92 -2.91501 0.00000 0.00000 -0.00001 -0.00001 -2.91502 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02599 0.00000 0.00000 -0.00000 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-0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 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=-4.152493D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716849 2.594902 2 9 0 -3.549016 -0.961881 1.776661 3 9 0 -6.994106 -0.947366 -1.385875 4 8 0 -0.814747 0.224936 -1.275968 5 7 0 -2.101912 2.015408 0.698688 6 7 0 1.550930 -1.060913 0.252295 7 7 0 -1.836205 2.723545 -0.423178 8 7 0 -3.642121 3.569119 0.631590 9 7 0 8.616254 1.014734 -1.665555 10 6 0 -1.510494 -0.227553 -0.142380 11 6 0 -0.881035 -1.589878 0.279225 12 6 0 -1.350835 0.812443 0.994251 13 6 0 -2.997670 -0.432031 -0.467443 14 6 0 -0.814494 -2.562920 -0.902281 15 6 0 0.484315 -1.420824 0.894339 16 6 0 -3.942819 -0.785181 0.493553 17 6 0 -3.470369 -0.263536 -1.768787 18 6 0 2.651578 -0.990964 1.079626 19 6 0 -5.287139 -0.963909 0.218979 20 6 0 -4.810633 -0.433416 -2.097505 21 6 0 -3.185568 2.525978 1.302936 22 6 0 2.407052 -1.309663 2.386698 23 6 0 -5.697938 -0.780533 -1.092151 24 6 0 3.945300 -0.575424 0.504096 25 6 0 -2.786475 3.642793 -0.416298 26 6 0 5.143797 -0.717384 1.213509 27 6 0 3.978005 -0.023360 -0.781855 28 6 0 6.346656 -0.308222 0.660804 29 6 0 5.176108 0.387220 -1.344897 30 6 0 6.366447 0.247968 -0.623232 31 6 0 7.610797 0.671960 -1.200515 32 1 0 -1.537707 -2.008199 1.047582 33 1 0 -0.294339 1.072326 1.085265 34 1 0 -1.710225 0.424360 1.946365 35 1 0 -0.148924 -2.172577 -1.672740 36 1 0 -1.807662 -2.710412 -1.333189 37 1 0 -0.435139 -3.531216 -0.567370 38 1 0 -0.997092 1.175221 -1.371431 39 1 0 -2.754324 0.001189 -2.537039 40 1 0 -5.985199 -1.234273 1.000757 41 1 0 -5.166140 -0.300262 -3.111879 42 1 0 -3.593522 2.113610 2.214405 43 1 0 3.090661 -1.315270 3.222512 44 1 0 -2.856921 4.391236 -1.192068 45 1 0 5.146240 -1.162960 2.202302 46 1 0 3.049897 0.079753 -1.331642 47 1 0 7.271355 -0.422602 1.214900 48 1 0 5.194717 0.816591 -2.340191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743277 4.676589 0.000000 4 O 4.605396 4.266534 6.290537 0.000000 5 N 5.066722 3.481434 6.087445 2.960043 0.000000 6 N 2.560455 5.323810 8.701386 3.096033 4.796485 7 N 5.960375 4.621188 6.403617 2.830844 1.353013 8 N 7.148891 4.674379 5.975332 4.776650 2.188781 9 N 9.351760 12.796471 15.735673 9.472029 11.021347 10 C 3.851075 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123270 6.368281 2.390936 3.829435 12 C 3.658198 2.931278 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149418 6.405582 2.812789 5.018130 15 C 1.746808 4.154140 7.832644 3.017668 4.305175 16 C 5.227567 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614425 3.609843 2.744778 3.626940 18 C 2.535818 6.239717 9.955893 4.363788 5.637291 19 C 6.533474 2.333978 2.342982 4.863180 4.387724 20 C 7.389971 4.108542 2.353320 4.132246 4.599196 21 C 5.931042 3.538597 5.813672 4.191222 1.341681 22 C 1.716823 5.997320 10.136337 5.113718 5.851174 23 C 7.488399 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611409 11.107697 5.144633 6.581721 25 C 7.093359 5.156894 6.301888 4.038377 2.088110 26 C 4.710919 8.714466 12.415247 6.526079 7.761024 27 C 4.967476 8.005178 11.027503 4.824548 6.581335 28 C 6.084588 9.979816 13.511969 7.437810 8.762362 29 C 6.286457 9.364400 12.243239 5.993448 7.732840 30 C 6.762837 10.273248 13.435580 7.210835 8.751253 31 C 8.194578 11.665095 14.695569 8.437731 9.987419 32 H 2.779035 2.381534 6.067896 3.302794 4.077924 33 H 3.339741 3.899865 7.421089 2.562092 2.075130 34 H 3.327043 2.309029 6.395690 3.350386 2.059503 35 H 4.385497 4.992472 6.959881 2.519686 5.193943 36 H 4.792731 3.969993 5.478166 3.099262 5.152522 37 H 3.834294 4.668212 7.096921 3.841210 5.928413 38 H 5.211151 4.581485 6.361584 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324290 3.866866 40 H 6.940285 2.571228 2.606956 5.834925 5.072632 41 H 8.342754 5.191402 2.596015 4.751950 5.410383 42 H 5.805431 3.106806 5.821989 4.844728 2.128836 43 H 2.454235 6.804460 11.093922 6.153110 6.665276 44 H 8.042142 6.160212 6.756813 4.640644 3.128827 45 H 4.446119 8.707989 12.661338 7.039743 8.055966 46 H 4.891283 7.368324 10.096529 3.867770 5.866015 47 H 6.788082 10.848356 14.510092 8.485798 9.698892 48 H 7.106960 9.826714 12.352719 6.131581 7.994545 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609551 10.663838 12.730653 0.000000 10 C 3.197276 2.982267 4.422395 10.315734 0.000000 11 C 2.488973 4.473404 5.861997 10.038162 1.558814 12 C 3.532733 2.428374 3.602884 10.317866 1.548875 13 C 4.647933 3.362829 4.199094 11.764856 1.535959 14 C 3.030561 5.405566 6.924603 10.115394 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545181 16 C 5.505952 4.193969 4.366852 12.869800 2.575183 17 C 5.471199 3.661121 4.525544 12.154468 2.547077 18 C 1.378694 6.016328 7.784969 6.865581 4.404423 19 C 6.838838 5.091034 4.839905 14.169363 3.864693 20 C 6.810638 4.649407 4.983338 13.511662 3.841329 21 C 6.033577 2.199837 1.321850 12.262904 3.532244 22 C 2.313115 6.493644 7.967146 7.770313 4.786896 23 C 7.377821 5.257288 5.110493 14.437724 4.329266 24 C 2.456036 6.720777 8.646528 5.390157 5.504965 25 C 6.433113 1.322148 1.354853 11.768159 4.084450 26 C 3.735055 7.952306 9.793114 4.831895 6.808668 27 C 2.834903 6.440433 8.542251 4.834452 5.529398 28 C 4.871592 8.793511 10.714956 3.509022 7.898507 29 C 4.217823 7.448524 9.580821 3.511581 6.821630 30 C 5.066451 8.570415 10.619607 2.595381 7.905918 31 C 6.468037 9.698408 11.763431 1.159612 9.226415 32 H 3.327087 4.964035 5.975624 10.936278 2.141834 33 H 2.941014 2.716483 4.200886 9.325717 2.162367 34 H 3.963716 3.304068 3.917954 10.955852 2.197212 35 H 2.798403 5.327319 7.104888 9.326701 2.824711 36 H 4.063834 5.509703 6.830674 11.074530 2.769644 37 H 3.273945 6.411382 7.882702 10.188198 3.500171 38 H 3.758882 2.000151 4.091334 9.619184 1.934404 39 H 5.238669 3.566871 4.853711 11.448878 2.708104 40 H 7.575189 5.908136 5.357133 15.012318 4.726863 41 H 7.550846 5.240323 5.595382 13.920325 4.710303 42 H 6.355538 3.227542 2.150854 12.858470 3.921031 43 H 3.355244 7.340102 8.712088 7.736557 5.803125 44 H 7.158301 2.101011 2.148986 11.969073 4.924218 45 H 4.091356 8.411457 10.104207 5.634152 7.119314 46 H 2.461072 5.629293 7.798272 5.654204 4.722917 47 H 5.835864 9.773904 11.635207 3.488798 8.888258 48 H 4.850072 7.532947 9.720988 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493818 0.000000 16 C 3.173010 3.085690 1.393390 3.859421 4.490455 17 C 3.557834 3.644795 1.394750 3.618241 4.906228 18 C 3.671335 4.390772 5.883862 4.290997 2.217237 19 C 4.450755 4.387592 2.448620 4.880432 5.828770 20 C 4.735819 4.804302 2.438019 4.683212 6.161377 21 C 4.826917 2.529375 3.452444 6.031738 5.404835 22 C 3.915544 4.534750 6.174738 4.771414 2.436475 23 C 5.073289 5.078184 2.793414 5.202017 6.525057 24 C 4.936922 5.496861 7.012082 5.346370 3.584050 25 C 5.612067 3.472980 4.080614 6.529606 6.168959 26 C 6.158956 6.675978 8.318083 6.586638 4.723078 27 C 5.214417 5.678878 6.994706 5.425118 4.119272 28 C 7.350358 7.785784 9.413006 7.668700 5.971554 29 C 6.575384 6.946467 8.261461 6.692275 5.504191 30 C 7.531143 7.905145 9.390067 7.716532 6.299791 31 C 8.911608 9.227545 10.690920 9.029890 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618884 34 H 2.743003 1.089171 2.866599 4.223856 3.054090 35 H 2.164646 4.179447 3.549309 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720801 3.771888 3.750697 39 H 3.737920 3.885604 2.128408 3.606942 4.928007 40 H 5.167161 5.066204 3.424111 5.667720 6.473078 41 H 5.614697 5.714453 3.422377 5.379476 7.016629 42 H 4.981800 2.865564 3.745349 6.269503 5.555497 43 H 4.951032 5.405478 7.173817 5.815564 3.496365 44 H 6.468582 4.456012 4.879426 7.253673 7.021182 45 H 6.341020 6.897361 8.601457 6.865032 4.848795 46 H 4.564514 5.031207 6.130402 4.701232 3.713345 47 H 8.288516 8.712989 10.405923 8.628115 6.867541 48 H 7.040399 7.345936 8.495967 7.042677 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791233 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491748 4.159084 6.818433 4.215552 4.791852 22 C 6.646800 7.273686 1.367406 8.001196 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890915 7.762436 1.475678 9.245007 9.135363 25 C 4.666038 4.190029 7.299446 5.280019 4.851716 26 C 9.115345 9.127097 2.510761 10.481140 10.494480 27 C 8.058938 7.517312 2.482092 9.366386 8.896023 28 C 10.301881 10.113302 3.780892 11.660631 11.493869 29 C 9.375993 8.681286 3.761775 10.665402 10.048624 30 C 10.420920 9.916495 4.270238 11.746661 11.294462 31 C 11.767717 11.135094 5.705981 13.078524 12.502734 32 H 2.754503 3.835487 4.311137 3.979368 4.804535 33 H 4.136649 4.474070 3.596613 5.461205 5.726621 34 H 2.925428 4.168172 4.666873 4.207787 5.167319 35 H 4.583812 3.832187 4.100554 5.607204 4.993659 36 H 3.406229 2.990241 5.353784 4.191212 3.845351 37 H 4.579311 4.618848 4.323574 5.545387 5.575180 38 H 3.999830 2.888773 4.900289 5.050721 4.202140 39 H 3.348938 1.083057 6.579393 3.865514 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389149 4.640238 7.065931 4.039949 5.153762 43 H 7.562939 8.310614 2.211318 8.906862 9.566122 44 H 5.551197 4.730310 8.029461 6.047693 5.283377 45 H 9.256000 9.530186 2.741044 10.622081 10.870137 46 H 7.278566 6.543913 2.668203 8.543993 7.914405 47 H 11.243198 11.149543 4.656573 12.609546 12.527832 48 H 9.700018 8.750823 4.629251 10.935669 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793899 8.835906 0.000000 24 C 7.817041 2.539588 9.776611 0.000000 25 C 2.088616 7.704306 5.338465 7.997330 0.000000 26 C 8.939000 3.035941 11.084371 1.399933 9.195468 27 C 7.884305 3.763270 9.710482 1.399827 7.702759 28 C 9.965356 4.416115 12.180647 2.421252 10.009233 29 C 9.027898 4.946906 10.939488 2.420815 8.652386 30 C 10.007020 5.211785 12.117223 2.794780 9.764407 31 C 11.236821 6.623737 13.388201 4.230547 10.841776 32 H 4.831089 4.224016 4.836646 5.693118 5.969596 33 H 3.243408 3.829506 6.113356 4.585562 3.882362 34 H 2.647157 4.489176 5.156181 5.921544 4.135070 35 H 6.336582 4.874082 5.750341 4.904303 6.507983 36 H 6.022256 5.793399 4.349343 6.405495 6.493226 37 H 6.910319 4.662603 5.961435 5.391938 7.551027 38 H 3.710285 5.646803 5.099110 5.568627 3.194227 39 H 4.615836 7.252677 3.371002 7.380105 4.214244 40 H 4.697737 8.506257 2.160709 9.964717 6.002138 41 H 5.603650 9.413102 2.143075 9.806596 5.336351 42 H 1.080393 6.910527 4.872161 8.184736 3.148067 43 H 7.604670 1.079786 9.805189 2.944074 8.506706 44 H 3.132450 8.545012 5.901573 8.591560 1.080254 45 H 9.156209 2.749304 11.340012 2.161333 9.637442 46 H 7.197641 4.021166 8.793297 2.144979 6.899010 47 H 10.865041 5.081479 13.177753 3.404590 10.970332 48 H 9.296428 5.885195 11.079637 3.404221 8.682639 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140807 8.074819 7.519129 8.387941 33 H 5.726502 4.789529 6.796241 6.025018 6.925648 34 H 6.987007 6.324524 8.191622 7.632521 8.477416 35 H 6.201686 4.737547 7.149392 5.917432 7.029265 36 H 7.666851 6.402981 8.731519 7.639928 8.721933 37 H 6.497207 5.641533 7.608471 6.888017 7.781190 38 H 6.926355 5.151290 7.762810 6.223347 7.459311 39 H 8.772871 6.957408 9.651412 8.028821 9.322662 40 H 11.143024 10.193599 12.371248 11.519814 12.545818 41 H 11.188287 9.440395 12.115183 10.514606 11.810778 42 H 9.238889 8.418565 10.348240 9.620575 10.523013 43 H 2.934097 4.300159 4.263567 5.301772 5.288122 44 H 9.792665 8.146972 10.498756 8.976918 10.127229 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238705 3.322201 0.000000 34 H 9.841017 2.599022 1.779351 0.000000 35 H 8.278144 3.058740 4.261119 4.720134 0.000000 36 H 10.008267 2.496808 4.737951 4.537815 1.776506 37 H 9.099706 2.478570 4.893223 4.857087 1.774729 38 H 8.624282 4.034606 2.557304 3.475647 3.466688 39 H 10.472438 4.285709 4.507765 4.622784 3.501482 40 H 13.904332 4.514570 6.141126 4.681948 6.487689 41 H 12.955641 5.777862 6.575292 6.168814 5.545191 42 H 11.801559 4.751543 3.639209 2.544056 6.733985 43 H 6.629019 5.160645 4.661187 5.263399 5.932401 44 H 11.108835 6.907180 4.771607 5.186597 7.116736 45 H 4.584772 6.835419 5.987000 7.042457 6.638828 46 H 4.601056 5.573720 4.243884 5.789892 3.927059 47 H 2.673484 8.952189 7.713063 9.051031 8.152387 48 H 2.675298 8.048726 6.475252 8.136747 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807583 0.000000 39 H 3.114194 4.662199 2.413473 0.000000 40 H 5.007805 6.207910 6.026122 4.947820 0.000000 41 H 4.500215 6.268649 4.752596 2.497633 4.296163 42 H 6.248673 7.041145 4.525510 5.267143 4.289683 43 H 6.833330 5.630709 6.634499 8.310796 9.344195 44 H 7.180130 8.307860 3.719394 4.592601 6.800071 45 H 7.953053 6.665696 7.481924 9.286307 11.196327 46 H 5.601866 5.076286 4.192822 5.928586 9.423360 47 H 9.703370 8.498824 8.809618 10.713117 13.283106 48 H 7.904880 7.330866 6.277390 7.993177 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055511 0.000000 43 H 10.456075 7.579696 0.000000 44 H 5.570307 4.163438 9.350212 0.000000 45 H 11.633140 9.333783 2.299877 10.316076 0.000000 46 H 8.415279 7.800387 4.763199 7.314292 4.292755 47 H 13.169179 11.201649 4.722877 11.469460 2.457480 48 H 10.449413 9.982974 6.317876 8.883984 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408727197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987017518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2868 1258. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000166 -0.000001817 -0.000001188 2 9 0.000000078 -0.000001283 -0.000000426 3 9 -0.000000099 0.000000925 -0.000000268 4 8 -0.000000083 0.000000887 0.000000259 5 7 -0.000000011 -0.000000403 0.000001599 6 7 0.000000002 -0.000000210 -0.000000817 7 7 -0.000000075 0.000000208 0.000002208 8 7 -0.000000050 -0.000000434 0.000002800 9 7 -0.000000100 0.000001156 0.000000349 10 6 -0.000000039 0.000000081 -0.000000011 11 6 0.000000041 -0.000000238 -0.000001015 12 6 0.000000006 -0.000000656 0.000000724 13 6 -0.000000068 0.000000281 -0.000000076 14 6 -0.000000049 0.000000629 -0.000001686 15 6 0.000000014 -0.000000658 -0.000000932 16 6 0.000000083 -0.000000352 -0.000000365 17 6 -0.000000033 0.000001224 0.000000126 18 6 0.000000110 -0.000000784 -0.000000696 19 6 0.000000030 -0.000000194 -0.000000310 20 6 -0.000000085 0.000001457 -0.000000031 21 6 0.000000170 -0.000001121 0.000002003 22 6 0.000000092 -0.000001683 -0.000000987 23 6 -0.000000048 0.000000738 -0.000000158 24 6 0.000000027 -0.000000357 -0.000000538 25 6 0.000000072 0.000000319 0.000002694 26 6 0.000000052 -0.000000894 -0.000000700 27 6 -0.000000043 0.000000584 -0.000000128 28 6 0.000000050 -0.000000500 -0.000000472 29 6 -0.000000102 0.000000980 0.000000060 30 6 -0.000000061 0.000000414 -0.000000053 31 6 0.000000011 0.000000897 0.000000129 32 1 0.000000071 -0.000000760 -0.000001281 33 1 0.000000044 -0.000000791 0.000000844 34 1 0.000000117 -0.000001393 0.000000448 35 1 -0.000000082 0.000001164 -0.000001462 36 1 -0.000000063 0.000000921 -0.000001756 37 1 -0.000000016 0.000000385 -0.000002408 38 1 -0.000000058 0.000000942 0.000000944 39 1 -0.000000141 0.000001771 0.000000204 40 1 0.000000049 -0.000000742 -0.000000501 41 1 -0.000000161 0.000002165 0.000000113 42 1 0.000000101 -0.000001582 0.000001742 43 1 0.000000165 -0.000002284 -0.000001023 44 1 -0.000000082 0.000000839 0.000003316 45 1 0.000000119 -0.000001578 -0.000001029 46 1 -0.000000073 0.000000958 -0.000000026 47 1 0.000000071 -0.000000882 -0.000000608 48 1 -0.000000120 0.000001671 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000042 Search for a local minimum. Step number 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 99 Trust test= 0.00D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00110 0.00281 0.00349 0.00433 0.00599 Eigenvalues --- 0.00740 0.01045 0.01264 0.01508 0.01626 Eigenvalues --- 0.01806 0.01855 0.02032 0.02097 0.02105 Eigenvalues --- 0.02151 0.02165 0.02183 0.02204 0.02211 Eigenvalues --- 0.02215 0.02226 0.02247 0.02263 0.02275 Eigenvalues --- 0.02287 0.02295 0.02326 0.02422 0.02512 Eigenvalues --- 0.02574 0.02858 0.03255 0.03667 0.03877 Eigenvalues --- 0.04951 0.05154 0.05329 0.05573 0.05632 Eigenvalues --- 0.05703 0.05904 0.06431 0.06557 0.07004 Eigenvalues --- 0.08170 0.08185 0.08431 0.09418 0.12444 Eigenvalues --- 0.13783 0.14790 0.15179 0.15948 0.15991 Eigenvalues --- 0.15999 0.16001 0.16005 0.16017 0.16031 Eigenvalues --- 0.16046 0.16121 0.16157 0.16402 0.17116 Eigenvalues --- 0.17933 0.19286 0.20843 0.21913 0.22234 Eigenvalues --- 0.22714 0.22793 0.23191 0.23933 0.24163 Eigenvalues --- 0.24267 0.24616 0.24717 0.24999 0.25075 Eigenvalues --- 0.25316 0.25815 0.25956 0.27029 0.27712 Eigenvalues --- 0.28677 0.29539 0.30730 0.31546 0.31925 Eigenvalues --- 0.32543 0.33139 0.33355 0.34221 0.34522 Eigenvalues --- 0.34576 0.34733 0.34876 0.34994 0.35115 Eigenvalues --- 0.35473 0.35499 0.35550 0.35662 0.35672 Eigenvalues --- 0.35764 0.35859 0.35966 0.36122 0.36479 Eigenvalues --- 0.37059 0.40366 0.41659 0.42166 0.42642 Eigenvalues --- 0.43205 0.43754 0.44446 0.45797 0.46643 Eigenvalues --- 0.46750 0.47015 0.47435 0.47843 0.47870 Eigenvalues --- 0.47975 0.49210 0.50073 0.51357 0.51988 Eigenvalues --- 0.52831 0.53485 0.54972 0.55912 0.61000 Eigenvalues --- 0.63371 0.65408 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.39001337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.05626 0.94374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 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3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D98 -0.00264 0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 0.00000 0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 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 0.000003 0.000004 YES Predicted change in Energy=-4.059866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716847 2.594903 2 9 0 -3.549016 -0.961879 1.776662 3 9 0 -6.994105 -0.947368 -1.385876 4 8 0 -0.814746 0.224936 -1.275968 5 7 0 -2.101912 2.015409 0.698688 6 7 0 1.550930 -1.060912 0.252295 7 7 0 -1.836206 2.723546 -0.423179 8 7 0 -3.642122 3.569119 0.631588 9 7 0 8.616255 1.014733 -1.665555 10 6 0 -1.510494 -0.227552 -0.142380 11 6 0 -0.881035 -1.589877 0.279227 12 6 0 -1.350835 0.812444 0.994251 13 6 0 -2.997670 -0.432031 -0.467443 14 6 0 -0.814494 -2.562919 -0.902280 15 6 0 0.484315 -1.420823 0.894340 16 6 0 -3.942819 -0.785180 0.493553 17 6 0 -3.470368 -0.263538 -1.768787 18 6 0 2.651578 -0.990964 1.079627 19 6 0 -5.287139 -0.963909 0.218979 20 6 0 -4.810632 -0.433418 -2.097505 21 6 0 -3.185570 2.525979 1.302935 22 6 0 2.407053 -1.309662 2.386699 23 6 0 -5.697938 -0.780535 -1.092152 24 6 0 3.945301 -0.575424 0.504096 25 6 0 -2.786476 3.642793 -0.416299 26 6 0 5.143798 -0.717391 1.213507 27 6 0 3.978004 -0.023354 -0.781853 28 6 0 6.346657 -0.308228 0.660801 29 6 0 5.176107 0.387226 -1.344894 30 6 0 6.366447 0.247967 -0.623232 31 6 0 7.610798 0.671959 -1.200515 32 1 0 -1.537707 -2.008198 1.047583 33 1 0 -0.294339 1.072328 1.085265 34 1 0 -1.710226 0.424361 1.946366 35 1 0 -0.148925 -2.172577 -1.672739 36 1 0 -1.807662 -2.710413 -1.333187 37 1 0 -0.435138 -3.531216 -0.567368 38 1 0 -0.997093 1.175221 -1.371431 39 1 0 -2.754323 0.001188 -2.537039 40 1 0 -5.985199 -1.234273 1.000757 41 1 0 -5.166139 -0.300265 -3.111880 42 1 0 -3.593524 2.113610 2.214404 43 1 0 3.090661 -1.315268 3.222513 44 1 0 -2.856922 4.391236 -1.192070 45 1 0 5.146241 -1.162971 2.202297 46 1 0 3.049895 0.079764 -1.331637 47 1 0 7.271357 -0.422613 1.214895 48 1 0 5.194716 0.816601 -2.340187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605396 4.266534 6.290537 0.000000 5 N 5.066722 3.481434 6.087446 2.960043 0.000000 6 N 2.560455 5.323810 8.701386 3.096033 4.796486 7 N 5.960375 4.621188 6.403617 2.830844 1.353013 8 N 7.148891 4.674377 5.975332 4.776649 2.188781 9 N 9.351760 12.796471 15.735673 9.472029 11.021348 10 C 3.851075 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123270 6.368281 2.390936 3.829435 12 C 3.658199 2.931278 6.372475 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149418 6.405581 2.812789 5.018130 15 C 1.746808 4.154140 7.832644 3.017668 4.305176 16 C 5.227567 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614425 3.609843 2.744778 3.626941 18 C 2.535818 6.239718 9.955893 4.363788 5.637292 19 C 6.533475 2.333978 2.342982 4.863180 4.387724 20 C 7.389971 4.108542 2.353320 4.132246 4.599196 21 C 5.931042 3.538596 5.813672 4.191221 1.341681 22 C 1.716823 5.997321 10.136338 5.113717 5.851174 23 C 7.488399 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611410 11.107697 5.144633 6.581722 25 C 7.093359 5.156893 6.301888 4.038377 2.088110 26 C 4.710919 8.714467 12.415247 6.526079 7.761027 27 C 4.967475 8.005178 11.027503 4.824547 6.581333 28 C 6.084588 9.979817 13.511969 7.437811 8.762365 29 C 6.286456 9.364400 12.243239 5.993448 7.732838 30 C 6.762837 10.273249 13.435580 7.210835 8.751254 31 C 8.194578 11.665096 14.695569 8.437732 9.987420 32 H 2.779035 2.381534 6.067896 3.302795 4.077924 33 H 3.339742 3.899865 7.421089 2.562092 2.075130 34 H 3.327043 2.309029 6.395690 3.350386 2.059503 35 H 4.385498 4.992472 6.959879 2.519686 5.193943 36 H 4.792731 3.969993 5.478165 3.099263 5.152522 37 H 3.834294 4.668212 7.096920 3.841210 5.928413 38 H 5.211151 4.581484 6.361584 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324290 3.866866 40 H 6.940285 2.571228 2.606957 5.834925 5.072632 41 H 8.342753 5.191402 2.596015 4.751950 5.410384 42 H 5.805431 3.106805 5.821989 4.844728 2.128836 43 H 2.454236 6.804461 11.093922 6.153110 6.665277 44 H 8.042142 6.160211 6.756814 4.640644 3.128827 45 H 4.446119 8.707991 12.661338 7.039744 8.055971 46 H 4.891282 7.368323 10.096528 3.867768 5.866009 47 H 6.788082 10.848358 14.510092 8.485799 9.698897 48 H 7.106959 9.826714 12.352719 6.131580 7.994541 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609551 10.663840 12.730655 0.000000 10 C 3.197276 2.982267 4.422395 10.315735 0.000000 11 C 2.488973 4.473404 5.861996 10.038162 1.558814 12 C 3.532733 2.428374 3.602884 10.317867 1.548875 13 C 4.647932 3.362829 4.199093 11.764856 1.535959 14 C 3.030561 5.405566 6.924603 10.115395 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545181 16 C 5.505953 4.193969 4.366851 12.869801 2.575182 17 C 5.471198 3.661122 4.525544 12.154468 2.547077 18 C 1.378694 6.016329 7.784970 6.865581 4.404423 19 C 6.838838 5.091034 4.839904 14.169363 3.864693 20 C 6.810637 4.649408 4.983338 13.511662 3.841329 21 C 6.033578 2.199837 1.321850 12.262906 3.532244 22 C 2.313115 6.493644 7.967147 7.770313 4.786896 23 C 7.377820 5.257288 5.110493 14.437724 4.329266 24 C 2.456036 6.720778 8.646530 5.390157 5.504965 25 C 6.433114 1.322148 1.354853 11.768161 4.084450 26 C 3.735055 7.952310 9.793119 4.831895 6.808669 27 C 2.834904 6.440430 8.542248 4.834452 5.529397 28 C 4.871592 8.793515 10.714961 3.509022 7.898508 29 C 4.217823 7.448522 9.580819 3.511581 6.821630 30 C 5.066451 8.570416 10.619609 2.595381 7.905918 31 C 6.468037 9.698409 11.763432 1.159612 9.226415 32 H 3.327087 4.964035 5.975624 10.936278 2.141834 33 H 2.941015 2.716483 4.200886 9.325718 2.162367 34 H 3.963716 3.304068 3.917954 10.955853 2.197212 35 H 2.798403 5.327319 7.104887 9.326702 2.824711 36 H 4.063834 5.509704 6.830673 11.074530 2.769644 37 H 3.273944 6.411382 7.882702 10.188198 3.500171 38 H 3.758882 2.000151 4.091334 9.619185 1.934404 39 H 5.238668 3.566872 4.853712 11.448878 2.708104 40 H 7.575189 5.908136 5.357132 15.012319 4.726863 41 H 7.550846 5.240324 5.595383 13.920325 4.710303 42 H 6.355538 3.227542 2.150854 12.858472 3.921031 43 H 3.355244 7.340102 8.712089 7.736556 5.803125 44 H 7.158301 2.101011 2.148986 11.969075 4.924218 45 H 4.091355 8.411463 10.104214 5.634152 7.119315 46 H 2.461073 5.629286 7.798266 5.654204 4.722915 47 H 5.835864 9.773909 11.635214 3.488798 8.888259 48 H 4.850072 7.532942 9.720983 3.493037 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493818 0.000000 16 C 3.173010 3.085690 1.393390 3.859420 4.490455 17 C 3.557833 3.644795 1.394750 3.618240 4.906227 18 C 3.671335 4.390773 5.883863 4.290997 2.217237 19 C 4.450755 4.387593 2.448620 4.880431 5.828770 20 C 4.735819 4.804302 2.438019 4.683211 6.161377 21 C 4.826917 2.529375 3.452443 6.031737 5.404835 22 C 3.915544 4.534751 6.174738 4.771414 2.436475 23 C 5.073289 5.078185 2.793414 5.202016 6.525057 24 C 4.936922 5.496861 7.012082 5.346370 3.584050 25 C 5.612067 3.472980 4.080613 6.529606 6.168959 26 C 6.158955 6.675981 8.318084 6.586635 4.723078 27 C 5.214418 5.678876 6.994705 5.425121 4.119273 28 C 7.350358 7.785787 9.413007 7.668698 5.971554 29 C 6.575385 6.946466 8.261461 6.692277 5.504192 30 C 7.531143 7.905146 9.390067 7.716532 6.299791 31 C 8.911609 9.227546 10.690920 9.029891 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618884 34 H 2.743003 1.089171 2.866599 4.223856 3.054090 35 H 2.164646 4.179447 3.549308 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720801 3.771888 3.750697 39 H 3.737920 3.885605 2.128408 3.606941 4.928007 40 H 5.167161 5.066204 3.424111 5.667720 6.473078 41 H 5.614696 5.714453 3.422377 5.379475 7.016628 42 H 4.981799 2.865564 3.745348 6.269502 5.555497 43 H 4.951032 5.405479 7.173817 5.815564 3.496365 44 H 6.468582 4.456012 4.879425 7.253673 7.021182 45 H 6.341018 6.897365 8.601458 6.865029 4.848794 46 H 4.564515 5.031203 6.130401 4.701237 3.713346 47 H 8.288515 8.712993 10.405924 8.628112 6.867541 48 H 7.040400 7.345933 8.495966 7.042680 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491747 4.159084 6.818434 4.215551 4.791852 22 C 6.646800 7.273686 1.367406 8.001196 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890915 7.762436 1.475678 9.245007 9.135363 25 C 4.666038 4.190030 7.299447 5.280019 4.851717 26 C 9.115346 9.127097 2.510761 10.481140 10.494480 27 C 8.058938 7.517312 2.482092 9.366386 8.896023 28 C 10.301882 10.113302 3.780892 11.660632 11.493869 29 C 9.375993 8.681285 3.761775 10.665402 10.048624 30 C 10.420920 9.916495 4.270237 11.746661 11.294462 31 C 11.767718 11.135094 5.705981 13.078524 12.502734 32 H 2.754503 3.835487 4.311137 3.979368 4.804535 33 H 4.136649 4.474071 3.596614 5.461205 5.726622 34 H 2.925428 4.168173 4.666874 4.207787 5.167320 35 H 4.583811 3.832185 4.100554 5.607202 4.993657 36 H 3.406229 2.990240 5.353784 4.191211 3.845350 37 H 4.579311 4.618847 4.323574 5.545387 5.575179 38 H 3.999830 2.888773 4.900289 5.050721 4.202140 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389148 4.640238 7.065932 4.039948 5.153762 43 H 7.562940 8.310614 2.211318 8.906863 9.566121 44 H 5.551196 4.730310 8.029462 6.047693 5.283377 45 H 9.256001 9.530186 2.741044 10.622081 10.870137 46 H 7.278565 6.543913 2.668203 8.543993 7.914405 47 H 11.243199 11.149543 4.656573 12.609547 12.527832 48 H 9.700018 8.750822 4.629251 10.935668 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867613 0.000000 23 C 4.793899 8.835906 0.000000 24 C 7.817042 2.539588 9.776611 0.000000 25 C 2.088616 7.704307 5.338466 7.997331 0.000000 26 C 8.939004 3.035941 11.084371 1.399933 9.195472 27 C 7.884302 3.763269 9.710482 1.399827 7.702756 28 C 9.965360 4.416115 12.180647 2.421252 10.009237 29 C 9.027896 4.946906 10.939488 2.420815 8.652383 30 C 10.007022 5.211784 12.117223 2.794779 9.764408 31 C 11.236823 6.623737 13.388201 4.230547 10.841778 32 H 4.831088 4.224016 4.836646 5.693118 5.969596 33 H 3.243408 3.829506 6.113356 4.585563 3.882362 34 H 2.647157 4.489177 5.156182 5.921544 4.135070 35 H 6.336582 4.874082 5.750340 4.904303 6.507983 36 H 6.022255 5.793399 4.349341 6.405495 6.493226 37 H 6.910319 4.662602 5.961435 5.391937 7.551027 38 H 3.710284 5.646803 5.099110 5.568627 3.194226 39 H 4.615836 7.252677 3.371002 7.380104 4.214245 40 H 4.697737 8.506257 2.160709 9.964717 6.002137 41 H 5.603650 9.413101 2.143075 9.806596 5.336352 42 H 1.080393 6.910528 4.872160 8.184738 3.148067 43 H 7.604671 1.079786 9.805189 2.944073 8.506707 44 H 3.132450 8.545013 5.901573 8.591561 1.080254 45 H 9.156215 2.749305 11.340012 2.161333 9.637449 46 H 7.197636 4.021165 8.793296 2.144979 6.899004 47 H 10.865047 5.081479 13.177753 3.404590 10.970338 48 H 9.296424 5.885194 11.079637 3.404221 8.682634 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807071 6.140807 8.074818 7.519129 8.387941 33 H 5.726506 4.789527 6.796244 6.025017 6.925649 34 H 6.987010 6.324522 8.191625 7.632519 8.477417 35 H 6.201684 4.737550 7.149390 5.917435 7.029266 36 H 7.666849 6.402983 8.731517 7.639931 8.721933 37 H 6.497203 5.641536 7.608468 6.888019 7.781190 38 H 6.926356 5.151288 7.762811 6.223346 7.459311 39 H 8.772871 6.957407 9.651412 8.028821 9.322661 40 H 11.143025 10.193598 12.371249 11.519814 12.545818 41 H 11.188286 9.440395 12.115182 10.514606 11.810778 42 H 9.238893 8.418563 10.348245 9.620573 10.523014 43 H 2.934098 4.300158 4.263567 5.301771 5.288121 44 H 9.792670 8.146969 10.498760 8.976916 10.127231 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238706 3.322201 0.000000 34 H 9.841018 2.599022 1.779351 0.000000 35 H 8.278144 3.058740 4.261119 4.720134 0.000000 36 H 10.008268 2.496808 4.737951 4.537815 1.776506 37 H 9.099705 2.478570 4.893223 4.857087 1.774729 38 H 8.624283 4.034606 2.557304 3.475647 3.466688 39 H 10.472438 4.285709 4.507765 4.622784 3.501481 40 H 13.904332 4.514570 6.141127 4.681949 6.487688 41 H 12.955641 5.777862 6.575292 6.168814 5.545188 42 H 11.801561 4.751542 3.639209 2.544056 6.733984 43 H 6.629018 5.160645 4.661187 5.263399 5.932401 44 H 11.108837 6.907179 4.771607 5.186597 7.116736 45 H 4.584773 6.835418 5.987006 7.042461 6.638825 46 H 4.601056 5.573721 4.243878 5.789888 3.927065 47 H 2.673484 8.952188 7.713067 9.051035 8.152385 48 H 2.675298 8.048727 6.475249 8.136744 6.159154 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807583 0.000000 39 H 3.114194 4.662199 2.413474 0.000000 40 H 5.007804 6.207910 6.026122 4.947820 0.000000 41 H 4.500214 6.268648 4.752596 2.497633 4.296163 42 H 6.248672 7.041144 4.525510 5.267143 4.289682 43 H 6.833330 5.630709 6.634499 8.310796 9.344196 44 H 7.180131 8.307859 3.719394 4.592602 6.800070 45 H 7.953050 6.665690 7.481927 9.286307 11.196328 46 H 5.601871 5.076292 4.192818 5.928585 9.423359 47 H 9.703367 8.498820 8.809620 10.713117 13.283107 48 H 7.904884 7.330871 6.277388 7.993177 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055511 0.000000 43 H 10.456075 7.579697 0.000000 44 H 5.570308 4.163438 9.350212 0.000000 45 H 11.633139 9.333789 2.299879 10.316083 0.000000 46 H 8.415278 7.800382 4.763198 7.314285 4.292755 47 H 13.169178 11.201655 4.722878 11.469466 2.457480 48 H 10.449413 9.982970 6.317875 8.883978 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408639425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986929722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2803 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000001847 -0.000001234 2 9 0.000000078 -0.000001294 -0.000000462 3 9 -0.000000129 0.000000947 -0.000000260 4 8 -0.000000094 0.000000904 0.000000248 5 7 -0.000000070 -0.000000358 0.000001533 6 7 0.000000003 -0.000000154 -0.000000822 7 7 -0.000000153 0.000000077 0.000002324 8 7 -0.000000119 -0.000000309 0.000002871 9 7 -0.000000139 0.000001180 0.000000373 10 6 -0.000000077 0.000000073 0.000000035 11 6 0.000000016 -0.000000206 -0.000000997 12 6 -0.000000032 -0.000000574 0.000000719 13 6 -0.000000121 0.000000242 -0.000000113 14 6 -0.000000048 0.000000605 -0.000001710 15 6 -0.000000018 -0.000000697 -0.000000894 16 6 0.000000123 -0.000000344 -0.000000402 17 6 0.000000014 0.000001217 0.000000205 18 6 0.000000137 -0.000000765 -0.000000657 19 6 0.000000078 -0.000000196 -0.000000268 20 6 -0.000000078 0.000001483 -0.000000047 21 6 0.000000386 -0.000001284 0.000002014 22 6 0.000000099 -0.000001714 -0.000000987 23 6 -0.000000056 0.000000739 -0.000000165 24 6 0.000000019 -0.000000360 -0.000000548 25 6 0.000000136 0.000000309 0.000002598 26 6 0.000000047 -0.000000793 -0.000000660 27 6 -0.000000039 0.000000468 -0.000000185 28 6 0.000000004 -0.000000443 -0.000000318 29 6 -0.000000155 0.000000880 -0.000000005 30 6 -0.000000108 0.000000418 -0.000000052 31 6 0.000000157 0.000000918 0.000000056 32 1 0.000000088 -0.000000754 -0.000001293 33 1 0.000000023 -0.000000808 0.000000847 34 1 0.000000132 -0.000001390 0.000000419 35 1 -0.000000074 0.000001164 -0.000001461 36 1 -0.000000046 0.000000928 -0.000001753 37 1 -0.000000022 0.000000381 -0.000002405 38 1 -0.000000047 0.000000930 0.000000939 39 1 -0.000000146 0.000001769 0.000000207 40 1 0.000000038 -0.000000743 -0.000000500 41 1 -0.000000175 0.000002177 0.000000101 42 1 0.000000091 -0.000001543 0.000001739 43 1 0.000000161 -0.000002292 -0.000001036 44 1 -0.000000098 0.000000864 0.000003300 45 1 0.000000114 -0.000001500 -0.000001003 46 1 -0.000000053 0.000000880 -0.000000057 47 1 0.000000079 -0.000000798 -0.000000574 48 1 -0.000000102 0.000001610 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000000916 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 0.000000102 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 19 100 DE= -1.27D-11 DEPred=-4.06D-12 R= 3.14D+00 Trust test= 3.14D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00042 0.00304 0.00323 0.00510 0.00614 Eigenvalues --- 0.00728 0.01078 0.01220 0.01512 0.01617 Eigenvalues --- 0.01840 0.01906 0.02043 0.02097 0.02106 Eigenvalues --- 0.02151 0.02166 0.02174 0.02203 0.02211 Eigenvalues --- 0.02219 0.02231 0.02246 0.02259 0.02275 Eigenvalues --- 0.02287 0.02305 0.02318 0.02403 0.02524 Eigenvalues --- 0.02551 0.02867 0.03261 0.03706 0.03876 Eigenvalues --- 0.04978 0.05122 0.05378 0.05592 0.05633 Eigenvalues --- 0.05710 0.05879 0.06420 0.06448 0.07015 Eigenvalues --- 0.08136 0.08200 0.08428 0.09418 0.12396 Eigenvalues --- 0.13895 0.15112 0.15359 0.15933 0.15997 Eigenvalues --- 0.15999 0.16003 0.16006 0.16016 0.16031 Eigenvalues --- 0.16048 0.16142 0.16175 0.16503 0.17186 Eigenvalues --- 0.17840 0.19388 0.21090 0.21924 0.22498 Eigenvalues --- 0.22760 0.22846 0.23745 0.23924 0.24144 Eigenvalues --- 0.24330 0.24702 0.24915 0.25006 0.25171 Eigenvalues --- 0.25362 0.25922 0.26057 0.27065 0.27871 Eigenvalues --- 0.29132 0.30182 0.30822 0.31449 0.31927 Eigenvalues --- 0.32651 0.33079 0.34145 0.34432 0.34539 Eigenvalues --- 0.34629 0.34756 0.34876 0.35012 0.35266 Eigenvalues --- 0.35472 0.35502 0.35539 0.35647 0.35700 Eigenvalues --- 0.35829 0.35951 0.36092 0.36224 0.36576 Eigenvalues --- 0.37686 0.40574 0.41632 0.42143 0.42673 Eigenvalues --- 0.43358 0.43654 0.44727 0.45743 0.46652 Eigenvalues --- 0.46783 0.47128 0.47570 0.47778 0.47852 Eigenvalues --- 0.48034 0.49715 0.50758 0.51855 0.52488 Eigenvalues --- 0.53424 0.54697 0.55614 0.56134 0.61067 Eigenvalues --- 0.63203 0.65650 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.25865701D-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: 0.28961 0.71039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 0.00000 -0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 0.00000 -0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 -0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 -0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 -0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 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 0.000008 0.000004 NO Predicted change in Energy=-9.810697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716838 2.594905 2 9 0 -3.549020 -0.961885 1.776659 3 9 0 -6.994102 -0.947377 -1.385886 4 8 0 -0.814747 0.224942 -1.275963 5 7 0 -2.101918 2.015410 0.698694 6 7 0 1.550931 -1.060910 0.252296 7 7 0 -1.836208 2.723550 -0.423170 8 7 0 -3.642127 3.569121 0.631594 9 7 0 8.616258 1.014717 -1.665564 10 6 0 -1.510495 -0.227549 -0.142377 11 6 0 -0.881035 -1.589874 0.279228 12 6 0 -1.350841 0.812445 0.994256 13 6 0 -2.997670 -0.432030 -0.467444 14 6 0 -0.814493 -2.562915 -0.902279 15 6 0 0.484315 -1.420818 0.894341 16 6 0 -3.942820 -0.785185 0.493549 17 6 0 -3.470366 -0.263536 -1.768788 18 6 0 2.651579 -0.990960 1.079627 19 6 0 -5.287139 -0.963917 0.218972 20 6 0 -4.810628 -0.433419 -2.097510 21 6 0 -3.185577 2.525978 1.302939 22 6 0 2.407053 -1.309654 2.386700 23 6 0 -5.697936 -0.780541 -1.092159 24 6 0 3.945302 -0.575423 0.504095 25 6 0 -2.786477 3.642798 -0.416290 26 6 0 5.143798 -0.717384 1.213508 27 6 0 3.978006 -0.023362 -0.781858 28 6 0 6.346658 -0.308226 0.660800 29 6 0 5.176110 0.387214 -1.344901 30 6 0 6.366450 0.247960 -0.623236 31 6 0 7.610800 0.671948 -1.200522 32 1 0 -1.537706 -2.008196 1.047585 33 1 0 -0.294345 1.072330 1.085274 34 1 0 -1.710233 0.424360 1.946369 35 1 0 -0.148925 -2.172571 -1.672738 36 1 0 -1.807661 -2.710410 -1.333185 37 1 0 -0.435135 -3.531211 -0.567368 38 1 0 -0.997092 1.175227 -1.371424 39 1 0 -2.754320 0.001193 -2.537038 40 1 0 -5.985200 -1.234284 1.000749 41 1 0 -5.166134 -0.300265 -3.111885 42 1 0 -3.593533 2.113607 2.214406 43 1 0 3.090661 -1.315259 3.222514 44 1 0 -2.856921 4.391244 -1.192058 45 1 0 5.146241 -1.162957 2.202302 46 1 0 3.049898 0.079752 -1.331643 47 1 0 7.271357 -0.422607 1.214896 48 1 0 5.194720 0.816582 -2.340197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443029 0.000000 3 F 8.743278 4.676590 0.000000 4 O 4.605393 4.266534 6.290536 0.000000 5 N 5.066718 3.481437 6.087450 2.960043 0.000000 6 N 2.560455 5.323813 8.701385 3.096033 4.796490 7 N 5.960369 4.621191 6.403624 2.830845 1.353013 8 N 7.148888 4.674383 5.975342 4.776650 2.188781 9 N 9.351761 12.796478 15.735672 9.472032 11.021361 10 C 3.851073 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368280 2.390935 3.829436 12 C 3.658195 2.931279 6.372476 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855208 14 C 3.924393 4.149415 6.405576 2.812790 5.018131 15 C 1.746809 4.154142 7.832643 3.017666 4.305176 16 C 5.227568 1.353762 3.587325 3.733146 3.357728 17 C 6.243756 3.614425 3.609843 2.744777 3.626942 18 C 2.535818 6.239722 9.955894 4.363787 5.637296 19 C 6.533477 2.333978 2.342982 4.863179 4.387728 20 C 7.389971 4.108542 2.353320 4.132245 4.599199 21 C 5.931040 3.538600 5.813677 4.191221 1.341681 22 C 1.716823 5.997324 10.136339 5.113715 5.851174 23 C 7.488400 3.588988 1.339461 4.989020 4.894470 24 C 3.983694 7.611415 11.107697 5.144633 6.581728 25 C 7.093354 5.156899 6.301899 4.038378 2.088110 26 C 4.710919 8.714471 12.415247 6.526078 7.761031 27 C 4.967476 8.005183 11.027503 4.824549 6.581345 28 C 6.084588 9.979822 13.511969 7.437811 8.762371 29 C 6.286457 9.364406 12.243238 5.993450 7.732852 30 C 6.762837 10.273255 13.435580 7.210836 8.751264 31 C 8.194578 11.665102 14.695569 8.437734 9.987432 32 H 2.779036 2.381533 6.067897 3.302795 4.077924 33 H 3.339735 3.899866 7.421091 2.562093 2.075130 34 H 3.327042 2.309029 6.395691 3.350386 2.059503 35 H 4.385500 4.992469 6.959873 2.519686 5.193944 36 H 4.792732 3.969987 5.478159 3.099265 5.152523 37 H 3.834297 4.668209 7.096916 3.841210 5.928413 38 H 5.211146 4.581486 6.361587 0.972319 2.492376 39 H 6.448611 4.490774 4.494517 2.324289 3.866867 40 H 6.940288 2.571228 2.606957 5.834925 5.072636 41 H 8.342753 5.191402 2.596015 4.751949 5.410386 42 H 5.805431 3.106808 5.821992 4.844727 2.128836 43 H 2.454235 6.804465 11.093923 6.153107 6.665276 44 H 8.042136 6.160217 6.756827 4.640645 3.128827 45 H 4.446119 8.707995 12.661339 7.039742 8.055971 46 H 4.891283 7.368329 10.096528 3.867772 5.866025 47 H 6.788082 10.848362 14.510092 8.485798 9.698901 48 H 7.106960 9.826721 12.352718 6.131584 7.994559 6 7 8 9 10 6 N 0.000000 7 N 5.123583 0.000000 8 N 6.967704 2.255851 0.000000 9 N 7.609551 10.663850 12.730668 0.000000 10 C 3.197278 2.982268 4.422396 10.315739 0.000000 11 C 2.488972 4.473405 5.861998 10.038162 1.558814 12 C 3.532738 2.428374 3.602884 10.317878 1.548875 13 C 4.647933 3.362833 4.199097 11.764859 1.535959 14 C 3.030559 5.405568 6.924604 10.115390 2.552607 15 C 1.295926 4.929143 6.480436 8.866422 2.545181 16 C 5.505954 4.193973 4.366858 12.869805 2.575182 17 C 5.471198 3.661126 4.525549 12.154467 2.547077 18 C 1.378694 6.016329 7.784973 6.865582 4.404424 19 C 6.838839 5.091040 4.839912 14.169366 3.864693 20 C 6.810636 4.649414 4.983345 13.511660 3.841328 21 C 6.033582 2.199837 1.321850 12.262921 3.532244 22 C 2.313115 6.493641 7.967146 7.770314 4.786895 23 C 7.377820 5.257294 5.110502 14.437724 4.329266 24 C 2.456036 6.720781 8.646535 5.390158 5.504967 25 C 6.433116 1.322148 1.354853 11.768172 4.084452 26 C 3.735055 7.952309 9.793121 4.831895 6.808670 27 C 2.834903 6.440440 8.542260 4.834452 5.529401 28 C 4.871592 8.793517 10.714966 3.509022 7.898510 29 C 4.217823 7.448534 9.580834 3.511581 6.821634 30 C 5.066451 8.570424 10.619619 2.595381 7.905922 31 C 6.468037 9.698418 11.763445 1.159612 9.226419 32 H 3.327087 4.964035 5.975626 10.936277 2.141834 33 H 2.941021 2.716481 4.200885 9.325732 2.162367 34 H 3.963722 3.304068 3.917955 10.955866 2.197212 35 H 2.798402 5.327321 7.104888 9.326697 2.824710 36 H 4.063833 5.509706 6.830675 11.074526 2.769644 37 H 3.273941 6.411383 7.882704 10.188190 3.500171 38 H 3.758882 2.000152 4.091335 9.619188 1.934405 39 H 5.238667 3.566875 4.853714 11.448875 2.708103 40 H 7.575190 5.908142 5.357142 15.012322 4.726863 41 H 7.550844 5.240329 5.595389 13.920321 4.710303 42 H 6.355544 3.227542 2.150854 12.858489 3.921031 43 H 3.355244 7.340098 8.712088 7.736557 5.803124 44 H 7.158302 2.101011 2.148986 11.969084 4.924220 45 H 4.091356 8.411459 10.104212 5.634152 7.119315 46 H 2.461072 5.629301 7.798282 5.654204 4.722921 47 H 5.835864 9.773909 11.635217 3.488798 8.888260 48 H 4.850072 7.532959 9.721002 3.493037 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081561 0.000000 15 C 1.507025 2.892274 3.867348 2.493818 0.000000 16 C 3.173010 3.085691 1.393390 3.859417 4.490456 17 C 3.557833 3.644795 1.394750 3.618238 4.906227 18 C 3.671335 4.390777 5.883863 4.290996 2.217238 19 C 4.450754 4.387593 2.448620 4.880427 5.828771 20 C 4.735819 4.804303 2.438019 4.683208 6.161376 21 C 4.826918 2.529374 3.452445 6.031738 5.404837 22 C 3.915544 4.534751 6.174738 4.771415 2.436475 23 C 5.073288 5.078185 2.793414 5.202012 6.525057 24 C 4.936922 5.496868 7.012083 5.346368 3.584050 25 C 5.612069 3.472980 4.080619 6.529608 6.168958 26 C 6.158955 6.675986 8.318085 6.586635 4.723078 27 C 5.214417 5.678888 6.994707 5.425116 4.119272 28 C 7.350358 7.785793 9.413008 7.668697 5.971554 29 C 6.575384 6.946479 8.261463 6.692271 5.504191 30 C 7.531143 7.905156 9.390069 7.716529 6.299791 31 C 8.911608 9.227557 10.690922 9.029886 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618884 34 H 2.743003 1.089171 2.866599 4.223855 3.054093 35 H 2.164646 4.179447 3.549305 1.090393 2.748822 36 H 2.171201 4.246902 2.712313 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726856 38 H 3.222407 2.419337 2.720803 3.771889 3.750694 39 H 3.737920 3.885605 2.128408 3.606940 4.928006 40 H 5.167160 5.066205 3.424111 5.667715 6.473079 41 H 5.614696 5.714453 3.422377 5.379472 7.016627 42 H 4.981800 2.865564 3.745349 6.269501 5.555500 43 H 4.951032 5.405479 7.173818 5.815564 3.496365 44 H 6.468584 4.456012 4.879431 7.253676 7.021181 45 H 6.341019 6.897366 8.601458 6.865031 4.848794 46 H 4.564514 5.031218 6.130403 4.701229 3.713345 47 H 8.288515 8.712998 10.405925 8.628112 6.867541 48 H 7.040399 7.345948 8.495969 7.042673 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791231 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491751 4.159086 6.818439 4.215557 4.791855 22 C 6.646802 7.273685 1.367406 8.001198 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890918 7.762435 1.475678 9.245009 9.135361 25 C 4.666044 4.190036 7.299448 5.280028 4.851725 26 C 9.115348 9.127096 2.510761 10.481142 10.494479 27 C 8.058941 7.517311 2.482092 9.366388 8.896021 28 C 10.301884 10.113301 3.780892 11.660634 11.493867 29 C 9.375997 8.681285 3.761776 10.665404 10.048622 30 C 10.420924 9.916494 4.270238 11.746663 11.294460 31 C 11.767721 11.135093 5.705981 13.078527 12.502732 32 H 2.754504 3.835488 4.311137 3.979368 4.804536 33 H 4.136649 4.474071 3.596618 5.461206 5.726622 34 H 2.925428 4.168172 4.666880 4.207787 5.167320 35 H 4.583807 3.832181 4.100554 5.607197 4.993652 36 H 3.406223 2.990239 5.353783 4.191205 3.845347 37 H 4.579308 4.618846 4.323572 5.545383 5.575176 38 H 3.999832 2.888775 4.900287 5.050723 4.202143 39 H 3.348938 1.083056 6.579391 3.865514 2.147202 40 H 2.151803 3.864851 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389150 4.640238 7.065938 4.039952 5.153763 43 H 7.562942 8.310613 2.211318 8.906865 9.566121 44 H 5.551204 4.730318 8.029461 6.047703 5.283388 45 H 9.256003 9.530185 2.741044 10.622083 10.870136 46 H 7.278568 6.543912 2.668203 8.543995 7.914403 47 H 11.243202 11.149542 4.656573 12.609549 12.527830 48 H 9.700022 8.750821 4.629251 10.935671 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867614 0.000000 23 C 4.793903 8.835907 0.000000 24 C 7.817050 2.539588 9.776611 0.000000 25 C 2.088616 7.704303 5.338475 7.997334 0.000000 26 C 8.939009 3.035941 11.084371 1.399933 9.195472 27 C 7.884316 3.763270 9.710482 1.399827 7.702766 28 C 9.965367 4.416115 12.180648 2.421252 10.009239 29 C 9.027911 4.946906 10.939488 2.420815 8.652395 30 C 10.007034 5.211785 12.117223 2.794780 9.764416 31 C 11.236837 6.623737 13.388201 4.230548 10.841787 32 H 4.831089 4.224016 4.836647 5.693118 5.969598 33 H 3.243407 3.829505 6.113357 4.585571 3.882361 34 H 2.647157 4.489180 5.156182 5.921553 4.135070 35 H 6.336582 4.874083 5.750334 4.904302 6.507984 36 H 6.022255 5.793399 4.349336 6.405494 6.493230 37 H 6.910320 4.662603 5.961431 5.391933 7.551029 38 H 3.710285 5.646798 5.099113 5.568626 3.194228 39 H 4.615836 7.252675 3.371002 7.380102 4.214249 40 H 4.697743 8.506260 2.160709 9.964720 6.002147 41 H 5.603653 9.413100 2.143075 9.806594 5.336361 42 H 1.080393 6.910531 4.872163 8.184747 3.148067 43 H 7.604672 1.079786 9.805191 2.944074 8.506702 44 H 3.132450 8.545008 5.901585 8.591563 1.080254 45 H 9.156216 2.749304 11.340013 2.161333 9.637444 46 H 7.197652 4.021166 8.793296 2.144979 6.899018 47 H 10.865053 5.081479 13.177753 3.404590 10.970338 48 H 9.296443 5.885195 11.079637 3.404221 8.682651 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140807 8.074818 7.519129 8.387941 33 H 5.726510 4.789541 6.796251 6.025032 6.925661 34 H 6.987017 6.324535 8.191633 7.632533 8.477428 35 H 6.201685 4.737544 7.149390 5.917429 7.029262 36 H 7.666849 6.402979 8.731516 7.639926 8.721930 37 H 6.497202 5.641527 7.608465 6.888010 7.781183 38 H 6.926354 5.151291 7.762810 6.223350 7.459313 39 H 8.772868 6.957405 9.651410 8.028818 9.322659 40 H 11.143027 10.193601 12.371252 11.519817 12.545821 41 H 11.188284 9.440392 12.115180 10.514602 11.810775 42 H 9.238900 8.418577 10.348254 9.620590 10.523028 43 H 2.934098 4.300159 4.263567 5.301772 5.288122 44 H 9.792667 8.146977 10.498760 8.976926 10.127237 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238719 3.322199 0.000000 34 H 9.841031 2.599020 1.779350 0.000000 35 H 8.278140 3.058740 4.261121 4.720134 0.000000 36 H 10.008264 2.496807 4.737952 4.537813 1.776506 37 H 9.099698 2.478570 4.893223 4.857086 1.774729 38 H 8.624286 4.034606 2.557304 3.475647 3.466688 39 H 10.472436 4.285711 4.507766 4.622784 3.501478 40 H 13.904336 4.514570 6.141127 4.681949 6.487683 41 H 12.955638 5.777864 6.575293 6.168814 5.545183 42 H 11.801576 4.751543 3.639209 2.544056 6.733984 43 H 6.629019 5.160645 4.661185 5.263402 5.932402 44 H 11.108844 6.907182 4.771606 5.186597 7.116738 45 H 4.584773 6.835418 5.987006 7.042465 6.638828 46 H 4.601056 5.573721 4.243897 5.789902 3.927056 47 H 2.673484 8.952188 7.713073 9.051042 8.152386 48 H 2.675298 8.048726 6.475268 8.136760 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807583 0.000000 39 H 3.114196 4.662199 2.413476 0.000000 40 H 5.007797 6.207905 6.026124 4.947820 0.000000 41 H 4.500212 6.268646 4.752598 2.497633 4.296163 42 H 6.248670 7.041144 4.525510 5.267142 4.289686 43 H 6.833330 5.630710 6.634494 8.310794 9.344200 44 H 7.180136 8.307862 3.719396 4.592608 6.800081 45 H 7.953052 6.665693 7.481922 9.286305 11.196330 46 H 5.601864 5.076280 4.192824 5.928583 9.423362 47 H 9.703367 8.498818 8.809618 10.713115 13.283110 48 H 7.904877 7.330859 6.277394 7.993175 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055511 0.000000 43 H 10.456074 7.579701 0.000000 44 H 5.570319 4.163439 9.350206 0.000000 45 H 11.633138 9.333792 2.299878 10.316076 0.000000 46 H 8.415275 7.800398 4.763199 7.314299 4.292755 47 H 13.169175 11.201663 4.722878 11.469464 2.457480 48 H 10.449408 9.982989 6.317876 8.883994 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6404294277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5982584750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2497 970. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1433 724. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000104 -0.000001885 -0.000001207 2 9 0.000000110 -0.000001271 -0.000000422 3 9 -0.000000027 0.000000977 -0.000000210 4 8 -0.000000002 0.000000903 0.000000263 5 7 0.000000071 -0.000000601 0.000001571 6 7 0.000000046 -0.000000140 -0.000000731 7 7 0.000000057 0.000000313 0.000001890 8 7 0.000000129 -0.000000501 0.000002775 9 7 -0.000000049 0.000001248 0.000000351 10 6 0.000000009 0.000000081 0.000000006 11 6 -0.000000000 -0.000000176 -0.000001002 12 6 0.000000100 -0.000000802 0.000000690 13 6 0.000000052 0.000000349 -0.000000128 14 6 -0.000000018 0.000000596 -0.000001730 15 6 0.000000106 -0.000000666 -0.000000928 16 6 -0.000000068 -0.000000410 -0.000000146 17 6 -0.000000146 0.000001208 -0.000000038 18 6 -0.000000030 -0.000000783 -0.000000850 19 6 -0.000000004 -0.000000162 -0.000000364 20 6 -0.000000146 0.000001440 0.000000047 21 6 -0.000000064 -0.000000747 0.000002067 22 6 0.000000155 -0.000001720 -0.000000949 23 6 -0.000000046 0.000000749 -0.000000262 24 6 0.000000038 -0.000000374 -0.000000548 25 6 -0.000000186 0.000000182 0.000002901 26 6 0.000000116 -0.000000884 -0.000000709 27 6 -0.000000033 0.000000574 -0.000000189 28 6 0.000000030 -0.000000455 -0.000000531 29 6 0.000000013 0.000000962 0.000000157 30 6 0.000000037 0.000000502 -0.000000134 31 6 -0.000000267 0.000000736 0.000000234 32 1 0.000000039 -0.000000766 -0.000001254 33 1 0.000000081 -0.000000787 0.000000837 34 1 0.000000082 -0.000001402 0.000000473 35 1 -0.000000074 0.000001167 -0.000001452 36 1 -0.000000057 0.000000921 -0.000001750 37 1 -0.000000024 0.000000390 -0.000002396 38 1 -0.000000125 0.000000949 0.000000974 39 1 -0.000000112 0.000001761 0.000000213 40 1 0.000000055 -0.000000721 -0.000000497 41 1 -0.000000147 0.000002167 0.000000135 42 1 0.000000116 -0.000001575 0.000001762 43 1 0.000000180 -0.000002281 -0.000001008 44 1 -0.000000064 0.000000773 0.000003326 45 1 0.000000111 -0.000001582 -0.000001019 46 1 -0.000000065 0.000000937 -0.000000016 47 1 0.000000050 -0.000000863 -0.000000603 48 1 -0.000000135 0.000001670 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000064 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 19 101 DE= 4.55D-11 DEPred=-9.81D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 Eigenvalues --- 0.00130 0.00253 0.00330 0.00399 0.00614 Eigenvalues --- 0.00875 0.01029 0.01255 0.01508 0.01630 Eigenvalues --- 0.01759 0.01860 0.02029 0.02094 0.02106 Eigenvalues --- 0.02150 0.02165 0.02183 0.02202 0.02209 Eigenvalues --- 0.02212 0.02225 0.02250 0.02269 0.02278 Eigenvalues --- 0.02287 0.02312 0.02327 0.02435 0.02505 Eigenvalues --- 0.02558 0.02858 0.03273 0.03681 0.03888 Eigenvalues --- 0.04948 0.05158 0.05356 0.05564 0.05631 Eigenvalues --- 0.05700 0.05922 0.06413 0.06515 0.07035 Eigenvalues --- 0.08157 0.08188 0.08405 0.09420 0.12223 Eigenvalues --- 0.14240 0.14498 0.14731 0.15878 0.15985 Eigenvalues --- 0.15999 0.16000 0.16005 0.16007 0.16020 Eigenvalues --- 0.16050 0.16101 0.16149 0.16330 0.17070 Eigenvalues --- 0.18196 0.19149 0.20755 0.21852 0.22007 Eigenvalues --- 0.22649 0.22881 0.23021 0.24036 0.24163 Eigenvalues --- 0.24244 0.24526 0.24691 0.24999 0.25065 Eigenvalues --- 0.25302 0.25788 0.25950 0.26966 0.27687 Eigenvalues --- 0.28345 0.29520 0.30469 0.31538 0.31969 Eigenvalues --- 0.32332 0.32993 0.33252 0.34259 0.34521 Eigenvalues --- 0.34587 0.34781 0.34858 0.34977 0.35083 Eigenvalues --- 0.35474 0.35499 0.35529 0.35640 0.35673 Eigenvalues --- 0.35763 0.35846 0.35973 0.36102 0.36349 Eigenvalues --- 0.37072 0.40300 0.41447 0.42165 0.42630 Eigenvalues --- 0.43094 0.43759 0.44616 0.45727 0.46591 Eigenvalues --- 0.46711 0.47052 0.47523 0.47797 0.47853 Eigenvalues --- 0.48035 0.49091 0.50085 0.51388 0.51948 Eigenvalues --- 0.52736 0.53487 0.54966 0.55989 0.60927 Eigenvalues --- 0.63191 0.65291 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.21477854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77840 0.22160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 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0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000028 0.000004 NO Predicted change in Energy=-1.920902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716882 2.594890 2 9 0 -3.549007 -0.961849 1.776669 3 9 0 -6.994114 -0.947345 -1.385848 4 8 0 -0.814748 0.224923 -1.275986 5 7 0 -2.101894 2.015406 0.698677 6 7 0 1.550927 -1.060919 0.252291 7 7 0 -1.836209 2.723532 -0.423202 8 7 0 -3.642101 3.569119 0.631595 9 7 0 8.616245 1.014776 -1.665529 10 6 0 -1.510491 -0.227559 -0.142392 11 6 0 -0.881038 -1.589886 0.279215 12 6 0 -1.350816 0.812441 0.994234 13 6 0 -2.997670 -0.432029 -0.467444 14 6 0 -0.814499 -2.562929 -0.902291 15 6 0 0.484312 -1.420838 0.894331 16 6 0 -3.942816 -0.785161 0.493561 17 6 0 -3.470374 -0.263548 -1.768787 18 6 0 2.651574 -0.990978 1.079624 19 6 0 -5.287139 -0.963882 0.218996 20 6 0 -4.810641 -0.433422 -2.097496 21 6 0 -3.185537 2.525984 1.302942 22 6 0 2.407048 -1.309692 2.386692 23 6 0 -5.697944 -0.780520 -1.092134 24 6 0 3.945296 -0.575428 0.504099 25 6 0 -2.786476 3.642783 -0.416310 26 6 0 5.143791 -0.717382 1.213516 27 6 0 3.978000 -0.023358 -0.781850 28 6 0 6.346648 -0.308208 0.660816 29 6 0 5.176102 0.387233 -1.344886 30 6 0 6.366440 0.247987 -0.623217 31 6 0 7.610789 0.671992 -1.200494 32 1 0 -1.537713 -2.008204 1.047571 33 1 0 -0.294318 1.072321 1.085234 34 1 0 -1.710195 0.424362 1.946355 35 1 0 -0.148928 -2.172588 -1.672749 36 1 0 -1.807667 -2.710418 -1.333199 37 1 0 -0.435147 -3.531226 -0.567379 38 1 0 -0.997098 1.175206 -1.371455 39 1 0 -2.754331 0.001163 -2.537047 40 1 0 -5.985197 -1.234230 1.000782 41 1 0 -5.166152 -0.300278 -3.111871 42 1 0 -3.593474 2.113623 2.214422 43 1 0 3.090655 -1.315308 3.222507 44 1 0 -2.856936 4.391219 -1.192085 45 1 0 5.146234 -1.162960 2.202307 46 1 0 3.049893 0.079750 -1.331638 47 1 0 7.271347 -0.422582 1.214915 48 1 0 5.194712 0.816607 -2.340178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743268 4.676590 0.000000 4 O 4.605409 4.266533 6.290536 0.000000 5 N 5.066733 3.481414 6.087442 2.960045 0.000000 6 N 2.560455 5.323802 8.701386 3.096035 4.796471 7 N 5.960395 4.621162 6.403594 2.830843 1.353013 8 N 7.148897 4.674348 5.975326 4.776656 2.188781 9 N 9.351761 12.796450 15.735675 9.472024 11.021309 10 C 3.851081 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123277 6.368280 2.390936 3.829434 12 C 3.658208 2.931272 6.372476 2.405503 1.448654 13 C 5.009061 2.370807 4.132866 2.418775 2.855203 14 C 3.924385 4.149436 6.405590 2.812786 5.018130 15 C 1.746808 4.154137 7.832641 3.017674 4.305173 16 C 5.227562 1.353762 3.587325 3.733145 3.357713 17 C 6.243755 3.614425 3.609843 2.744778 3.626947 18 C 2.535818 6.239706 9.955891 4.363795 5.637280 19 C 6.533467 2.333978 2.342982 4.863179 4.387714 20 C 7.389966 4.108542 2.353320 4.132246 4.599200 21 C 5.931043 3.538574 5.813679 4.191228 1.341681 22 C 1.716823 5.997309 10.136331 5.113729 5.851174 23 C 7.488392 3.588989 1.339461 4.989020 4.894463 24 C 3.983694 7.611395 11.107696 5.144636 6.581701 25 C 7.093375 5.156863 6.301865 4.038381 2.088110 26 C 4.710919 8.714450 12.415245 6.526081 7.761001 27 C 4.967475 8.005162 11.027505 4.824547 6.581310 28 C 6.084589 9.979798 13.511968 7.437811 8.762334 29 C 6.286456 9.364382 12.243241 5.993445 7.732809 30 C 6.762838 10.273230 13.435581 7.210832 8.751221 31 C 8.194578 11.665075 14.695571 8.437727 9.987384 32 H 2.779034 2.381543 6.067888 3.302794 4.077923 33 H 3.339766 3.899863 7.421090 2.562087 2.075131 34 H 3.327040 2.309026 6.395698 3.350385 2.059502 35 H 4.385493 4.992486 6.959893 2.519682 5.193942 36 H 4.792725 3.970018 5.478178 3.099256 5.152524 37 H 3.834282 4.668232 7.096928 3.841208 5.928412 38 H 5.211172 4.581477 6.361574 0.972319 2.492380 39 H 6.448613 4.490774 4.494517 2.324291 3.866879 40 H 6.940276 2.571228 2.606956 5.834925 5.072617 41 H 8.342749 5.191402 2.596015 4.751950 5.410391 42 H 5.805421 3.106788 5.822012 4.844735 2.128836 43 H 2.454235 6.804447 11.093913 6.153123 6.665279 44 H 8.042161 6.160179 6.756778 4.640646 3.128827 45 H 4.446120 8.707975 12.661335 7.039748 8.055947 46 H 4.891282 7.368310 10.096531 3.867767 5.865992 47 H 6.788083 10.848338 14.510090 8.485799 9.698863 48 H 7.106959 9.826697 12.352723 6.131575 7.994512 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967687 2.255851 0.000000 9 N 7.609551 10.663818 12.730613 0.000000 10 C 3.197271 2.982261 4.422396 10.315722 0.000000 11 C 2.488973 4.473401 5.861995 10.038162 1.558813 12 C 3.532714 2.428374 3.602884 10.317828 1.548875 13 C 4.647930 3.362814 4.199091 11.764849 1.535959 14 C 3.030566 5.405561 6.924605 10.115406 2.552607 15 C 1.295926 4.929149 6.480431 8.866422 2.545181 16 C 5.505948 4.193945 4.366834 12.869789 2.575182 17 C 5.471199 3.661112 4.525557 12.154469 2.547077 18 C 1.378694 6.016334 7.784958 6.865582 4.404420 19 C 6.838835 5.091008 4.839885 14.169355 3.864692 20 C 6.810638 4.649394 4.983348 13.511667 3.841328 21 C 6.033559 2.199837 1.321850 12.262856 3.532247 22 C 2.313115 6.493661 7.967143 7.770314 4.786897 23 C 7.377820 5.257266 5.110488 14.437724 4.329266 24 C 2.456036 6.720775 8.646509 5.390158 5.504959 25 C 6.433109 1.322148 1.354853 11.768135 4.084447 26 C 3.735056 7.952303 9.793090 4.831895 6.808662 27 C 2.834901 6.440424 8.542229 4.834452 5.529389 28 C 4.871593 8.793503 10.714926 3.509022 7.898499 29 C 4.217821 7.448510 9.580793 3.511582 6.821619 30 C 5.066450 8.570402 10.619575 2.595381 7.905908 31 C 6.468037 9.698390 11.763394 1.159612 9.226403 32 H 3.327088 4.964030 5.975619 10.936279 2.141833 33 H 2.940992 2.716487 4.200886 9.325671 2.162366 34 H 3.963688 3.304068 3.917953 10.955805 2.197213 35 H 2.798409 5.327314 7.104891 9.326714 2.824710 36 H 4.063838 5.509694 6.830678 11.074541 2.769644 37 H 3.273952 6.411378 7.882703 10.188217 3.500171 38 H 3.758888 2.000152 4.091342 9.619178 1.934403 39 H 5.238670 3.566873 4.853735 11.448885 2.708104 40 H 7.575186 5.908106 5.357104 15.012307 4.726863 41 H 7.550848 5.240314 5.595400 13.920336 4.710303 42 H 6.355512 3.227542 2.150854 12.858411 3.921036 43 H 3.355244 7.340123 8.712087 7.736558 5.803127 44 H 7.158302 2.101011 2.148986 11.969061 4.924214 45 H 4.091358 8.411458 10.104185 5.634152 7.119310 46 H 2.461068 5.629284 7.798255 5.654205 4.722907 47 H 5.835866 9.773895 11.635175 3.488797 8.888250 48 H 4.850070 7.532928 9.720958 3.493038 7.133042 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892267 3.867346 2.493818 0.000000 16 C 3.173013 3.085688 1.393390 3.859434 4.490452 17 C 3.557828 3.644800 1.394750 3.618237 4.906226 18 C 3.671335 4.390756 5.883860 4.291000 2.217237 19 C 4.450756 4.387592 2.448620 4.880445 5.828767 20 C 4.735815 4.804306 2.438019 4.683211 6.161375 21 C 4.826916 2.529374 3.452448 6.031741 5.404827 22 C 3.915543 4.534747 6.174736 4.771412 2.436475 23 C 5.073288 5.078186 2.793414 5.202024 6.525054 24 C 4.936922 5.496836 7.012077 5.346376 3.584050 25 C 5.612065 3.472980 4.080601 6.529603 6.168961 26 C 6.158957 6.675953 8.318079 6.586646 4.723079 27 C 5.214415 5.678848 6.994700 5.425124 4.119271 28 C 7.350359 7.785755 9.413001 7.668709 5.971555 29 C 6.575382 6.946434 8.261455 6.692283 5.504190 30 C 7.531142 7.905112 9.390061 7.716542 6.299791 31 C 8.911608 9.227509 10.690913 9.029901 7.717183 32 H 1.093884 2.827333 2.628892 2.152375 2.111176 33 H 2.842755 1.091791 3.461501 4.175630 2.618884 34 H 2.743000 1.089171 2.866605 4.223856 3.054075 35 H 2.164646 4.179442 3.549315 1.090393 2.748821 36 H 2.171201 4.246905 2.712323 1.092620 3.446458 37 H 2.164334 4.705797 4.022628 1.092554 2.726855 38 H 3.222408 2.419339 2.720795 3.771883 3.750707 39 H 3.737913 3.885611 2.128409 3.606929 4.928006 40 H 5.167165 5.066202 3.424111 5.667737 6.473075 41 H 5.614691 5.714458 3.422377 5.379471 7.016626 42 H 4.981799 2.865563 3.745362 6.269509 5.555484 43 H 4.951031 5.405477 7.173815 5.815561 3.496365 44 H 6.468579 4.456012 4.879409 7.253668 7.021188 45 H 6.341022 6.897341 8.601454 6.865041 4.848797 46 H 4.564510 5.031179 6.130397 4.701235 3.713342 47 H 8.288517 8.712960 10.405918 8.628126 6.867542 48 H 7.040396 7.345901 8.495960 7.042684 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791233 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491740 4.159103 6.818414 4.215546 4.791870 22 C 6.646793 7.273686 1.367406 8.001188 8.542296 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890907 7.762437 1.475678 9.245001 9.135365 25 C 4.666012 4.190027 7.299448 5.279990 4.851708 26 C 9.115336 9.127098 2.510762 10.481132 10.494481 27 C 8.058930 7.517314 2.482092 9.366381 8.896026 28 C 10.301871 10.113303 3.780892 11.660623 11.493871 29 C 9.375983 8.681288 3.761775 10.665395 10.048628 30 C 10.420910 9.916497 4.270238 11.746653 11.294466 31 C 11.767706 11.135096 5.705981 13.078516 12.502738 32 H 2.754502 3.835475 4.311138 3.979364 4.804523 33 H 4.136648 4.474071 3.596598 5.461205 5.726622 34 H 2.925432 4.168181 4.666845 4.207793 5.167329 35 H 4.583824 3.832187 4.100558 5.607218 4.993664 36 H 3.406249 2.990235 5.353786 4.191232 3.845349 37 H 4.579325 4.618842 4.323578 5.545401 5.575177 38 H 3.999822 2.888767 4.900301 5.050711 4.202133 39 H 3.348938 1.083057 6.579397 3.865514 2.147202 40 H 2.151803 3.864851 8.640556 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389152 4.640264 7.065900 4.039958 5.153792 43 H 7.562931 8.310615 2.211318 8.906852 9.566119 44 H 5.551166 4.730301 8.029471 6.047656 5.283359 45 H 9.255992 9.530187 2.741044 10.622073 10.870138 46 H 7.278558 6.543916 2.668202 8.543989 7.914409 47 H 11.243188 11.149544 4.656573 12.609537 12.527833 48 H 9.700008 8.750825 4.629251 10.935663 10.086057 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793906 8.835901 0.000000 24 C 7.817012 2.539588 9.776609 0.000000 25 C 2.088616 7.704318 5.338444 7.997324 0.000000 26 C 8.938967 3.035941 11.084368 1.399933 9.195460 27 C 7.884274 3.763270 9.710482 1.399827 7.702749 28 C 9.965317 4.416115 12.180645 2.421252 10.009220 29 C 9.027860 4.946907 10.939489 2.420815 8.652370 30 C 10.006979 5.211785 12.117222 2.794780 9.764390 31 C 11.236776 6.623738 13.388200 4.230548 10.841755 32 H 4.831086 4.224015 4.836637 5.693118 5.969590 33 H 3.243406 3.829511 6.113356 4.585533 3.882365 34 H 2.647155 4.489157 5.156190 5.921508 4.135069 35 H 6.336585 4.874081 5.750352 4.904310 6.507982 36 H 6.022265 5.793397 4.349353 6.405501 6.493221 37 H 6.910321 4.662598 5.961441 5.391947 7.551024 38 H 3.710292 5.646822 5.099101 5.568633 3.194231 39 H 4.615861 7.252681 3.371002 7.380110 4.214256 40 H 4.697724 8.506246 2.160709 9.964708 6.002102 41 H 5.603674 9.413101 2.143075 9.806601 5.336350 42 H 1.080393 6.910502 4.872183 8.184696 3.148067 43 H 7.604659 1.079786 9.805182 2.944074 8.506722 44 H 3.132450 8.545032 5.901542 8.591565 1.080254 45 H 9.156177 2.749304 11.340009 2.161333 9.637438 46 H 7.197615 4.021167 8.793297 2.144979 6.899002 47 H 10.865000 5.081479 13.177750 3.404591 10.970318 48 H 9.296390 5.885196 11.079638 3.404221 8.682620 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726475 4.789490 6.796206 6.024975 6.925607 34 H 6.986970 6.324486 8.191581 7.632479 8.477372 35 H 6.201695 4.737555 7.149402 5.917442 7.029276 36 H 7.666859 6.402986 8.731528 7.639936 8.721942 37 H 6.497219 5.641543 7.608486 6.888030 7.781205 38 H 6.926361 5.151291 7.762812 6.223344 7.459309 39 H 8.772876 6.957414 9.651418 8.028828 9.322668 40 H 11.143014 10.193591 12.371237 11.519805 12.545808 41 H 11.188291 9.440403 12.115189 10.514615 11.810786 42 H 9.238842 8.418525 10.348188 9.620528 10.522960 43 H 2.934097 4.300161 4.263567 5.301774 5.288124 44 H 9.792668 8.146972 10.498754 8.976913 10.127224 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238661 3.322211 0.000000 34 H 9.840972 2.599026 1.779351 0.000000 35 H 8.278156 3.058740 4.261108 4.720129 0.000000 36 H 10.008278 2.496807 4.737950 4.537821 1.776506 37 H 9.099723 2.478571 4.893221 4.857086 1.774729 38 H 8.624278 4.034606 2.557305 3.475649 3.466683 39 H 10.472445 4.285697 4.507767 4.622792 3.501475 40 H 13.904321 4.514570 6.141126 4.681953 6.487706 41 H 12.955651 5.777848 6.575293 6.168824 5.545192 42 H 11.801503 4.751542 3.639205 2.544053 6.733989 43 H 6.629020 5.160644 4.661196 5.263381 5.932399 44 H 11.108825 6.907172 4.771612 5.186596 7.116735 45 H 4.584772 6.835423 5.986981 7.042423 6.638837 46 H 4.601056 5.573717 4.243844 5.789856 3.927064 47 H 2.673484 8.952192 7.713030 9.050989 8.152399 48 H 2.675298 8.048724 6.475206 8.136705 6.159159 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969453 4.807580 0.000000 39 H 3.114176 4.662186 2.413472 0.000000 40 H 5.007830 6.207929 6.026112 4.947820 0.000000 41 H 4.500208 6.268642 4.752590 2.497633 4.296163 42 H 6.248688 7.041149 4.525518 5.267172 4.289684 43 H 6.833327 5.630703 6.634521 8.310801 9.344182 44 H 7.180121 8.307855 3.719397 4.592608 6.800027 45 H 7.953061 6.665708 7.481934 9.286312 11.196317 46 H 5.601869 5.076292 4.192821 5.928592 9.423353 47 H 9.703380 8.498840 8.809621 10.713123 13.283094 48 H 7.904887 7.330879 6.277382 7.993184 11.847292 41 42 43 44 45 41 H 0.000000 42 H 6.055545 0.000000 43 H 10.456074 7.579670 0.000000 44 H 5.570296 4.163439 9.350236 0.000000 45 H 11.633143 9.333737 2.299874 10.316082 0.000000 46 H 8.415287 7.800354 4.763201 7.314293 4.292755 47 H 13.169184 11.201593 4.722877 11.469457 2.457480 48 H 10.449423 9.982928 6.317878 8.883975 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833010 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6418706738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5996996774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3436 2641. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000043 -0.000001811 -0.000001205 2 9 0.000000096 -0.000001319 -0.000000427 3 9 -0.000000076 0.000000906 -0.000000265 4 8 -0.000000150 0.000000768 0.000000113 5 7 0.000000064 -0.000000583 0.000001782 6 7 -0.000000028 -0.000000348 -0.000000667 7 7 0.000000085 0.000000405 0.000002178 8 7 0.000000030 -0.000000347 0.000002648 9 7 -0.000000150 0.000001105 0.000000345 10 6 0.000000143 0.000000148 0.000000137 11 6 0.000000057 -0.000000243 -0.000000869 12 6 -0.000000019 -0.000000672 0.000000647 13 6 0.000000023 0.000000226 -0.000000148 14 6 -0.000000037 0.000000574 -0.000001793 15 6 0.000000082 -0.000000569 -0.000000988 16 6 -0.000000071 -0.000000428 -0.000000214 17 6 -0.000000208 0.000001283 -0.000000075 18 6 -0.000000020 -0.000000721 -0.000000861 19 6 -0.000000008 -0.000000214 -0.000000407 20 6 -0.000000160 0.000001448 0.000000037 21 6 0.000000059 -0.000001165 0.000001865 22 6 0.000000201 -0.000001647 -0.000000930 23 6 0.000000070 0.000000782 -0.000000134 24 6 0.000000074 -0.000000368 -0.000000472 25 6 -0.000000137 0.000000353 0.000002863 26 6 0.000000141 -0.000000823 -0.000000654 27 6 -0.000000039 0.000000607 -0.000000305 28 6 -0.000000036 -0.000000645 -0.000000193 29 6 -0.000000282 0.000000949 0.000000002 30 6 -0.000000117 0.000000429 -0.000000122 31 6 0.000000183 0.000000994 0.000000066 32 1 0.000000120 -0.000000761 -0.000001282 33 1 -0.000000007 -0.000000764 0.000000868 34 1 0.000000098 -0.000001377 0.000000428 35 1 -0.000000096 0.000001143 -0.000001459 36 1 -0.000000076 0.000000929 -0.000001767 37 1 -0.000000053 0.000000387 -0.000002394 38 1 -0.000000028 0.000000972 0.000000971 39 1 -0.000000057 0.000001839 0.000000248 40 1 0.000000084 -0.000000784 -0.000000486 41 1 -0.000000162 0.000002186 0.000000102 42 1 0.000000059 -0.000001577 0.000001764 43 1 0.000000214 -0.000002287 -0.000001001 44 1 -0.000000030 0.000000827 0.000003349 45 1 0.000000130 -0.000001558 -0.000001017 46 1 0.000000009 0.000000961 -0.000000020 47 1 0.000000105 -0.000000879 -0.000000572 48 1 -0.000000121 0.000001669 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000000921 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 0.000000093 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 19 102 DE= -4.23D-11 DEPred=-1.92D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00177 0.00233 0.00306 0.00534 0.00694 Eigenvalues --- 0.00798 0.01030 0.01255 0.01513 0.01630 Eigenvalues --- 0.01794 0.01863 0.02042 0.02099 0.02109 Eigenvalues --- 0.02151 0.02164 0.02184 0.02195 0.02210 Eigenvalues --- 0.02216 0.02226 0.02246 0.02260 0.02275 Eigenvalues --- 0.02287 0.02303 0.02361 0.02438 0.02515 Eigenvalues --- 0.02589 0.02887 0.03231 0.03649 0.03887 Eigenvalues --- 0.04942 0.05155 0.05385 0.05558 0.05632 Eigenvalues --- 0.05705 0.05888 0.06394 0.06544 0.07061 Eigenvalues --- 0.08156 0.08224 0.08402 0.09433 0.12518 Eigenvalues --- 0.13751 0.14687 0.15245 0.15893 0.15965 Eigenvalues --- 0.15999 0.16001 0.16006 0.16006 0.16016 Eigenvalues --- 0.16035 0.16131 0.16167 0.16407 0.17079 Eigenvalues --- 0.18186 0.19035 0.20700 0.21886 0.22079 Eigenvalues --- 0.22702 0.22793 0.23077 0.23929 0.24156 Eigenvalues --- 0.24221 0.24644 0.24720 0.24997 0.25017 Eigenvalues --- 0.25343 0.25837 0.25941 0.26899 0.27619 Eigenvalues --- 0.28599 0.29535 0.30300 0.31486 0.31882 Eigenvalues --- 0.32439 0.33000 0.33445 0.34165 0.34522 Eigenvalues --- 0.34572 0.34729 0.34883 0.34973 0.35102 Eigenvalues --- 0.35463 0.35493 0.35526 0.35631 0.35682 Eigenvalues --- 0.35785 0.35816 0.35954 0.36093 0.36386 Eigenvalues --- 0.36850 0.40212 0.41228 0.42228 0.42613 Eigenvalues --- 0.43060 0.43791 0.44530 0.45689 0.46661 Eigenvalues --- 0.46762 0.47011 0.47429 0.47754 0.47868 Eigenvalues --- 0.47993 0.49326 0.49931 0.51202 0.51933 Eigenvalues --- 0.52749 0.53400 0.54866 0.56002 0.60834 Eigenvalues --- 0.62937 0.65416 1.28115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.87163579D-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= 1.76603143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83086 -0.00000 0.00000 0.00002 0.00002 -2.83084 D6 -0.74550 -0.00000 0.00000 0.00002 0.00002 -0.74548 D7 1.36990 0.00000 0.00000 0.00002 0.00002 1.36992 D8 3.03581 0.00000 0.00000 -0.00001 -0.00001 3.03580 D9 0.01143 0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00002 -0.00002 -1.03239 D11 1.05129 -0.00000 0.00000 -0.00002 -0.00002 1.05127 D12 3.11691 -0.00000 0.00000 -0.00002 -0.00002 3.11689 D13 1.96474 -0.00000 0.00000 -0.00003 -0.00003 1.96471 D14 -2.23478 -0.00000 0.00000 -0.00003 -0.00003 -2.23481 D15 -0.16917 -0.00000 0.00000 -0.00003 -0.00003 -0.16920 D16 -0.01773 -0.00000 0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D18 -3.02688 -0.00000 0.00000 0.00001 0.00001 -3.02687 D19 0.11943 -0.00000 0.00000 0.00001 0.00001 0.11944 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D21 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D22 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D25 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D27 -3.13119 -0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D30 -0.90577 -0.00000 0.00000 -0.00002 -0.00002 -0.90579 D31 1.26152 -0.00000 0.00000 -0.00002 -0.00002 1.26150 D32 -2.97532 -0.00000 0.00000 -0.00001 -0.00001 -2.97534 D33 -2.97621 -0.00000 0.00000 -0.00002 -0.00002 -2.97622 D34 -0.80892 -0.00000 0.00000 -0.00002 -0.00002 -0.80893 D35 1.23743 -0.00000 0.00000 -0.00002 -0.00002 1.23741 D36 1.19004 -0.00000 0.00000 -0.00002 -0.00002 1.19002 D37 -2.92586 -0.00000 0.00000 -0.00002 -0.00002 -2.92587 D38 -0.87951 -0.00000 0.00000 -0.00002 -0.00002 -0.87953 D39 1.23620 -0.00000 0.00000 -0.00001 -0.00001 1.23619 D40 -0.84765 -0.00000 0.00000 -0.00001 -0.00001 -0.84766 D41 -2.95396 -0.00000 0.00000 -0.00001 -0.00001 -2.95396 D42 -2.99276 0.00000 0.00000 -0.00001 -0.00001 -2.99277 D43 1.20657 -0.00000 0.00000 -0.00001 -0.00001 1.20657 D44 -0.89973 0.00000 0.00000 -0.00001 -0.00001 -0.89974 D45 -0.88383 -0.00000 0.00000 -0.00001 -0.00001 -0.88384 D46 -2.96768 -0.00000 0.00000 -0.00001 -0.00001 -2.96768 D47 1.20920 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0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93237 0.00000 0.00000 -0.00000 -0.00000 -2.93237 D90 0.21104 0.00000 0.00000 -0.00001 -0.00001 0.21104 D91 0.22475 -0.00000 0.00000 -0.00001 -0.00001 0.22474 D92 -2.91503 -0.00000 0.00000 -0.00001 -0.00001 -2.91503 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 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 0.000036 0.000004 NO Predicted change in Energy=-4.231693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752265 -1.716838 2.594906 2 9 0 -3.549022 -0.961895 1.776656 3 9 0 -6.994098 -0.947373 -1.385895 4 8 0 -0.814743 0.224949 -1.275955 5 7 0 -2.101920 2.015411 0.698704 6 7 0 1.550931 -1.060909 0.252297 7 7 0 -1.836201 2.723558 -0.423154 8 7 0 -3.642144 3.569106 0.631587 9 7 0 8.616259 1.014708 -1.665575 10 6 0 -1.510494 -0.227546 -0.142372 11 6 0 -0.881034 -1.589871 0.279231 12 6 0 -1.350843 0.812446 0.994265 13 6 0 -2.997668 -0.432027 -0.467442 14 6 0 -0.814494 -2.562911 -0.902277 15 6 0 0.484317 -1.420817 0.894343 16 6 0 -3.942820 -0.785188 0.493547 17 6 0 -3.470362 -0.263525 -1.768786 18 6 0 2.651581 -0.990959 1.079627 19 6 0 -5.287138 -0.963920 0.218966 20 6 0 -4.810624 -0.433408 -2.097512 21 6 0 -3.185594 2.525965 1.302934 22 6 0 2.407056 -1.309654 2.386700 23 6 0 -5.697932 -0.780537 -1.092164 24 6 0 3.945303 -0.575424 0.504093 25 6 0 -2.786479 3.642796 -0.416284 26 6 0 5.143798 -0.717368 1.213512 27 6 0 3.978009 -0.023381 -0.781867 28 6 0 6.346657 -0.308211 0.660803 29 6 0 5.176113 0.387192 -1.344913 30 6 0 6.366451 0.247955 -0.623243 31 6 0 7.610801 0.671941 -1.200531 32 1 0 -1.537705 -2.008194 1.047588 33 1 0 -0.294348 1.072331 1.085284 34 1 0 -1.710236 0.424358 1.946376 35 1 0 -0.148928 -2.172565 -1.672737 36 1 0 -1.807663 -2.710405 -1.333182 37 1 0 -0.435135 -3.531207 -0.567369 38 1 0 -0.997085 1.175235 -1.371411 39 1 0 -2.754315 0.001209 -2.537034 40 1 0 -5.985200 -1.234293 1.000740 41 1 0 -5.166127 -0.300248 -3.111886 42 1 0 -3.593559 2.113585 2.214393 43 1 0 3.090665 -1.315262 3.222513 44 1 0 -2.856919 4.391245 -1.192050 45 1 0 5.146241 -1.162925 2.202313 46 1 0 3.049903 0.079719 -1.331658 47 1 0 7.271356 -0.422578 1.214904 48 1 0 5.194724 0.816545 -2.340215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743282 4.676590 0.000000 4 O 4.605390 4.266534 6.290536 0.000000 5 N 5.066718 3.481441 6.087449 2.960042 0.000000 6 N 2.560455 5.323814 8.701384 3.096030 4.796493 7 N 5.960366 4.621199 6.403632 2.830846 1.353013 8 N 7.148891 4.674379 5.975317 4.776640 2.188781 9 N 9.351762 12.796483 15.735667 9.472029 11.021369 10 C 3.851073 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123267 6.368281 2.390936 3.829436 12 C 3.658195 2.931282 6.372476 2.405504 1.448654 13 C 5.009063 2.370808 4.132867 2.418775 2.855208 14 C 3.924394 4.149407 6.405572 2.812792 5.018130 15 C 1.746809 4.154143 7.832644 3.017664 4.305177 16 C 5.227572 1.353762 3.587325 3.733146 3.357730 17 C 6.243757 3.614425 3.609843 2.744777 3.626939 18 C 2.535818 6.239725 9.955894 4.363784 5.637299 19 C 6.533480 2.333978 2.342982 4.863180 4.387730 20 C 7.389973 4.108542 2.353320 4.132245 4.599196 21 C 5.931045 3.538595 5.813655 4.191214 1.341681 22 C 1.716823 5.997329 10.136341 5.113711 5.851175 23 C 7.488404 3.588989 1.339461 4.989020 4.894470 24 C 3.983694 7.611418 11.107695 5.144630 6.581733 25 C 7.093353 5.156902 6.301893 4.038373 2.088110 26 C 4.710919 8.714473 12.415246 6.526073 7.761027 27 C 4.967476 8.005189 11.027500 4.824549 6.581360 28 C 6.084588 9.979825 13.511967 7.437806 8.762369 29 C 6.286457 9.364412 12.243233 5.993450 7.732867 30 C 6.762838 10.273259 13.435576 7.210833 8.751271 31 C 8.194579 11.665107 14.695564 8.437731 9.987440 32 H 2.779036 2.381529 6.067900 3.302795 4.077923 33 H 3.339733 3.899869 7.421090 2.562092 2.075129 34 H 3.327044 2.309033 6.395692 3.350386 2.059503 35 H 4.385501 4.992462 6.959866 2.519687 5.193944 36 H 4.792732 3.969976 5.478153 3.099269 5.152522 37 H 3.834298 4.668202 7.096913 3.841212 5.928413 38 H 5.211141 4.581488 6.361591 0.972318 2.492375 39 H 6.448612 4.490774 4.494517 2.324289 3.866862 40 H 6.940292 2.571228 2.606957 5.834925 5.072639 41 H 8.342756 5.191402 2.596015 4.751949 5.410382 42 H 5.805439 3.106795 5.821959 4.844718 2.128836 43 H 2.454235 6.804470 11.093927 6.153104 6.665278 44 H 8.042134 6.160221 6.756823 4.640640 3.128827 45 H 4.446119 8.707996 12.661340 7.039736 8.055960 46 H 4.891284 7.368336 10.096524 3.867775 5.866050 47 H 6.788082 10.848364 14.510090 8.485792 9.698894 48 H 7.106961 9.826727 12.352712 6.131585 7.994580 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967706 2.255851 0.000000 9 N 7.609551 10.663850 12.730685 0.000000 10 C 3.197278 2.982271 4.422387 10.315739 0.000000 11 C 2.488972 4.473406 5.861990 10.038161 1.558814 12 C 3.532742 2.428373 3.602884 10.317886 1.548875 13 C 4.647932 3.362839 4.199081 11.764857 1.535959 14 C 3.030559 5.405571 6.924592 10.115388 2.552607 15 C 1.295926 4.929142 6.480436 8.866422 2.545180 16 C 5.505954 4.193982 4.366845 12.869806 2.575183 17 C 5.471196 3.661130 4.525523 12.154462 2.547077 18 C 1.378694 6.016326 7.784980 6.865582 4.404424 19 C 6.838839 5.091049 4.839895 14.169365 3.864693 20 C 6.810635 4.649419 4.983316 13.511654 3.841329 21 C 6.033587 2.199838 1.321850 12.262939 3.532235 22 C 2.313115 6.493636 7.967154 7.770315 4.786895 23 C 7.377819 5.257302 5.110477 14.437721 4.329266 24 C 2.456036 6.720778 8.646545 5.390158 5.504967 25 C 6.433116 1.322148 1.354853 11.768178 4.084448 26 C 3.735056 7.952298 9.793124 4.831895 6.808668 27 C 2.834901 6.440450 8.542281 4.834452 5.529404 28 C 4.871593 8.793507 10.714971 3.509023 7.898508 29 C 4.217821 7.448543 9.580855 3.511582 6.821636 30 C 5.066451 8.570422 10.619633 2.595381 7.905922 31 C 6.468037 9.698417 11.763461 1.159612 9.226419 32 H 3.327087 4.964037 5.975617 10.936277 2.141834 33 H 2.941026 2.716477 4.200889 9.325741 2.162367 34 H 3.963727 3.304068 3.917956 10.955875 2.197213 35 H 2.798403 5.327323 7.104876 9.326696 2.824709 36 H 4.063833 5.509711 6.830658 11.074525 2.769644 37 H 3.273941 6.411386 7.882693 10.188186 3.500171 38 H 3.758877 2.000153 4.091327 9.619183 1.934405 39 H 5.238665 3.566876 4.853688 11.448868 2.708104 40 H 7.575191 5.908151 5.357128 15.012323 4.726863 41 H 7.550842 5.240333 5.595357 13.920312 4.710303 42 H 6.355550 3.227543 2.150854 12.858512 3.921020 43 H 3.355244 7.340093 8.712098 7.736560 5.803124 44 H 7.158300 2.101011 2.148986 11.969087 4.924217 45 H 4.091359 8.411440 10.104207 5.634152 7.119312 46 H 2.461068 5.629322 7.798310 5.654204 4.722926 47 H 5.835866 9.773893 11.635217 3.488798 8.888258 48 H 4.850069 7.532976 9.721031 3.493037 7.133063 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908654 3.081558 0.000000 15 C 1.507025 2.892275 3.867348 2.493819 0.000000 16 C 3.173008 3.085693 1.393390 3.859410 4.490457 17 C 3.557835 3.644794 1.394750 3.618238 4.906227 18 C 3.671335 4.390781 5.883863 4.290997 2.217238 19 C 4.450753 4.387595 2.448620 4.880421 5.828772 20 C 4.735820 4.804302 2.438019 4.683206 6.161377 21 C 4.826911 2.529374 3.452429 6.031726 5.404838 22 C 3.915544 4.534753 6.174739 4.771415 2.436475 23 C 5.073289 5.078186 2.793414 5.202008 6.525057 24 C 4.936922 5.496873 7.012082 5.346368 3.584050 25 C 5.612065 3.472979 4.080613 6.529603 6.168957 26 C 6.158957 6.675984 8.318083 6.586641 4.723079 27 C 5.214415 5.678901 6.994708 5.425108 4.119271 28 C 7.350359 7.785793 9.413006 7.668701 5.971555 29 C 6.575382 6.946491 8.261463 6.692264 5.504191 30 C 7.531142 7.905163 9.390068 7.716527 6.299791 31 C 8.911608 9.227564 10.690921 9.029885 7.717183 32 H 1.093884 2.827326 2.628900 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175636 2.618886 34 H 2.743004 1.089171 2.866600 4.223855 3.054096 35 H 2.164646 4.179449 3.549300 1.090393 2.748823 36 H 2.171201 4.246901 2.712310 1.092620 3.446459 37 H 2.164334 4.705799 4.022621 1.092554 2.726856 38 H 3.222406 2.419335 2.720806 3.771891 3.750690 39 H 3.737923 3.885603 2.128409 3.606944 4.928006 40 H 5.167158 5.066207 3.424111 5.667707 6.473080 41 H 5.614698 5.714452 3.422377 5.379473 7.016628 42 H 4.981791 2.865564 3.745326 6.269486 5.555502 43 H 4.951032 5.405481 7.173819 5.815565 3.496365 44 H 6.468581 4.456011 4.879428 7.253672 7.021179 45 H 6.341023 6.897359 8.601457 6.865042 4.848797 46 H 4.564511 5.031239 6.130405 4.701215 3.713343 47 H 8.288517 8.712994 10.405923 8.628119 6.867542 48 H 7.040396 7.345966 8.495969 7.042662 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623591 6.791230 0.000000 19 C 1.383666 2.782515 7.985282 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491737 4.159064 6.818448 4.215539 4.791831 22 C 6.646805 7.273685 1.367406 8.001202 8.542298 23 C 2.365358 2.384783 8.629909 1.386162 1.385113 24 C 7.890919 7.762432 1.475678 9.245010 9.135359 25 C 4.666043 4.190025 7.299448 5.280026 4.851714 26 C 9.115349 9.127093 2.510762 10.481143 10.494476 27 C 8.058944 7.517308 2.482092 9.366389 8.896017 28 C 10.301885 10.113297 3.780892 11.660634 11.493863 29 C 9.375998 8.681280 3.761776 10.665404 10.048617 30 C 10.420925 9.916490 4.270238 11.746663 11.294455 31 C 11.767722 11.135088 5.705981 13.078527 12.502727 32 H 2.754503 3.835492 4.311138 3.979369 4.804540 33 H 4.136651 4.474069 3.596623 5.461207 5.726621 34 H 2.925431 4.168172 4.666886 4.207790 5.167320 35 H 4.583800 3.832178 4.100555 5.607190 4.993647 36 H 3.406214 2.990241 5.353784 4.191196 3.845346 37 H 4.579303 4.618847 4.323572 5.545378 5.575177 38 H 3.999835 2.888778 4.900281 5.050727 4.202146 39 H 3.348938 1.083056 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640569 1.082387 3.408843 41 H 3.838072 2.163536 8.897327 3.398482 1.083084 42 H 3.389127 4.640210 7.065952 4.039923 5.153731 43 H 7.562946 8.310613 2.211318 8.906870 9.566122 44 H 5.551204 4.730309 8.029459 6.047704 5.283379 45 H 9.256003 9.530183 2.741044 10.622084 10.870135 46 H 7.278572 6.543909 2.668203 8.543996 7.914399 47 H 11.243201 11.149538 4.656573 12.609549 12.527827 48 H 9.700024 8.750817 4.629251 10.935671 10.086043 21 22 23 24 25 21 C 0.000000 22 C 6.867623 0.000000 23 C 4.793881 8.835909 0.000000 24 C 7.817061 2.539588 9.776610 0.000000 25 C 2.088616 7.704304 5.338469 7.997336 0.000000 26 C 8.939014 3.035940 11.084370 1.399933 9.195465 27 C 7.884337 3.763271 9.710480 1.399827 7.702780 28 C 9.965375 4.416115 12.180646 2.421252 10.009234 29 C 9.027933 4.946908 10.939485 2.420815 8.652409 30 C 10.007049 5.211786 12.117220 2.794780 9.764421 31 C 11.236854 6.623738 13.388197 4.230548 10.841793 32 H 4.831080 4.224016 4.836649 5.693118 5.969594 33 H 3.243413 3.829506 6.113357 4.585577 3.882360 34 H 2.647159 4.489184 5.156183 5.921560 4.135071 35 H 6.336572 4.874084 5.750327 4.904302 6.507979 36 H 6.022239 5.793400 4.349330 6.405494 6.493223 37 H 6.910310 4.662604 5.961428 5.391932 7.551025 38 H 3.710278 5.646791 5.099117 5.568620 3.194223 39 H 4.615815 7.252673 3.371002 7.380098 4.214234 40 H 4.697729 8.506264 2.160709 9.964721 6.002147 41 H 5.603627 9.413100 2.143075 9.806590 5.336347 42 H 1.080393 6.910546 4.872130 8.184763 3.148067 43 H 7.604684 1.079786 9.805193 2.944075 8.506704 44 H 3.132450 8.545006 5.901581 8.591562 1.080254 45 H 9.156214 2.749302 11.340013 2.161333 9.637430 46 H 7.197681 4.021168 8.793294 2.144979 6.899042 47 H 10.865056 5.081478 13.177751 3.404591 10.970328 48 H 9.296471 5.885197 11.079633 3.404221 8.682673 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140805 8.074819 7.519127 8.387941 33 H 5.726508 4.789559 6.796251 6.025049 6.925669 34 H 6.987017 6.324549 8.191635 7.632546 8.477436 35 H 6.201692 4.737536 7.149395 5.917422 7.029261 36 H 7.666855 6.402972 8.731521 7.639919 8.721929 37 H 6.497210 5.641516 7.608470 6.887999 7.781180 38 H 6.926343 5.151292 7.762800 6.223350 7.459307 39 H 8.772864 6.957400 9.651404 8.028812 9.322653 40 H 11.143029 10.193603 12.371253 11.519818 12.545823 41 H 11.188281 9.440386 12.115175 10.514595 11.810768 42 H 9.238911 8.418602 10.348268 9.620616 10.523049 43 H 2.934096 4.300163 4.263567 5.301776 5.288124 44 H 9.792657 8.146989 10.498751 8.976938 10.127238 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238728 3.322197 0.000000 34 H 9.841039 2.599019 1.779351 0.000000 35 H 8.278139 3.058740 4.261125 4.720135 0.000000 36 H 10.008263 2.496807 4.737953 4.537812 1.776506 37 H 9.099695 2.478571 4.893225 4.857087 1.774729 38 H 8.624280 4.034606 2.557300 3.475646 3.466689 39 H 10.472429 4.285715 4.507764 4.622783 3.501478 40 H 13.904337 4.514569 6.141129 4.681952 6.487674 41 H 12.955630 5.777868 6.575291 6.168814 5.545179 42 H 11.801599 4.751530 3.639216 2.544058 6.733971 43 H 6.629022 5.160645 4.661186 5.263407 5.932403 44 H 11.108847 6.907179 4.771605 5.186597 7.116733 45 H 4.584773 6.835422 5.986996 7.042460 6.638840 46 H 4.601056 5.573718 4.243924 5.789922 3.927039 47 H 2.673484 8.952190 7.713068 9.051041 8.152394 48 H 2.675299 8.048723 6.475290 8.136777 6.159133 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969471 4.807585 0.000000 39 H 3.114203 4.662203 2.413477 0.000000 40 H 5.007786 6.207898 6.026128 4.947820 0.000000 41 H 4.500214 6.268648 4.752601 2.497633 4.296163 42 H 6.248648 7.041131 4.525503 5.267117 4.289661 43 H 6.833330 5.630710 6.634487 8.310793 9.344205 44 H 7.180131 8.307858 3.719392 4.592594 6.800084 45 H 7.953062 6.665708 7.481908 9.286302 11.196332 46 H 5.601851 5.076260 4.192832 5.928578 9.423364 47 H 9.703374 8.498828 8.809605 10.713109 13.283111 48 H 7.904866 7.330842 6.277399 7.993168 11.847304 41 42 43 44 45 41 H 0.000000 42 H 6.055478 0.000000 43 H 10.456074 7.579720 0.000000 44 H 5.570307 4.163439 9.350205 0.000000 45 H 11.633137 9.333797 2.299871 10.316059 0.000000 46 H 8.415268 7.800428 4.763203 7.314321 4.292755 47 H 13.169171 11.201673 4.722876 11.469450 2.457479 48 H 10.449399 9.983020 6.317880 8.884015 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407208505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985498583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000068 -0.000001888 -0.000001194 2 9 0.000000038 -0.000001240 -0.000000537 3 9 -0.000000052 0.000000950 -0.000000218 4 8 0.000000053 0.000000819 0.000000270 5 7 -0.000000108 -0.000000700 0.000001370 6 7 0.000000253 -0.000000194 -0.000000769 7 7 0.000000023 0.000000281 0.000001843 8 7 0.000000075 -0.000000410 0.000002855 9 7 0.000000022 0.000001264 0.000000316 10 6 0.000000037 0.000000065 -0.000000034 11 6 -0.000000083 -0.000000206 -0.000000993 12 6 0.000000182 -0.000000763 0.000000666 13 6 -0.000000032 0.000000416 -0.000000188 14 6 0.000000015 0.000000522 -0.000001803 15 6 0.000000053 -0.000000623 -0.000000851 16 6 0.000000006 -0.000000409 0.000000074 17 6 -0.000000180 0.000001236 -0.000000015 18 6 -0.000000123 -0.000000712 -0.000000884 19 6 0.000000063 -0.000000174 -0.000000316 20 6 -0.000000107 0.000001461 0.000000055 21 6 0.000000057 -0.000000688 0.000002103 22 6 0.000000210 -0.000001731 -0.000000940 23 6 -0.000000032 0.000000781 -0.000000360 24 6 0.000000030 -0.000000378 -0.000000509 25 6 -0.000000155 0.000000139 0.000003026 26 6 0.000000105 -0.000000835 -0.000000687 27 6 -0.000000046 0.000000506 -0.000000215 28 6 0.000000020 -0.000000511 -0.000000432 29 6 0.000000018 0.000000958 0.000000156 30 6 0.000000067 0.000000542 -0.000000191 31 6 -0.000000383 0.000000692 0.000000276 32 1 0.000000082 -0.000000758 -0.000001275 33 1 0.000000094 -0.000000787 0.000000895 34 1 0.000000022 -0.000001481 0.000000509 35 1 -0.000000064 0.000001186 -0.000001464 36 1 -0.000000015 0.000000930 -0.000001723 37 1 -0.000000032 0.000000418 -0.000002381 38 1 -0.000000160 0.000000982 0.000001001 39 1 -0.000000110 0.000001736 0.000000227 40 1 0.000000035 -0.000000731 -0.000000478 41 1 -0.000000147 0.000002152 0.000000137 42 1 0.000000108 -0.000001541 0.000001710 43 1 0.000000148 -0.000002274 -0.000001042 44 1 -0.000000048 0.000000788 0.000003310 45 1 0.000000121 -0.000001560 -0.000001065 46 1 -0.000000046 0.000000950 -0.000000005 47 1 0.000000057 -0.000000855 -0.000000611 48 1 -0.000000135 0.000001674 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000066 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 19 103 DE= 2.73D-11 DEPred=-4.23D-11 R=-6.45D-01 Trust test=-6.45D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00200 0.00287 0.00367 0.00401 0.00634 Eigenvalues --- 0.00803 0.01040 0.01227 0.01513 0.01635 Eigenvalues --- 0.01784 0.01858 0.02044 0.02100 0.02108 Eigenvalues --- 0.02151 0.02164 0.02183 0.02200 0.02210 Eigenvalues --- 0.02213 0.02226 0.02246 0.02263 0.02275 Eigenvalues --- 0.02286 0.02314 0.02348 0.02455 0.02508 Eigenvalues --- 0.02585 0.02876 0.03222 0.03644 0.03877 Eigenvalues --- 0.04957 0.05151 0.05378 0.05583 0.05633 Eigenvalues --- 0.05704 0.05883 0.06414 0.06527 0.07014 Eigenvalues --- 0.08155 0.08221 0.08375 0.09437 0.12375 Eigenvalues --- 0.14000 0.14808 0.15232 0.15911 0.15988 Eigenvalues --- 0.15999 0.16001 0.16005 0.16007 0.16018 Eigenvalues --- 0.16035 0.16136 0.16178 0.16411 0.17155 Eigenvalues --- 0.18322 0.19061 0.20752 0.21910 0.22191 Eigenvalues --- 0.22772 0.22906 0.23117 0.23966 0.24178 Eigenvalues --- 0.24253 0.24653 0.24721 0.24993 0.25057 Eigenvalues --- 0.25343 0.25848 0.25959 0.26863 0.27707 Eigenvalues --- 0.28537 0.29658 0.30360 0.31354 0.31877 Eigenvalues --- 0.32552 0.32989 0.33436 0.34303 0.34525 Eigenvalues --- 0.34598 0.34794 0.34881 0.34970 0.35136 Eigenvalues --- 0.35447 0.35490 0.35531 0.35625 0.35688 Eigenvalues --- 0.35766 0.35838 0.35974 0.36094 0.36419 Eigenvalues --- 0.36760 0.40362 0.41358 0.42219 0.42646 Eigenvalues --- 0.43151 0.43807 0.44649 0.45768 0.46663 Eigenvalues --- 0.46695 0.47085 0.47470 0.47854 0.47884 Eigenvalues --- 0.48004 0.49477 0.49773 0.51371 0.51988 Eigenvalues --- 0.52778 0.53425 0.54855 0.55931 0.60865 Eigenvalues --- 0.63156 0.65516 1.28260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.62432613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00378214D-03 Quartic linear search produced a step of -0.73749. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63312 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 -0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 0.00000 -0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 0.00000 -0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 -0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 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-3.14038 D119 3.13286 0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.130909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716848 2.594901 2 9 0 -3.549016 -0.961877 1.776660 3 9 0 -6.994105 -0.947376 -1.385877 4 8 0 -0.814748 0.224934 -1.275973 5 7 0 -2.101913 2.015408 0.698685 6 7 0 1.550928 -1.060910 0.252295 7 7 0 -1.836216 2.723541 -0.423187 8 7 0 -3.642108 3.569134 0.631606 9 7 0 8.616255 1.014729 -1.665555 10 6 0 -1.510494 -0.227553 -0.142384 11 6 0 -0.881036 -1.589878 0.279224 12 6 0 -1.350835 0.812444 0.994247 13 6 0 -2.997671 -0.432032 -0.467446 14 6 0 -0.814493 -2.562921 -0.902282 15 6 0 0.484313 -1.420823 0.894339 16 6 0 -3.942819 -0.785180 0.493551 17 6 0 -3.470369 -0.263543 -1.768790 18 6 0 2.651576 -0.990961 1.079627 19 6 0 -5.287139 -0.963911 0.218978 20 6 0 -4.810633 -0.433425 -2.097508 21 6 0 -3.185556 2.525991 1.302948 22 6 0 2.407050 -1.309660 2.386699 23 6 0 -5.697938 -0.780541 -1.092153 24 6 0 3.945299 -0.575421 0.504097 25 6 0 -2.786476 3.642798 -0.416294 26 6 0 5.143796 -0.717389 1.213508 27 6 0 3.978003 -0.023350 -0.781851 28 6 0 6.346655 -0.308228 0.660803 29 6 0 5.176107 0.387227 -1.344893 30 6 0 6.366447 0.247967 -0.623230 31 6 0 7.610798 0.671957 -1.200514 32 1 0 -1.537709 -2.008198 1.047580 33 1 0 -0.294339 1.072328 1.085261 34 1 0 -1.710225 0.424360 1.946361 35 1 0 -0.148921 -2.172580 -1.672739 36 1 0 -1.807660 -2.710412 -1.333192 37 1 0 -0.435140 -3.531218 -0.567369 38 1 0 -0.997101 1.175217 -1.371441 39 1 0 -2.754324 0.001180 -2.537043 40 1 0 -5.985199 -1.234274 1.000757 41 1 0 -5.166140 -0.300276 -3.111883 42 1 0 -3.593501 2.113628 2.214423 43 1 0 3.090658 -1.315266 3.222513 44 1 0 -2.856926 4.391240 -1.192064 45 1 0 5.146239 -1.162971 2.202299 46 1 0 3.049895 0.079767 -1.331636 47 1 0 7.271355 -0.422615 1.214897 48 1 0 5.194716 0.816602 -2.340186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743274 4.676589 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066722 3.481431 6.087448 2.960045 0.000000 6 N 2.560455 5.323808 8.701385 3.096034 4.796483 7 N 5.960379 4.621181 6.403610 2.830844 1.353013 8 N 7.148888 4.674385 5.975365 4.776661 2.188781 9 N 9.351761 12.796470 15.735674 9.472031 11.021349 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836572 3.123271 6.368280 2.390936 3.829436 12 C 3.658199 2.931277 6.372476 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149420 6.405580 2.812789 5.018131 15 C 1.746808 4.154139 7.832642 3.017669 4.305175 16 C 5.227566 1.353762 3.587325 3.733146 3.357724 17 C 6.243756 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239716 9.955892 4.363789 5.637290 19 C 6.533473 2.333978 2.342982 4.863180 4.387725 20 C 7.389969 4.108542 2.353320 4.132245 4.599200 21 C 5.931038 3.538605 5.813699 4.191231 1.341681 22 C 1.716823 5.997318 10.136335 5.113719 5.851172 23 C 7.488397 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611408 11.107696 5.144634 6.581720 25 C 7.093360 5.156893 6.301899 4.038385 2.088110 26 C 4.710919 8.714465 12.415246 6.526081 7.761026 27 C 4.967476 8.005175 11.027503 4.824548 6.581330 28 C 6.084588 9.979815 13.511969 7.437813 8.762365 29 C 6.286457 9.364398 12.243239 5.993449 7.732837 30 C 6.762837 10.273247 13.435580 7.210836 8.751253 31 C 8.194578 11.665094 14.695570 8.437733 9.987421 32 H 2.779037 2.381534 6.067892 3.302794 4.077924 33 H 3.339743 3.899865 7.421091 2.562094 2.075130 34 H 3.327042 2.309026 6.395690 3.350386 2.059502 35 H 4.385496 4.992475 6.959882 2.519687 5.193946 36 H 4.792731 3.969997 5.478164 3.099259 5.152522 37 H 3.834293 4.668212 7.096916 3.841211 5.928413 38 H 5.211159 4.581483 6.361577 0.972319 2.492379 39 H 6.448613 4.490774 4.494517 2.324289 3.866871 40 H 6.940282 2.571228 2.606957 5.834925 5.072631 41 H 8.342752 5.191402 2.596015 4.751949 5.410388 42 H 5.805423 3.106822 5.822028 4.844739 2.128836 43 H 2.454236 6.804458 11.093920 6.153112 6.665276 44 H 8.042144 6.160210 6.756821 4.640651 3.128827 45 H 4.446119 8.707989 12.661336 7.039745 8.055970 46 H 4.891283 7.368321 10.096529 3.867768 5.866007 47 H 6.788082 10.848356 14.510092 8.485801 9.698897 48 H 7.106960 9.826712 12.352720 6.131581 7.994541 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609551 10.663849 12.730648 0.000000 10 C 3.197275 2.982264 4.422406 10.315734 0.000000 11 C 2.488972 4.473403 5.862005 10.038161 1.558814 12 C 3.532730 2.428374 3.602885 10.317866 1.548875 13 C 4.647932 3.362823 4.199113 11.764857 1.535959 14 C 3.030561 5.405564 6.924617 10.115393 2.552608 15 C 1.295926 4.929146 6.480436 8.866422 2.545181 16 C 5.505951 4.193961 4.366868 12.869801 2.575183 17 C 5.471198 3.661117 4.525573 12.154469 2.547077 18 C 1.378694 6.016332 7.784963 6.865581 4.404422 19 C 6.838837 5.091027 4.839927 14.169363 3.864693 20 C 6.810637 4.649402 4.983372 13.511664 3.841329 21 C 6.033574 2.199837 1.321850 12.262898 3.532254 22 C 2.313115 6.493648 7.967138 7.770313 4.786895 23 C 7.377819 5.257281 5.110524 14.437725 4.329266 24 C 2.456036 6.720783 8.646522 5.390158 5.504964 25 C 6.433115 1.322148 1.354853 11.768164 4.084455 26 C 3.735054 7.952316 9.793110 4.831895 6.808668 27 C 2.834904 6.440434 8.542242 4.834452 5.529396 28 C 4.871592 8.793523 10.714952 3.509023 7.898507 29 C 4.217823 7.448528 9.580814 3.511581 6.821629 30 C 5.066451 8.570423 10.619601 2.595381 7.905918 31 C 6.468037 9.698417 11.763426 1.159612 9.226415 32 H 3.327088 4.964032 5.975631 10.936278 2.141833 33 H 2.941012 2.716487 4.200881 9.325717 2.162368 34 H 3.963712 3.304068 3.917953 10.955851 2.197211 35 H 2.798402 5.327321 7.104903 9.326698 2.824712 36 H 4.063834 5.509698 6.830690 11.074527 2.769643 37 H 3.273948 6.411381 7.882714 10.188199 3.500171 38 H 3.758888 2.000152 4.091344 9.619193 1.934404 39 H 5.238668 3.566870 4.853740 11.448880 2.708103 40 H 7.575188 5.908128 5.357152 15.012318 4.726863 41 H 7.550845 5.240319 5.595419 13.920327 4.710303 42 H 6.355532 3.227542 2.150854 12.858458 3.921043 43 H 3.355244 7.340107 8.712078 7.736557 5.803125 44 H 7.158303 2.101011 2.148986 11.969082 4.924222 45 H 4.091355 8.411469 10.104204 5.634153 7.119315 46 H 2.461074 5.629289 7.798263 5.654204 4.722914 47 H 5.835864 9.773917 11.635204 3.488798 8.888259 48 H 4.850072 7.532948 9.720980 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867347 2.493818 0.000000 16 C 3.173010 3.085690 1.393390 3.859422 4.490454 17 C 3.557832 3.644797 1.394750 3.618239 4.906227 18 C 3.671335 4.390770 5.883862 4.290997 2.217237 19 C 4.450754 4.387593 2.448620 4.880432 5.828769 20 C 4.735817 4.804304 2.438019 4.683209 6.161376 21 C 4.826924 2.529375 3.452462 6.031749 5.404835 22 C 3.915544 4.534749 6.174737 4.771414 2.436475 23 C 5.073288 5.078185 2.793414 5.202016 6.525055 24 C 4.936922 5.496858 7.012081 5.346370 3.584050 25 C 5.612072 3.472981 4.080620 6.529613 6.168961 26 C 6.158954 6.675979 8.318083 6.586635 4.723078 27 C 5.214417 5.678873 6.994705 5.425121 4.119273 28 C 7.350357 7.785785 9.413007 7.668697 5.971554 29 C 6.575384 6.946463 8.261461 6.692276 5.504192 30 C 7.531142 7.905144 9.390067 7.716531 6.299791 31 C 8.911608 9.227544 10.690920 9.029889 7.717183 32 H 1.093884 2.827329 2.628895 2.152375 2.111177 33 H 2.842754 1.091791 3.461502 4.175634 2.618884 34 H 2.743001 1.089171 2.866598 4.223855 3.054087 35 H 2.164646 4.179447 3.549312 1.090393 2.748820 36 H 2.171201 4.246902 2.712316 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222408 2.419341 2.720797 3.771886 3.750702 39 H 3.737918 3.885606 2.128408 3.606938 4.928006 40 H 5.167160 5.066204 3.424111 5.667721 6.473076 41 H 5.614694 5.714455 3.422377 5.379473 7.016627 42 H 4.981809 2.865564 3.745373 6.269517 5.555496 43 H 4.951032 5.405477 7.173817 5.815564 3.496366 44 H 6.468586 4.456013 4.879430 7.253680 7.021185 45 H 6.341018 6.897364 8.601457 6.865027 4.848793 46 H 4.564515 5.031199 6.130400 4.701238 3.713346 47 H 8.288514 8.712992 10.405924 8.628111 6.867541 48 H 7.040399 7.345931 8.495967 7.042680 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491765 4.159109 6.818426 4.215574 4.791880 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890914 7.762436 1.475678 9.245006 9.135363 25 C 4.666041 4.190043 7.299447 5.280024 4.851730 26 C 9.115345 9.127098 2.510761 10.481139 10.494480 27 C 8.058937 7.517312 2.482092 9.366385 8.896023 28 C 10.301881 10.113302 3.780892 11.660631 11.493869 29 C 9.375992 8.681286 3.761775 10.665401 10.048625 30 C 10.420919 9.916496 4.270237 11.746660 11.294463 31 C 11.767717 11.135095 5.705981 13.078524 12.502736 32 H 2.754501 3.835483 4.311138 3.979365 4.804531 33 H 4.136649 4.474072 3.596611 5.461206 5.726623 34 H 2.925426 4.168173 4.666870 4.207786 5.167320 35 H 4.583815 3.832188 4.100552 5.607206 4.993660 36 H 3.406232 2.990236 5.353784 4.191213 3.845347 37 H 4.579311 4.618844 4.323577 5.545385 5.575175 38 H 3.999826 2.888766 4.900297 5.050715 4.202133 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389176 4.640268 7.065920 4.039983 5.153798 43 H 7.562938 8.310614 2.211318 8.906861 9.566121 44 H 5.551198 4.730321 8.029463 6.047696 5.283389 45 H 9.255999 9.530186 2.741043 10.622079 10.870136 46 H 7.278564 6.543913 2.668203 8.543992 7.914406 47 H 11.243198 11.149544 4.656573 12.609546 12.527832 48 H 9.700017 8.750824 4.629251 10.935668 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793926 8.835905 0.000000 24 C 7.817033 2.539588 9.776610 0.000000 25 C 2.088616 7.704305 5.338476 7.997330 0.000000 26 C 8.938994 3.035941 11.084370 1.399933 9.195472 27 C 7.884295 3.763269 9.710482 1.399827 7.702757 28 C 9.965350 4.416115 12.180647 2.421252 10.009238 29 C 9.027888 4.946906 10.939489 2.420815 8.652385 30 C 10.007013 5.211784 12.117223 2.794779 9.764410 31 C 11.236815 6.623737 13.388201 4.230548 10.841780 32 H 4.831095 4.224017 4.836642 5.693118 5.969598 33 H 3.243402 3.829505 6.113357 4.585560 3.882361 34 H 2.647156 4.489173 5.156181 5.921540 4.135070 35 H 6.336594 4.874080 5.750343 4.904301 6.507993 36 H 6.022270 5.793399 4.349341 6.405494 6.493232 37 H 6.910328 4.662604 5.961431 5.391940 7.551033 38 H 3.710294 5.646811 5.099103 5.568635 3.194233 39 H 4.615859 7.252677 3.371002 7.380105 4.214260 40 H 4.697756 8.506254 2.160709 9.964715 6.002141 41 H 5.603679 9.413101 2.143075 9.806596 5.336368 42 H 1.080393 6.910512 4.872198 8.184723 3.148067 43 H 7.604659 1.079786 9.805187 2.944073 8.506705 44 H 3.132450 8.545014 5.901580 8.591563 1.080254 45 H 9.156204 2.749305 11.340011 2.161333 9.637448 46 H 7.197630 4.021165 8.793296 2.144979 6.899005 47 H 10.865036 5.081480 13.177753 3.404590 10.970339 48 H 9.296418 5.885194 11.079638 3.404221 8.682637 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140807 8.074818 7.519129 8.387941 33 H 5.726504 4.789523 6.796242 6.025014 6.925647 34 H 6.987007 6.324518 8.191622 7.632516 8.477414 35 H 6.201681 4.737549 7.149387 5.917433 7.029262 36 H 7.666848 6.402982 8.731515 7.639929 8.721931 37 H 6.497205 5.641539 7.608470 6.888022 7.781192 38 H 6.926365 5.151295 7.762821 6.223353 7.459320 39 H 8.772872 6.957408 9.651413 8.028822 9.322663 40 H 11.143023 10.193597 12.371247 11.519813 12.545817 41 H 11.188287 9.440396 12.115184 10.514608 11.810780 42 H 9.238876 8.418551 10.348228 9.620561 10.522999 43 H 2.934098 4.300158 4.263567 5.301771 5.288122 44 H 9.792673 8.146972 10.498764 8.976920 10.127235 45 H 1.084553 3.401273 2.132555 3.871250 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238705 3.322202 0.000000 34 H 9.841016 2.599021 1.779351 0.000000 35 H 8.278141 3.058740 4.261119 4.720133 0.000000 36 H 10.008265 2.496808 4.737951 4.537814 1.776506 37 H 9.099707 2.478569 4.893224 4.857085 1.774729 38 H 8.624292 4.034606 2.557312 3.475650 3.466689 39 H 10.472440 4.285706 4.507767 4.622784 3.501483 40 H 13.904331 4.514567 6.141127 4.681948 6.487692 41 H 12.955643 5.777858 6.575294 6.168814 5.545191 42 H 11.801547 4.751553 3.639200 2.544054 6.733999 43 H 6.629019 5.160646 4.661187 5.263397 5.932399 44 H 11.108843 6.907182 4.771608 5.186596 7.116746 45 H 4.584773 6.835418 5.987005 7.042459 6.638821 46 H 4.601056 5.573722 4.243874 5.789883 3.927065 47 H 2.673484 8.952189 7.713066 9.051033 8.152381 48 H 2.675298 8.048727 6.475246 8.136741 6.159152 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807583 0.000000 39 H 3.114188 4.662196 2.413467 0.000000 40 H 5.007807 6.207908 6.026117 4.947820 0.000000 41 H 4.500210 6.268644 4.752588 2.497633 4.296163 42 H 6.248693 7.041157 4.525520 5.267170 4.289715 43 H 6.833330 5.630710 6.634508 8.310796 9.344193 44 H 7.180136 8.307866 3.719400 4.592616 6.800071 45 H 7.953048 6.665691 7.481936 9.286307 11.196325 46 H 5.601870 5.076296 4.192824 5.928587 9.423358 47 H 9.703365 8.498821 8.809630 10.713118 13.283105 48 H 7.904881 7.330873 6.277394 7.993179 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055548 0.000000 43 H 10.456074 7.579679 0.000000 44 H 5.570322 4.163439 9.350213 0.000000 45 H 11.633139 9.333772 2.299879 10.316085 0.000000 46 H 8.415280 7.800373 4.763198 7.314288 4.292755 47 H 13.169179 11.201637 4.722878 11.469471 2.457480 48 H 10.449415 9.982960 6.317875 8.883984 4.955323 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403237532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981528326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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= -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2401 919. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3517 3022. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000154 -0.000001815 -0.000001206 2 9 0.000000088 -0.000001259 -0.000000388 3 9 -0.000000124 0.000000954 -0.000000246 4 8 -0.000000128 0.000000963 0.000000300 5 7 0.000000207 -0.000000365 0.000001591 6 7 -0.000000004 -0.000000228 -0.000000799 7 7 -0.000000048 0.000000391 0.000002186 8 7 -0.000000074 -0.000000456 0.000002759 9 7 -0.000000010 0.000001260 0.000000331 10 6 -0.000000138 0.000000064 -0.000000001 11 6 0.000000029 -0.000000120 -0.000001037 12 6 -0.000000051 -0.000000786 0.000000619 13 6 -0.000000088 0.000000253 -0.000000166 14 6 -0.000000076 0.000000632 -0.000001717 15 6 0.000000082 -0.000000609 -0.000000964 16 6 0.000000133 -0.000000429 -0.000000427 17 6 -0.000000044 0.000001291 0.000000198 18 6 0.000000025 -0.000000738 -0.000000735 19 6 0.000000000 -0.000000160 -0.000000286 20 6 -0.000000078 0.000001447 -0.000000000 21 6 -0.000000015 -0.000001110 0.000002002 22 6 0.000000142 -0.000001804 -0.000000957 23 6 -0.000000026 0.000000753 -0.000000261 24 6 0.000000028 -0.000000387 -0.000000583 25 6 0.000000124 0.000000144 0.000002697 26 6 0.000000127 -0.000000789 -0.000000698 27 6 -0.000000028 0.000000464 -0.000000188 28 6 0.000000039 -0.000000287 -0.000000753 29 6 0.000000263 0.000000885 0.000000213 30 6 0.000000149 0.000000509 -0.000000120 31 6 -0.000000552 0.000000635 0.000000366 32 1 0.000000110 -0.000000789 -0.000001215 33 1 0.000000077 -0.000000844 0.000000774 34 1 0.000000128 -0.000001354 0.000000517 35 1 -0.000000083 0.000001172 -0.000001454 36 1 -0.000000033 0.000000918 -0.000001740 37 1 -0.000000008 0.000000383 -0.000002407 38 1 0.000000037 0.000000918 0.000001059 39 1 -0.000000181 0.000001718 0.000000222 40 1 0.000000036 -0.000000730 -0.000000487 41 1 -0.000000162 0.000002166 0.000000131 42 1 0.000000098 -0.000001577 0.000001781 43 1 0.000000144 -0.000002294 -0.000001028 44 1 -0.000000109 0.000000829 0.000003306 45 1 0.000000095 -0.000001499 -0.000000976 46 1 -0.000000103 0.000000879 -0.000000044 47 1 -0.000000009 -0.000000789 -0.000000586 48 1 -0.000000142 0.000001590 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000087 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 19 104 DE= 1.82D-12 DEPred=-2.13D-11 R=-8.54D-02 Trust test=-8.54D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00057 0.00292 0.00324 0.00513 0.00666 Eigenvalues --- 0.00783 0.01055 0.01218 0.01515 0.01637 Eigenvalues --- 0.01844 0.01870 0.02047 0.02099 0.02107 Eigenvalues --- 0.02151 0.02165 0.02184 0.02202 0.02210 Eigenvalues --- 0.02216 0.02230 0.02248 0.02264 0.02279 Eigenvalues --- 0.02286 0.02313 0.02338 0.02418 0.02512 Eigenvalues --- 0.02589 0.02859 0.03283 0.03701 0.03882 Eigenvalues --- 0.04973 0.05126 0.05366 0.05603 0.05633 Eigenvalues --- 0.05708 0.05872 0.06430 0.06437 0.07105 Eigenvalues --- 0.08131 0.08230 0.08373 0.09440 0.12420 Eigenvalues --- 0.13993 0.15182 0.15283 0.15931 0.15997 Eigenvalues --- 0.15999 0.16001 0.16008 0.16015 0.16019 Eigenvalues --- 0.16034 0.16169 0.16179 0.16587 0.17201 Eigenvalues --- 0.18107 0.19080 0.21054 0.21920 0.22427 Eigenvalues --- 0.22781 0.22936 0.23554 0.23953 0.24166 Eigenvalues --- 0.24304 0.24700 0.24816 0.24993 0.25074 Eigenvalues --- 0.25397 0.25919 0.25995 0.26965 0.27789 Eigenvalues --- 0.29017 0.30055 0.30735 0.31576 0.31854 Eigenvalues --- 0.32626 0.33012 0.33922 0.34505 0.34580 Eigenvalues --- 0.34624 0.34855 0.34911 0.34935 0.35223 Eigenvalues --- 0.35459 0.35503 0.35526 0.35650 0.35692 Eigenvalues --- 0.35847 0.35961 0.36020 0.36122 0.36552 Eigenvalues --- 0.37104 0.41153 0.41413 0.42597 0.42695 Eigenvalues --- 0.43497 0.43798 0.44649 0.45972 0.46674 Eigenvalues --- 0.46708 0.47066 0.47471 0.47830 0.47893 Eigenvalues --- 0.47992 0.49684 0.50687 0.51584 0.52301 Eigenvalues --- 0.53175 0.53551 0.54824 0.55964 0.61120 Eigenvalues --- 0.63293 0.65932 1.28399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.90334597D-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: 0.12405 0.87595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 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-3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.282745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716868 2.594893 2 9 0 -3.549013 -0.961875 1.776663 3 9 0 -6.994113 -0.947354 -1.385862 4 8 0 -0.814749 0.224927 -1.275978 5 7 0 -2.101902 2.015404 0.698682 6 7 0 1.550927 -1.060919 0.252291 7 7 0 -1.836207 2.723534 -0.423192 8 7 0 -3.642091 3.569136 0.631608 9 7 0 8.616247 1.014761 -1.665540 10 6 0 -1.510494 -0.227560 -0.142388 11 6 0 -0.881038 -1.589886 0.279216 12 6 0 -1.350827 0.812436 0.994242 13 6 0 -2.997672 -0.432033 -0.467446 14 6 0 -0.814495 -2.562927 -0.902291 15 6 0 0.484312 -1.420835 0.894332 16 6 0 -3.942820 -0.785176 0.493555 17 6 0 -3.470374 -0.263541 -1.768788 18 6 0 2.651574 -0.990972 1.079624 19 6 0 -5.287141 -0.963900 0.218986 20 6 0 -4.810640 -0.433415 -2.097501 21 6 0 -3.185539 2.525991 1.302950 22 6 0 2.407047 -1.309679 2.386694 23 6 0 -5.697944 -0.780526 -1.092143 24 6 0 3.945296 -0.575425 0.504097 25 6 0 -2.786464 3.642794 -0.416296 26 6 0 5.143789 -0.717363 1.213520 27 6 0 3.978003 -0.023376 -0.781861 28 6 0 6.346647 -0.308194 0.660818 29 6 0 5.176106 0.387210 -1.344899 30 6 0 6.366442 0.247980 -0.623224 31 6 0 7.610790 0.671980 -1.200504 32 1 0 -1.537711 -2.008208 1.047572 33 1 0 -0.294330 1.072315 1.085253 34 1 0 -1.710216 0.424354 1.946358 35 1 0 -0.148922 -2.172584 -1.672748 36 1 0 -1.807663 -2.710416 -1.333202 37 1 0 -0.435144 -3.531224 -0.567380 38 1 0 -0.997098 1.175210 -1.371443 39 1 0 -2.754331 0.001179 -2.537043 40 1 0 -5.985200 -1.234258 1.000767 41 1 0 -5.166150 -0.300264 -3.111875 42 1 0 -3.593481 2.113632 2.214428 43 1 0 3.090655 -1.315290 3.222509 44 1 0 -2.856915 4.391235 -1.192068 45 1 0 5.146231 -1.162925 2.202319 46 1 0 3.049898 0.079720 -1.331654 47 1 0 7.271344 -0.422556 1.214922 48 1 0 5.194717 0.816569 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743272 4.676589 0.000000 4 O 4.605402 4.266534 6.290537 0.000000 5 N 5.066724 3.481431 6.087445 2.960043 0.000000 6 N 2.560455 5.323806 8.701388 3.096035 4.796476 7 N 5.960382 4.621180 6.403604 2.830841 1.353013 8 N 7.148889 4.674385 5.975359 4.776660 2.188781 9 N 9.351761 12.796460 15.735674 9.472026 11.021322 10 C 3.851077 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123273 6.368282 2.390936 3.829436 12 C 3.658200 2.931277 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924389 4.149427 6.405590 2.812787 5.018131 15 C 1.746808 4.154138 7.832643 3.017671 4.305173 16 C 5.227563 1.353762 3.587325 3.733146 3.357723 17 C 6.243756 3.614426 3.609843 2.744778 3.626943 18 C 2.535818 6.239711 9.955893 4.363791 5.637281 19 C 6.533470 2.333978 2.342982 4.863180 4.387722 20 C 7.389969 4.108542 2.353320 4.132246 4.599198 21 C 5.931038 3.538606 5.813697 4.191230 1.341681 22 C 1.716823 5.997313 10.136334 5.113722 5.851169 23 C 7.488395 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611402 11.107697 5.144634 6.581706 25 C 7.093362 5.156892 6.301891 4.038382 2.088110 26 C 4.710919 8.714455 12.415247 6.526078 7.760999 27 C 4.967476 8.005173 11.027506 4.824550 6.581328 28 C 6.084588 9.979804 13.511969 7.437809 8.762335 29 C 6.286457 9.364394 12.243241 5.993449 7.732828 30 C 6.762838 10.273239 13.435581 7.210833 8.751232 31 C 8.194578 11.665085 14.695571 8.437729 9.987396 32 H 2.779035 2.381537 6.067894 3.302794 4.077926 33 H 3.339746 3.899864 7.421089 2.562092 2.075131 34 H 3.327041 2.309026 6.395689 3.350385 2.059502 35 H 4.385494 4.992480 6.959894 2.519684 5.193944 36 H 4.792730 3.970007 5.478177 3.099256 5.152524 37 H 3.834290 4.668219 7.096927 3.841209 5.928413 38 H 5.211160 4.581482 6.361577 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324290 3.866870 40 H 6.940279 2.571228 2.606956 5.834926 5.072629 41 H 8.342752 5.191403 2.596015 4.751950 5.410386 42 H 5.805422 3.106825 5.822029 4.844739 2.128836 43 H 2.454235 6.804451 11.093917 6.153116 6.665272 44 H 8.042147 6.160207 6.756811 4.640648 3.128827 45 H 4.446119 8.707977 12.661337 7.039742 8.055937 46 H 4.891284 7.368322 10.096532 3.867774 5.866019 47 H 6.788082 10.848343 14.510091 8.485795 9.698860 48 H 7.106961 9.826710 12.352723 6.131581 7.994539 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609551 10.663823 12.730615 0.000000 10 C 3.197274 2.982263 4.422405 10.315727 0.000000 11 C 2.488973 4.473401 5.862005 10.038161 1.558814 12 C 3.532723 2.428375 3.602885 10.317846 1.548875 13 C 4.647932 3.362820 4.199112 11.764853 1.535959 14 C 3.030563 5.405561 6.924618 10.115399 2.552608 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505951 4.193959 4.366867 12.869795 2.575183 17 C 5.471201 3.661113 4.525571 12.154469 2.547077 18 C 1.378694 6.016327 7.784954 6.865581 4.404421 19 C 6.838838 5.091022 4.839923 14.169359 3.864693 20 C 6.810640 4.649397 4.983368 13.511665 3.841329 21 C 6.033566 2.199837 1.321850 12.262867 3.532254 22 C 2.313115 6.493648 7.967134 7.770314 4.786895 23 C 7.377822 5.257276 5.110520 14.437725 4.329266 24 C 2.456036 6.720772 8.646507 5.390157 5.504961 25 C 6.433109 1.322148 1.354853 11.768134 4.084454 26 C 3.735057 7.952292 9.793078 4.831895 6.808662 27 C 2.834901 6.440434 8.542240 4.834451 5.529396 28 C 4.871593 8.793495 10.714916 3.509022 7.898501 29 C 4.217821 7.448522 9.580805 3.511581 6.821627 30 C 5.066451 8.570404 10.619576 2.595381 7.905913 31 C 6.468036 9.698394 11.763396 1.159612 9.226408 32 H 3.327088 4.964033 5.975634 10.936278 2.141834 33 H 2.941001 2.716489 4.200882 9.325693 2.162367 34 H 3.963704 3.304068 3.917953 10.955830 2.197212 35 H 2.798403 5.327315 7.104901 9.326704 2.824712 36 H 4.063835 5.509696 6.830693 11.074533 2.769643 37 H 3.273950 6.411378 7.882715 10.188209 3.500171 38 H 3.758886 2.000147 4.091342 9.619181 1.934403 39 H 5.238672 3.566866 4.853739 11.448882 2.708103 40 H 7.575188 5.908124 5.357148 15.012313 4.726864 41 H 7.550850 5.240314 5.595415 13.920332 4.710303 42 H 6.355525 3.227543 2.150854 12.858426 3.921045 43 H 3.355244 7.340108 8.712074 7.736558 5.803125 44 H 7.158298 2.101010 2.148986 11.969052 4.924220 45 H 4.091360 8.411439 10.104164 5.634152 7.119308 46 H 2.461067 5.629305 7.798277 5.654204 4.722917 47 H 5.835866 9.773883 11.635159 3.488798 8.888251 48 H 4.850069 7.532949 9.720979 3.493037 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081568 0.000000 15 C 1.507025 2.892269 3.867348 2.493818 0.000000 16 C 3.173012 3.085689 1.393390 3.859429 4.490454 17 C 3.557833 3.644796 1.394750 3.618243 4.906229 18 C 3.671335 4.390762 5.883861 4.290999 2.217237 19 C 4.450757 4.387591 2.448620 4.880442 5.828769 20 C 4.735819 4.804303 2.438019 4.683216 6.161378 21 C 4.826925 2.529375 3.452463 6.031751 5.404832 22 C 3.915544 4.534746 6.174736 4.771414 2.436475 23 C 5.073290 5.078184 2.793414 5.202025 6.525057 24 C 4.936922 5.496847 7.012080 5.346373 3.584050 25 C 5.612070 3.472981 4.080618 6.529611 6.168959 26 C 6.158958 6.675958 8.318080 6.586647 4.723080 27 C 5.214415 5.678870 6.994705 5.425114 4.119271 28 C 7.350360 7.785763 9.413003 7.668709 5.971555 29 C 6.575382 6.946456 8.261460 6.692272 5.504190 30 C 7.531143 7.905128 9.390064 7.716536 6.299791 31 C 8.911608 9.227526 10.690916 9.029894 7.717183 32 H 1.093884 2.827331 2.628896 2.152376 2.111176 33 H 2.842752 1.091791 3.461502 4.175630 2.618880 34 H 2.743002 1.089171 2.866599 4.223856 3.054084 35 H 2.164646 4.179444 3.549316 1.090393 2.748820 36 H 2.171201 4.246903 2.712321 1.092620 3.446458 37 H 2.164334 4.705797 4.022627 1.092554 2.726856 38 H 3.222407 2.419338 2.720797 3.771885 3.750702 39 H 3.737918 3.885606 2.128408 3.606939 4.928008 40 H 5.167164 5.066203 3.424111 5.667731 6.473077 41 H 5.614696 5.714454 3.422377 5.379480 7.016630 42 H 4.981811 2.865564 3.745376 6.269522 5.555493 43 H 4.951032 5.405474 7.173815 5.815563 3.496365 44 H 6.468585 4.456013 4.879427 7.253676 7.021184 45 H 6.341024 6.897338 8.601454 6.865047 4.848798 46 H 4.564509 5.031207 6.130404 4.701220 3.713342 47 H 8.288518 8.712964 10.405919 8.628127 6.867543 48 H 7.040395 7.345929 8.495967 7.042670 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791234 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755072 1.390404 8.129553 2.423753 0.000000 21 C 3.491765 4.159109 6.818416 4.215572 4.791879 22 C 6.646795 7.273687 1.367406 8.001191 8.542298 23 C 2.365359 2.384782 8.629908 1.386162 1.385113 24 C 7.890911 7.762438 1.475678 9.245004 9.135365 25 C 4.666038 4.190039 7.299440 5.280019 4.851724 26 C 9.115339 9.127099 2.510762 10.481135 10.494482 27 C 8.058937 7.517315 2.482092 9.366386 8.896027 28 C 10.301874 10.113303 3.780892 11.660626 11.493871 29 C 9.375991 8.681289 3.761776 10.665400 10.048628 30 C 10.420915 9.916497 4.270238 11.746657 11.294465 31 C 11.767712 11.135096 5.705981 13.078520 12.502737 32 H 2.754503 3.835483 4.311137 3.979367 4.804531 33 H 4.136648 4.474071 3.596601 5.461204 5.726622 34 H 2.925426 4.168172 4.666861 4.207785 5.167320 35 H 4.583822 3.832194 4.100553 5.607215 4.993669 36 H 3.406242 2.990241 5.353785 4.191226 3.845355 37 H 4.579318 4.618848 4.323579 5.545395 5.575182 38 H 3.999826 2.888768 4.900295 5.050715 4.202135 39 H 3.348938 1.083057 6.579396 3.865514 2.147202 40 H 2.151803 3.864851 8.640560 1.082387 3.408843 41 H 3.838073 2.163536 8.897334 3.398483 1.083084 42 H 3.389178 4.640271 7.065908 4.039985 5.153801 43 H 7.562934 8.310615 2.211318 8.906856 9.566121 44 H 5.551194 4.730315 8.029458 6.047689 5.283380 45 H 9.255993 9.530187 2.741044 10.622075 10.870139 46 H 7.278566 6.543918 2.668203 8.543995 7.914410 47 H 11.243190 11.149544 4.656573 12.609540 12.527833 48 H 9.700017 8.750826 4.629251 10.935669 10.086057 21 22 23 24 25 21 C 0.000000 22 C 6.867597 0.000000 23 C 4.793924 8.835904 0.000000 24 C 7.817017 2.539588 9.776611 0.000000 25 C 2.088616 7.704304 5.338469 7.997318 0.000000 26 C 8.938963 3.035939 11.084370 1.399933 9.195444 27 C 7.884291 3.763272 9.710484 1.399827 7.702757 28 C 9.965316 4.416114 12.180646 2.421252 10.009206 29 C 9.027878 4.946908 10.939490 2.420815 8.652378 30 C 10.006988 5.211785 12.117223 2.794780 9.764387 31 C 11.236786 6.623737 13.388201 4.230547 10.841753 32 H 4.831099 4.224016 4.836644 5.693118 5.969599 33 H 3.243402 3.829502 6.113356 4.585545 3.882363 34 H 2.647155 4.489167 5.156181 5.921528 4.135070 35 H 6.336594 4.874080 5.750353 4.904304 6.507989 36 H 6.022275 5.793399 4.349353 6.405497 6.493231 37 H 6.910331 4.662603 5.961441 5.391945 7.551032 38 H 3.710291 5.646811 5.099104 5.568630 3.194230 39 H 4.615860 7.252679 3.371002 7.380109 4.214257 40 H 4.697754 8.506251 2.160709 9.964713 6.002135 41 H 5.603678 9.413102 2.143075 9.806601 5.336362 42 H 1.080393 6.910505 4.872200 8.184707 3.148066 43 H 7.604653 1.079786 9.805185 2.944074 8.506704 44 H 3.132450 8.545013 5.901572 8.591552 1.080254 45 H 9.156165 2.749301 11.340010 2.161333 9.637413 46 H 7.197642 4.021169 8.793300 2.144979 6.899022 47 H 10.864994 5.081478 13.177751 3.404591 10.970299 48 H 9.296416 5.885197 11.079640 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387942 33 H 5.726477 4.789518 6.796214 6.025004 6.925626 34 H 6.986985 6.324514 8.191598 7.632508 8.477397 35 H 6.201694 4.737540 7.149399 5.917428 7.029267 36 H 7.666860 6.402975 8.731527 7.639924 8.721935 37 H 6.497224 5.641531 7.608488 6.888018 7.781200 38 H 6.926354 5.151296 7.762807 6.223351 7.459310 39 H 8.772874 6.957412 9.651416 8.028826 9.322666 40 H 11.143018 10.193597 12.371242 11.519811 12.545813 41 H 11.188291 9.440401 12.115188 10.514613 11.810784 42 H 9.238844 8.418547 10.348193 9.620551 10.522974 43 H 2.934095 4.300163 4.263565 5.301776 5.288124 44 H 9.792645 8.146973 10.498733 8.976915 10.127214 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238682 3.322204 0.000000 34 H 9.840997 2.599025 1.779351 0.000000 35 H 8.278146 3.058740 4.261113 4.720132 0.000000 36 H 10.008270 2.496809 4.737948 4.537818 1.776506 37 H 9.099716 2.478569 4.893220 4.857086 1.774729 38 H 8.624280 4.034606 2.557308 3.475648 3.466686 39 H 10.472442 4.285705 4.507767 4.622784 3.501486 40 H 13.904326 4.514571 6.141126 4.681947 6.487702 41 H 12.955648 5.777858 6.575293 6.168814 5.545200 42 H 11.801518 4.751558 3.639200 2.544054 6.734001 43 H 6.629020 5.160645 4.661185 5.263391 5.932398 44 H 11.108816 6.907182 4.771610 5.186596 7.116741 45 H 4.584772 6.835424 5.986972 7.042431 6.638841 46 H 4.601056 5.573716 4.243883 5.789889 3.927043 47 H 2.673484 8.952192 7.713033 9.051004 8.152398 48 H 2.675298 8.048723 6.475242 8.136738 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807581 0.000000 39 H 3.114187 4.662196 2.413470 0.000000 40 H 5.007821 6.207919 6.026117 4.947820 0.000000 41 H 4.500216 6.268651 4.752590 2.497633 4.296163 42 H 6.248701 7.041161 4.525518 5.267173 4.289716 43 H 6.833329 5.630709 6.634509 8.310799 9.344187 44 H 7.180133 8.307863 3.719397 4.592611 6.800064 45 H 7.953067 6.665720 7.481922 9.286311 11.196320 46 H 5.601853 5.076273 4.192834 5.928592 9.423360 47 H 9.703381 8.498846 8.809613 10.713121 13.283098 48 H 7.904871 7.330861 6.277395 7.993183 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055550 0.000000 43 H 10.456076 7.579670 0.000000 44 H 5.570313 4.163438 9.350214 0.000000 45 H 11.633144 9.333731 2.299869 10.316051 0.000000 46 H 8.415285 7.800383 4.763204 7.314307 4.292755 47 H 13.169183 11.201593 4.722874 11.469430 2.457479 48 H 10.449420 9.982957 6.317881 8.883987 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407990340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986281126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3338 2934. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000206 -0.000001842 -0.000001146 2 9 0.000000152 -0.000001295 -0.000000401 3 9 -0.000000127 0.000000942 -0.000000279 4 8 -0.000000186 0.000000847 0.000000207 5 7 0.000000019 -0.000000406 0.000001923 6 7 -0.000000103 -0.000000147 -0.000000784 7 7 -0.000000019 0.000000294 0.000002115 8 7 0.000000033 -0.000000596 0.000002794 9 7 -0.000000131 0.000001134 0.000000353 10 6 0.000000014 0.000000085 -0.000000026 11 6 0.000000129 -0.000000283 -0.000001026 12 6 -0.000000027 -0.000000789 0.000000735 13 6 0.000000025 0.000000224 0.000000066 14 6 -0.000000094 0.000000741 -0.000001585 15 6 -0.000000009 -0.000000675 -0.000001035 16 6 0.000000079 -0.000000358 -0.000000437 17 6 -0.000000042 0.000001190 0.000000027 18 6 0.000000238 -0.000000851 -0.000000667 19 6 -0.000000124 -0.000000181 -0.000000448 20 6 -0.000000122 0.000001445 -0.000000032 21 6 -0.000000002 -0.000000923 0.000001880 22 6 0.000000030 -0.000001629 -0.000001036 23 6 0.000000025 0.000000717 0.000000010 24 6 0.000000005 -0.000000343 -0.000000556 25 6 0.000000013 0.000000341 0.000002684 26 6 0.000000001 -0.000000897 -0.000000713 27 6 -0.000000003 0.000000577 -0.000000049 28 6 0.000000093 -0.000000382 -0.000000608 29 6 -0.000000087 0.000000960 0.000000018 30 6 -0.000000074 0.000000359 0.000000017 31 6 0.000000049 0.000000944 0.000000136 32 1 0.000000014 -0.000000769 -0.000001264 33 1 0.000000058 -0.000000752 0.000000815 34 1 0.000000132 -0.000001338 0.000000440 35 1 -0.000000087 0.000001142 -0.000001468 36 1 -0.000000113 0.000000920 -0.000001784 37 1 -0.000000006 0.000000358 -0.000002430 38 1 0.000000004 0.000000974 0.000000901 39 1 -0.000000113 0.000001802 0.000000190 40 1 0.000000097 -0.000000732 -0.000000506 41 1 -0.000000149 0.000002177 0.000000112 42 1 0.000000160 -0.000001622 0.000001738 43 1 0.000000178 -0.000002297 -0.000000996 44 1 -0.000000091 0.000000831 0.000003330 45 1 0.000000121 -0.000001596 -0.000000980 46 1 -0.000000090 0.000000941 -0.000000063 47 1 0.000000050 -0.000000885 -0.000000590 48 1 -0.000000125 0.000001641 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000044 Search for a local minimum. Step number 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 17 105 DE= -4.91D-11 DEPred=-3.28D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00111 0.00291 0.00343 0.00458 0.00604 Eigenvalues --- 0.00784 0.01027 0.01239 0.01513 0.01632 Eigenvalues --- 0.01847 0.01872 0.02037 0.02099 0.02108 Eigenvalues --- 0.02151 0.02164 0.02184 0.02200 0.02210 Eigenvalues --- 0.02217 0.02229 0.02246 0.02264 0.02274 Eigenvalues --- 0.02287 0.02306 0.02332 0.02401 0.02512 Eigenvalues --- 0.02577 0.02851 0.03272 0.03715 0.03896 Eigenvalues --- 0.04952 0.05137 0.05389 0.05555 0.05635 Eigenvalues --- 0.05712 0.05929 0.06423 0.06528 0.07039 Eigenvalues --- 0.08154 0.08214 0.08362 0.09476 0.12452 Eigenvalues --- 0.13977 0.14571 0.15286 0.15948 0.15998 Eigenvalues --- 0.16000 0.16003 0.16007 0.16011 0.16030 Eigenvalues --- 0.16033 0.16177 0.16193 0.16423 0.17114 Eigenvalues --- 0.18003 0.18989 0.21489 0.21875 0.22359 Eigenvalues --- 0.22778 0.23006 0.23141 0.24102 0.24155 Eigenvalues --- 0.24385 0.24663 0.24705 0.24993 0.25147 Eigenvalues --- 0.25447 0.25926 0.25995 0.26948 0.27745 Eigenvalues --- 0.28434 0.29551 0.30791 0.31616 0.31925 Eigenvalues --- 0.32461 0.32989 0.33595 0.34398 0.34528 Eigenvalues --- 0.34622 0.34840 0.34901 0.34923 0.35171 Eigenvalues --- 0.35463 0.35500 0.35531 0.35642 0.35685 Eigenvalues --- 0.35817 0.35918 0.35953 0.36108 0.36564 Eigenvalues --- 0.36871 0.40493 0.41684 0.42608 0.42882 Eigenvalues --- 0.43234 0.43799 0.44489 0.45769 0.46640 Eigenvalues --- 0.46696 0.47116 0.47585 0.47790 0.47878 Eigenvalues --- 0.48111 0.49464 0.50647 0.51683 0.52786 Eigenvalues --- 0.52831 0.54160 0.55223 0.55930 0.60796 Eigenvalues --- 0.63300 0.65817 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.82215021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80528 0.19472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 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A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 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0.00001 -0.74549 D7 1.36991 0.00000 -0.00000 0.00001 0.00001 1.36991 D8 3.03582 -0.00000 0.00000 -0.00001 -0.00001 3.03581 D9 0.01143 0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 -0.00000 -0.00001 -0.00001 -1.03238 D11 1.05129 -0.00000 -0.00000 -0.00001 -0.00001 1.05128 D12 3.11691 -0.00000 -0.00000 -0.00001 -0.00001 3.11690 D13 1.96476 -0.00000 -0.00000 -0.00002 -0.00002 1.96474 D14 -2.23477 -0.00000 -0.00000 -0.00002 -0.00003 -2.23479 D15 -0.16915 -0.00000 -0.00000 -0.00003 -0.00003 -0.16918 D16 -0.01773 0.00000 -0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D18 -3.02689 0.00000 -0.00000 0.00001 0.00001 -3.02688 D19 0.11942 0.00000 -0.00000 0.00001 0.00001 0.11943 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D21 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D22 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 -0.00000 0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00157 D79 0.00308 0.00000 -0.00000 0.00000 0.00000 0.00308 D80 -3.13673 -0.00000 -0.00000 0.00000 0.00000 -3.13673 D81 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12287 D87 3.13061 0.00000 0.00000 -0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93238 0.00000 0.00001 -0.00000 0.00000 -2.93237 D90 0.21103 0.00000 0.00001 -0.00000 0.00000 0.21104 D91 0.22474 0.00000 0.00001 -0.00000 0.00001 0.22474 D92 -2.91504 0.00000 0.00001 -0.00000 0.00000 -2.91503 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.327657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716857 2.594898 2 9 0 -3.549015 -0.961881 1.776661 3 9 0 -6.994107 -0.947357 -1.385873 4 8 0 -0.814747 0.224934 -1.275970 5 7 0 -2.101907 2.015406 0.698690 6 7 0 1.550929 -1.060917 0.252293 7 7 0 -1.836201 2.723544 -0.423176 8 7 0 -3.642113 3.569119 0.631595 9 7 0 8.616250 1.014745 -1.665552 10 6 0 -1.510493 -0.227555 -0.142382 11 6 0 -0.881036 -1.589882 0.279223 12 6 0 -1.350832 0.812440 0.994250 13 6 0 -2.997670 -0.432031 -0.467444 14 6 0 -0.814496 -2.562922 -0.902285 15 6 0 0.484314 -1.420829 0.894336 16 6 0 -3.942819 -0.785179 0.493553 17 6 0 -3.470369 -0.263535 -1.768787 18 6 0 2.651577 -0.990968 1.079625 19 6 0 -5.287140 -0.963905 0.218980 20 6 0 -4.810634 -0.433411 -2.097504 21 6 0 -3.185562 2.525977 1.302939 22 6 0 2.407051 -1.309670 2.386696 23 6 0 -5.697939 -0.780527 -1.092150 24 6 0 3.945299 -0.575425 0.504095 25 6 0 -2.786468 3.642793 -0.416293 26 6 0 5.143793 -0.717367 1.213516 27 6 0 3.978005 -0.023376 -0.781862 28 6 0 6.346651 -0.308202 0.660811 29 6 0 5.176108 0.387206 -1.344903 30 6 0 6.366444 0.247972 -0.623231 31 6 0 7.610794 0.671968 -1.200513 32 1 0 -1.537709 -2.008203 1.047579 33 1 0 -0.294335 1.072321 1.085264 34 1 0 -1.710222 0.424355 1.946365 35 1 0 -0.148926 -2.172579 -1.672744 36 1 0 -1.807665 -2.710413 -1.333193 37 1 0 -0.435142 -3.531219 -0.567375 38 1 0 -0.997091 1.175219 -1.371431 39 1 0 -2.754324 0.001190 -2.537039 40 1 0 -5.985200 -1.234267 1.000759 41 1 0 -5.166141 -0.300256 -3.111878 42 1 0 -3.593516 2.113609 2.214408 43 1 0 3.090659 -1.315278 3.222511 44 1 0 -2.856914 4.391238 -1.192063 45 1 0 5.146235 -1.162930 2.202315 46 1 0 3.049899 0.079723 -1.331654 47 1 0 7.271349 -0.422567 1.214914 48 1 0 5.194718 0.816565 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605397 4.266534 6.290536 0.000000 5 N 5.066721 3.481434 6.087445 2.960043 0.000000 6 N 2.560455 5.323809 8.701386 3.096033 4.796482 7 N 5.960374 4.621188 6.403616 2.830844 1.353013 8 N 7.148890 4.674378 5.975332 4.776650 2.188781 9 N 9.351761 12.796467 15.735670 9.472026 11.021337 10 C 3.851075 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368282 2.390936 3.829435 12 C 3.658198 2.931278 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149419 6.405583 2.812789 5.018131 15 C 1.746808 4.154140 7.832644 3.017669 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239716 9.955893 4.363788 5.637287 19 C 6.533474 2.333978 2.342982 4.863179 4.387724 20 C 7.389970 4.108542 2.353320 4.132245 4.599196 21 C 5.931041 3.538597 5.813672 4.191222 1.341681 22 C 1.716823 5.997318 10.136337 5.113718 5.851170 23 C 7.488399 3.588989 1.339461 4.989019 4.894466 24 C 3.983694 7.611407 11.107696 5.144632 6.581715 25 C 7.093358 5.156894 6.301888 4.038378 2.088110 26 C 4.710919 8.714461 12.415246 6.526076 7.761009 27 C 4.967476 8.005178 11.027503 4.824549 6.581337 28 C 6.084588 9.979811 13.511968 7.437807 8.762347 29 C 6.286457 9.364399 12.243238 5.993448 7.732839 30 C 6.762838 10.273245 13.435579 7.210833 8.751244 31 C 8.194578 11.665092 14.695567 8.437729 9.987410 32 H 2.779035 2.381534 6.067896 3.302794 4.077924 33 H 3.339741 3.899866 7.421089 2.562093 2.075130 34 H 3.327041 2.309029 6.395690 3.350386 2.059503 35 H 4.385498 4.992473 6.959883 2.519685 5.193944 36 H 4.792731 3.969995 5.478168 3.099261 5.152523 37 H 3.834294 4.668213 7.096922 3.841210 5.928413 38 H 5.211152 4.581484 6.361583 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324289 3.866867 40 H 6.940284 2.571228 2.606957 5.834925 5.072631 41 H 8.342753 5.191402 2.596015 4.751949 5.410384 42 H 5.805429 3.106805 5.821989 4.844728 2.128836 43 H 2.454235 6.804458 11.093920 6.153111 6.665273 44 H 8.042141 6.160211 6.756813 4.640644 3.128827 45 H 4.446119 8.707984 12.661338 7.039740 8.055946 46 H 4.891284 7.368326 10.096529 3.867773 5.866027 47 H 6.788082 10.848350 14.510091 8.485794 9.698872 48 H 7.106960 9.826715 12.352718 6.131581 7.994550 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609551 10.663827 12.730640 0.000000 10 C 3.197275 2.982267 4.422395 10.315730 0.000000 11 C 2.488973 4.473404 5.861997 10.038161 1.558814 12 C 3.532730 2.428374 3.602884 10.317858 1.548875 13 C 4.647932 3.362829 4.199095 11.764853 1.535959 14 C 3.030562 5.405566 6.924604 10.115397 2.552607 15 C 1.295926 4.929143 6.480434 8.866422 2.545180 16 C 5.505952 4.193969 4.366852 12.869797 2.575183 17 C 5.471199 3.661122 4.525546 12.154465 2.547077 18 C 1.378694 6.016324 7.784964 6.865581 4.404422 19 C 6.838838 5.091034 4.839904 14.169360 3.864693 20 C 6.810638 4.649408 4.983339 13.511660 3.841329 21 C 6.033574 2.199837 1.321850 12.262893 3.532244 22 C 2.313115 6.493641 7.967142 7.770314 4.786894 23 C 7.377820 5.257287 5.110494 14.437722 4.329266 24 C 2.456036 6.720771 8.646521 5.390157 5.504963 25 C 6.433110 1.322148 1.354853 11.768147 4.084451 26 C 3.735057 7.952291 9.793097 4.831895 6.808664 27 C 2.834902 6.440436 8.542253 4.834451 5.529398 28 C 4.871593 8.793496 10.714938 3.509022 7.898503 29 C 4.217821 7.448525 9.580821 3.511581 6.821629 30 C 5.066451 8.570406 10.619597 2.595381 7.905915 31 C 6.468036 9.698397 11.763419 1.159612 9.226411 32 H 3.327088 4.964035 5.975624 10.936278 2.141834 33 H 2.941010 2.716483 4.200885 9.325708 2.162367 34 H 3.963712 3.304068 3.917954 10.955844 2.197212 35 H 2.798404 5.327319 7.104888 9.326704 2.824711 36 H 4.063835 5.509703 6.830675 11.074532 2.769643 37 H 3.273947 6.411382 7.882703 10.188203 3.500171 38 H 3.758881 2.000151 4.091335 9.619178 1.934404 39 H 5.238669 3.566872 4.853713 11.448875 2.708103 40 H 7.575189 5.908135 5.357132 15.012315 4.726863 41 H 7.550847 5.240323 5.595384 13.920323 4.710303 42 H 6.355534 3.227542 2.150854 12.858459 3.921032 43 H 3.355244 7.340099 8.712084 7.736558 5.803123 44 H 7.158298 2.101011 2.148986 11.969060 4.924218 45 H 4.091359 8.411438 10.104184 5.634152 7.119309 46 H 2.461068 5.629306 7.798286 5.654204 4.722919 47 H 5.835866 9.773884 11.635183 3.488798 8.888252 48 H 4.850070 7.532953 9.720995 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859422 4.490455 17 C 3.557834 3.644795 1.394750 3.618241 4.906228 18 C 3.671335 4.390768 5.883861 4.290999 2.217238 19 C 4.450755 4.387592 2.448620 4.880434 5.828770 20 C 4.735820 4.804302 2.438019 4.683212 6.161377 21 C 4.826917 2.529375 3.452444 6.031738 5.404834 22 C 3.915544 4.534747 6.174736 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202018 6.525057 24 C 4.936922 5.496855 7.012080 5.346373 3.584050 25 C 5.612067 3.472980 4.080614 6.529607 6.168958 26 C 6.158957 6.675967 8.318080 6.586645 4.723080 27 C 5.214415 5.678879 6.994705 5.425114 4.119271 28 C 7.350359 7.785773 9.413003 7.668707 5.971555 29 C 6.575382 6.946467 8.261460 6.692272 5.504191 30 C 7.531143 7.905139 9.390065 7.716535 6.299791 31 C 8.911608 9.227537 10.690917 9.029893 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618882 34 H 2.743003 1.089171 2.866600 4.223856 3.054089 35 H 2.164646 4.179446 3.549309 1.090393 2.748822 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771887 3.750697 39 H 3.737920 3.885605 2.128408 3.606941 4.928007 40 H 5.167162 5.066204 3.424111 5.667722 6.473078 41 H 5.614697 5.714453 3.422377 5.379477 7.016629 42 H 4.981800 2.865564 3.745349 6.269503 5.555496 43 H 4.951032 5.405475 7.173816 5.815564 3.496365 44 H 6.468583 4.456012 4.879426 7.253673 7.021181 45 H 6.341023 6.897346 8.601454 6.865045 4.848797 46 H 4.564510 5.031216 6.130403 4.701221 3.713343 47 H 8.288518 8.712975 10.405920 8.628125 6.867543 48 H 7.040396 7.345939 8.495966 7.042670 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491748 4.159086 6.818429 4.215552 4.791853 22 C 6.646798 7.273685 1.367406 8.001195 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762435 1.475678 9.245006 9.135362 25 C 4.666038 4.190031 7.299442 5.280019 4.851717 26 C 9.115342 9.127096 2.510762 10.481137 10.494479 27 C 8.058938 7.517312 2.482092 9.366386 8.896022 28 C 10.301878 10.113300 3.780892 11.660628 11.493867 29 C 9.375992 8.681284 3.761776 10.665401 10.048623 30 C 10.420918 9.916493 4.270238 11.746659 11.294461 31 C 11.767715 11.135092 5.705981 13.078522 12.502732 32 H 2.754503 3.835486 4.311138 3.979368 4.804534 33 H 4.136649 4.474071 3.596608 5.461205 5.726622 34 H 2.925428 4.168173 4.666869 4.207787 5.167320 35 H 4.583813 3.832187 4.100556 5.607205 4.993660 36 H 3.406231 2.990241 5.353785 4.191214 3.845352 37 H 4.579312 4.618848 4.323577 5.545389 5.575180 38 H 3.999830 2.888773 4.900288 5.050720 4.202140 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389149 4.640239 7.065926 4.039949 5.153763 43 H 7.562938 8.310613 2.211318 8.906861 9.566121 44 H 5.551196 4.730311 8.029457 6.047692 5.283377 45 H 9.255997 9.530185 2.741044 10.622078 10.870137 46 H 7.278567 6.543913 2.668203 8.543994 7.914405 47 H 11.243194 11.149541 4.656573 12.609543 12.527830 48 H 9.700018 8.750821 4.629251 10.935668 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793899 8.835905 0.000000 24 C 7.817034 2.539588 9.776610 0.000000 25 C 2.088616 7.704303 5.338465 7.997323 0.000000 26 C 8.938984 3.035940 11.084369 1.399933 9.195451 27 C 7.884307 3.763271 9.710482 1.399827 7.702762 28 C 9.965339 4.416114 12.180646 2.421252 10.009215 29 C 9.027897 4.946908 10.939487 2.420815 8.652386 30 C 10.007011 5.211785 12.117221 2.794780 9.764397 31 C 11.236811 6.623737 13.388199 4.230547 10.841765 32 H 4.831089 4.224016 4.836646 5.693118 5.969596 33 H 3.243408 3.829503 6.113356 4.585556 3.882362 34 H 2.647157 4.489172 5.156182 5.921538 4.135070 35 H 6.336583 4.874083 5.750343 4.904305 6.507984 36 H 6.022257 5.793400 4.349344 6.405497 6.493226 37 H 6.910320 4.662605 5.961437 5.391942 7.551028 38 H 3.710285 5.646802 5.099109 5.568624 3.194227 39 H 4.615837 7.252676 3.371002 7.380104 4.214246 40 H 4.697736 8.506255 2.160709 9.964715 6.002136 41 H 5.603651 9.413101 2.143075 9.806596 5.336353 42 H 1.080393 6.910522 4.872161 8.184729 3.148067 43 H 7.604666 1.079786 9.805188 2.944074 8.506703 44 H 3.132450 8.545009 5.901573 8.591554 1.080254 45 H 9.156187 2.749302 11.340011 2.161333 9.637420 46 H 7.197654 4.021168 8.793297 2.144979 6.899024 47 H 10.865019 5.081478 13.177751 3.404590 10.970309 48 H 9.296434 5.885196 11.079636 3.404221 8.682646 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726488 4.789531 6.796227 6.025018 6.925640 34 H 6.986996 6.324525 8.191611 7.632520 8.477409 35 H 6.201694 4.737542 7.149399 5.917429 7.029268 36 H 7.666859 6.402976 8.731526 7.639925 8.721935 37 H 6.497219 5.641528 7.608483 6.888014 7.781195 38 H 6.926347 5.151291 7.762802 6.223347 7.459306 39 H 8.772870 6.957407 9.651411 8.028820 9.322660 40 H 11.143022 10.193598 12.371245 11.519813 12.545816 41 H 11.188287 9.440395 12.115182 10.514605 11.810777 42 H 9.238873 8.418567 10.348224 9.620575 10.523003 43 H 2.934096 4.300162 4.263566 5.301775 5.288124 44 H 9.792649 8.146975 10.498738 8.976919 10.127219 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238696 3.322202 0.000000 34 H 9.841010 2.599022 1.779351 0.000000 35 H 8.278146 3.058740 4.261118 4.720133 0.000000 36 H 10.008270 2.496808 4.737950 4.537815 1.776506 37 H 9.099711 2.478570 4.893223 4.857086 1.774729 38 H 8.624277 4.034606 2.557304 3.475647 3.466687 39 H 10.472436 4.285709 4.507765 4.622784 3.501482 40 H 13.904329 4.514570 6.141126 4.681948 6.487691 41 H 12.955640 5.777862 6.575292 6.168814 5.545191 42 H 11.801549 4.751543 3.639209 2.544056 6.733985 43 H 6.629020 5.160645 4.661184 5.263395 5.932402 44 H 11.108823 6.907180 4.771607 5.186597 7.116737 45 H 4.584772 6.835423 5.986982 7.042442 6.638841 46 H 4.601056 5.573717 4.243895 5.789899 3.927046 47 H 2.673484 8.952191 7.713045 9.051017 8.152398 48 H 2.675298 8.048723 6.475256 8.136749 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807583 0.000000 39 H 3.114193 4.662199 2.413473 0.000000 40 H 5.007808 6.207912 6.026121 4.947820 0.000000 41 H 4.500216 6.268650 4.752595 2.497633 4.296163 42 H 6.248673 7.041145 4.525510 5.267144 4.289682 43 H 6.833330 5.630711 6.634499 8.310796 9.344193 44 H 7.180131 8.307860 3.719394 4.592603 6.800069 45 H 7.953065 6.665715 7.481915 9.286307 11.196324 46 H 5.601855 5.076272 4.192829 5.928585 9.423361 47 H 9.703379 8.498840 8.809608 10.713115 13.283102 48 H 7.904873 7.330858 6.277392 7.993176 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055512 0.000000 43 H 10.456075 7.579691 0.000000 44 H 5.570308 4.163438 9.350209 0.000000 45 H 11.633141 9.333761 2.299871 10.316054 0.000000 46 H 8.415278 7.800398 4.763203 7.314307 4.292755 47 H 13.169178 11.201627 4.722875 11.469436 2.457479 48 H 10.449411 9.982979 6.317880 8.883991 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410689969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988980282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3347 2938. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000105 -0.000001879 -0.000001178 2 9 0.000000097 -0.000001297 -0.000000389 3 9 -0.000000071 0.000000940 -0.000000233 4 8 -0.000000036 0.000000887 0.000000313 5 7 0.000000137 -0.000000478 0.000001392 6 7 -0.000000023 -0.000000217 -0.000000693 7 7 -0.000000292 0.000000195 0.000002000 8 7 0.000000030 -0.000000250 0.000002817 9 7 -0.000000143 0.000001180 0.000000386 10 6 0.000000005 0.000000063 -0.000000014 11 6 0.000000014 -0.000000198 -0.000001006 12 6 0.000000049 -0.000000761 0.000000685 13 6 -0.000000013 0.000000349 -0.000000158 14 6 -0.000000027 0.000000616 -0.000001712 15 6 0.000000167 -0.000000615 -0.000001012 16 6 0.000000042 -0.000000342 -0.000000294 17 6 -0.000000097 0.000001210 0.000000079 18 6 -0.000000043 -0.000000719 -0.000000874 19 6 -0.000000007 -0.000000188 -0.000000308 20 6 -0.000000077 0.000001452 0.000000030 21 6 0.000000088 -0.000000962 0.000002141 22 6 0.000000167 -0.000001720 -0.000000944 23 6 -0.000000047 0.000000767 -0.000000288 24 6 0.000000059 -0.000000369 -0.000000518 25 6 0.000000127 0.000000138 0.000002787 26 6 0.000000052 -0.000000855 -0.000000699 27 6 -0.000000100 0.000000509 -0.000000131 28 6 -0.000000007 -0.000000538 -0.000000337 29 6 -0.000000157 0.000000969 0.000000037 30 6 -0.000000093 0.000000427 -0.000000052 31 6 0.000000187 0.000000928 0.000000030 32 1 0.000000071 -0.000000780 -0.000001271 33 1 0.000000019 -0.000000783 0.000000843 34 1 0.000000097 -0.000001404 0.000000476 35 1 -0.000000087 0.000001163 -0.000001441 36 1 -0.000000053 0.000000925 -0.000001752 37 1 -0.000000022 0.000000384 -0.000002399 38 1 -0.000000078 0.000000952 0.000000958 39 1 -0.000000163 0.000001735 0.000000231 40 1 0.000000036 -0.000000737 -0.000000483 41 1 -0.000000155 0.000002157 0.000000136 42 1 0.000000105 -0.000001572 0.000001836 43 1 0.000000174 -0.000002296 -0.000001010 44 1 -0.000000089 0.000000821 0.000003320 45 1 0.000000118 -0.000001547 -0.000001033 46 1 -0.000000054 0.000000922 -0.000000022 47 1 0.000000093 -0.000000841 -0.000000596 48 1 -0.000000107 0.000001662 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000073 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 19 106 DE= 1.05D-11 DEPred=-6.33D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00289 0.00358 0.00492 0.00627 Eigenvalues --- 0.00836 0.01042 0.01217 0.01510 0.01630 Eigenvalues --- 0.01765 0.01854 0.02032 0.02099 0.02109 Eigenvalues --- 0.02151 0.02165 0.02184 0.02200 0.02210 Eigenvalues --- 0.02211 0.02224 0.02247 0.02262 0.02276 Eigenvalues --- 0.02287 0.02311 0.02329 0.02437 0.02514 Eigenvalues --- 0.02571 0.02848 0.03291 0.03719 0.03890 Eigenvalues --- 0.04981 0.05142 0.05426 0.05570 0.05635 Eigenvalues --- 0.05715 0.05913 0.06409 0.06483 0.07256 Eigenvalues --- 0.08153 0.08218 0.08420 0.09456 0.12384 Eigenvalues --- 0.13908 0.14872 0.15293 0.15911 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16027 Eigenvalues --- 0.16037 0.16144 0.16176 0.16427 0.17103 Eigenvalues --- 0.18009 0.18953 0.21511 0.21927 0.22283 Eigenvalues --- 0.22773 0.22885 0.23194 0.24084 0.24156 Eigenvalues --- 0.24272 0.24605 0.24741 0.25003 0.25179 Eigenvalues --- 0.25307 0.25911 0.26027 0.26943 0.27789 Eigenvalues --- 0.28740 0.29571 0.30507 0.31416 0.31933 Eigenvalues --- 0.32640 0.32912 0.33788 0.34438 0.34529 Eigenvalues --- 0.34615 0.34842 0.34897 0.34961 0.35151 Eigenvalues --- 0.35465 0.35497 0.35529 0.35632 0.35686 Eigenvalues --- 0.35809 0.35877 0.35947 0.36090 0.36606 Eigenvalues --- 0.36911 0.40499 0.41594 0.42543 0.42657 Eigenvalues --- 0.43151 0.43744 0.44549 0.45745 0.46640 Eigenvalues --- 0.46728 0.47053 0.47541 0.47823 0.47892 Eigenvalues --- 0.48105 0.49393 0.50056 0.51398 0.52346 Eigenvalues --- 0.52829 0.53595 0.54889 0.55879 0.60829 Eigenvalues --- 0.63313 0.65787 1.28268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.04646670D-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= 1.53986120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90908 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 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2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 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-0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.556222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752250 -1.716915 2.594874 2 9 0 -3.549001 -0.961831 1.776671 3 9 0 -6.994122 -0.947339 -1.385833 4 8 0 -0.814753 0.224918 -1.276001 5 7 0 -2.101880 2.015402 0.698675 6 7 0 1.550923 -1.060924 0.252284 7 7 0 -1.836215 2.723523 -0.423212 8 7 0 -3.642066 3.569138 0.631632 9 7 0 8.616239 1.014802 -1.665510 10 6 0 -1.510490 -0.227562 -0.142404 11 6 0 -0.881042 -1.589894 0.279198 12 6 0 -1.350803 0.812434 0.994223 13 6 0 -2.997672 -0.432027 -0.467448 14 6 0 -0.814503 -2.562931 -0.902312 15 6 0 0.484307 -1.420852 0.894317 16 6 0 -3.942816 -0.785149 0.493563 17 6 0 -3.470381 -0.263555 -1.768790 18 6 0 2.651569 -0.990989 1.079620 19 6 0 -5.287141 -0.963868 0.219006 20 6 0 -4.810649 -0.433427 -2.097493 21 6 0 -3.185499 2.525998 1.302969 22 6 0 2.407040 -1.309720 2.386684 23 6 0 -5.697950 -0.780515 -1.092124 24 6 0 3.945290 -0.575430 0.504101 25 6 0 -2.786468 3.642787 -0.416296 26 6 0 5.143778 -0.717334 1.213540 27 6 0 3.978002 -0.023401 -0.781865 28 6 0 6.346635 -0.308153 0.660844 29 6 0 5.176104 0.387196 -1.344897 30 6 0 6.366435 0.247999 -0.623207 31 6 0 7.610783 0.672012 -1.200479 32 1 0 -1.537720 -2.008212 1.047551 33 1 0 -0.294303 1.072310 1.085213 34 1 0 -1.710174 0.424354 1.946346 35 1 0 -0.148931 -2.172588 -1.672768 36 1 0 -1.807672 -2.710417 -1.333222 37 1 0 -0.435153 -3.531231 -0.567404 38 1 0 -0.997107 1.175200 -1.371472 39 1 0 -2.754341 0.001147 -2.537055 40 1 0 -5.985196 -1.234209 1.000796 41 1 0 -5.166164 -0.300291 -3.111867 42 1 0 -3.593417 2.113644 2.214461 43 1 0 3.090645 -1.315349 3.222500 44 1 0 -2.856939 4.391223 -1.192072 45 1 0 5.146217 -1.162877 2.202348 46 1 0 3.049901 0.079671 -1.331670 47 1 0 7.271328 -0.422489 1.214962 48 1 0 5.194719 0.816539 -2.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.743257 4.676590 0.000000 4 O 4.605419 4.266532 6.290536 0.000000 5 N 5.066737 3.481401 6.087449 2.960047 0.000000 6 N 2.560455 5.323796 8.701385 3.096040 4.796459 7 N 5.960410 4.621143 6.403583 2.830841 1.353012 8 N 7.148895 4.674341 5.975367 4.776670 2.188781 9 N 9.351763 12.796436 15.735678 9.472024 11.021282 10 C 3.851085 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123283 6.368276 2.390937 3.829434 12 C 3.658213 2.931266 6.372481 2.405503 1.448654 13 C 5.009059 2.370807 4.132867 2.418775 2.855205 14 C 3.924381 4.149452 6.405592 2.812783 5.018131 15 C 1.746809 4.154134 7.832636 3.017681 4.305169 16 C 5.227556 1.353762 3.587325 3.733145 3.357708 17 C 6.243752 3.614425 3.609843 2.744778 3.626958 18 C 2.535818 6.239696 9.955888 4.363802 5.637268 19 C 6.533458 2.333978 2.342982 4.863179 4.387713 20 C 7.389959 4.108542 2.353320 4.132246 4.599212 21 C 5.931037 3.538570 5.813719 4.191240 1.341681 22 C 1.716823 5.997297 10.136323 5.113739 5.851169 23 C 7.488383 3.588989 1.339461 4.989020 4.894470 24 C 3.983695 7.611383 11.107695 5.144641 6.581682 25 C 7.093383 5.156847 6.301874 4.038389 2.088110 26 C 4.710919 8.714431 12.415243 6.526082 7.760960 27 C 4.967478 8.005157 11.027509 4.824556 6.581314 28 C 6.084589 9.979779 13.511966 7.437810 8.762292 29 C 6.286459 9.364376 12.243245 5.993450 7.732807 30 C 6.762840 10.273216 13.435583 7.210834 8.751197 31 C 8.194581 11.665061 14.695574 8.437728 9.987358 32 H 2.779033 2.381551 6.067876 3.302793 4.077924 33 H 3.339780 3.899860 7.421093 2.562084 2.075131 34 H 3.327035 2.309022 6.395706 3.350385 2.059502 35 H 4.385491 4.992499 6.959900 2.519678 5.193941 36 H 4.792722 3.970041 5.478182 3.099251 5.152528 37 H 3.834276 4.668250 7.096928 3.841206 5.928413 38 H 5.211188 4.581471 6.361570 0.972319 2.492383 39 H 6.448613 4.490774 4.494517 2.324292 3.866895 40 H 6.940265 2.571229 2.606957 5.834925 5.072613 41 H 8.342742 5.191402 2.596015 4.751950 5.410407 42 H 5.805405 3.106796 5.822072 4.844748 2.128835 43 H 2.454234 6.804433 11.093903 6.153135 6.665277 44 H 8.042173 6.160160 6.756780 4.640653 3.128827 45 H 4.446120 8.707953 12.661332 7.039748 8.055893 46 H 4.891285 7.368312 10.096538 3.867783 5.866022 47 H 6.788083 10.848315 14.510087 8.485796 9.698809 48 H 7.106962 9.826694 12.352730 6.131582 7.994525 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967676 2.255850 0.000000 9 N 7.609551 10.663809 12.730575 0.000000 10 C 3.197267 2.982256 4.422407 10.315715 0.000000 11 C 2.488973 4.473399 5.862003 10.038161 1.558814 12 C 3.532698 2.428375 3.602885 10.317803 1.548875 13 C 4.647928 3.362802 4.199113 11.764846 1.535959 14 C 3.030571 5.405555 6.924621 10.115411 2.552608 15 C 1.295926 4.929153 6.480429 8.866422 2.545181 16 C 5.505945 4.193927 4.366845 12.869782 2.575182 17 C 5.471200 3.661109 4.525599 12.154474 2.547077 18 C 1.378694 6.016336 7.784940 6.865583 4.404418 19 C 6.838833 5.090991 4.839905 14.169351 3.864693 20 C 6.810639 4.649389 4.983397 13.511673 3.841328 21 C 6.033543 2.199837 1.321850 12.262814 3.532259 22 C 2.313114 6.493672 7.967129 7.770317 4.786898 23 C 7.377819 5.257255 5.110526 14.437726 4.329266 24 C 2.456036 6.720774 8.646484 5.390159 5.504954 25 C 6.433106 1.322148 1.354853 11.768116 4.084451 26 C 3.735060 7.952280 9.793034 4.831895 6.808652 27 C 2.834896 6.440446 8.542234 4.834452 5.529389 28 C 4.871596 8.793479 10.714868 3.509022 7.898489 29 C 4.217817 7.448526 9.580791 3.511582 6.821617 30 C 5.066450 8.570395 10.619542 2.595381 7.905901 31 C 6.468036 9.698382 11.763358 1.159612 9.226396 32 H 3.327088 4.964026 5.975625 10.936279 2.141833 33 H 2.940972 2.716494 4.200881 9.325639 2.162365 34 H 3.963666 3.304068 3.917952 10.955772 2.197213 35 H 2.798415 5.327309 7.104905 9.326720 2.824710 36 H 4.063842 5.509686 6.830701 11.074547 2.769645 37 H 3.273958 6.411373 7.882717 10.188226 3.500172 38 H 3.758894 2.000151 4.091354 9.619179 1.934403 39 H 5.238674 3.566878 4.853782 11.448894 2.708104 40 H 7.575182 5.908087 5.357116 15.012300 4.726863 41 H 7.550850 5.240313 5.595457 13.920347 4.710303 42 H 6.355490 3.227542 2.150855 12.858356 3.921051 43 H 3.355244 7.340139 8.712073 7.736564 5.803129 44 H 7.158303 2.101011 2.148986 11.969050 4.924216 45 H 4.091367 8.411422 10.104110 5.634151 7.119300 46 H 2.461057 5.629332 7.798292 5.654205 4.722914 47 H 5.835870 9.773859 11.635099 3.488797 8.888237 48 H 4.850063 7.532960 9.720977 3.493038 7.133043 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525521 2.529297 0.000000 14 C 1.532056 3.908651 3.081572 0.000000 15 C 1.507025 2.892261 3.867345 2.493818 0.000000 16 C 3.173015 3.085687 1.393390 3.859445 4.490450 17 C 3.557823 3.644805 1.394750 3.618232 4.906224 18 C 3.671335 4.390741 5.883858 4.291004 2.217238 19 C 4.450757 4.387593 2.448620 4.880455 5.828764 20 C 4.735809 4.804312 2.438019 4.683207 6.161371 21 C 4.826924 2.529375 3.452473 6.031756 5.404822 22 C 3.915543 4.534740 6.174733 4.771412 2.436475 23 C 5.073285 5.078191 2.793415 5.202027 6.525050 24 C 4.936922 5.496816 7.012075 5.346382 3.584050 25 C 5.612068 3.472981 4.080605 6.529609 6.168964 26 C 6.158962 6.675917 8.318072 6.586667 4.723083 27 C 5.214409 5.678844 6.994703 5.425112 4.119267 28 C 7.350363 7.785718 9.412995 7.668728 5.971558 29 C 6.575377 6.946425 8.261456 6.692273 5.504187 30 C 7.531142 7.905088 9.390058 7.716547 6.299791 31 C 8.911608 9.227484 10.690910 9.029906 7.717183 32 H 1.093884 2.827336 2.628886 2.152375 2.111176 33 H 2.842755 1.091791 3.461501 4.175625 2.618880 34 H 2.742998 1.089171 2.866608 4.223855 3.054063 35 H 2.164645 4.179437 3.549321 1.090393 2.748822 36 H 2.171201 4.246906 2.712329 1.092620 3.446458 37 H 2.164334 4.705796 4.022631 1.092554 2.726854 38 H 3.222410 2.419342 2.720790 3.771880 3.750716 39 H 3.737906 3.885618 2.128409 3.606917 4.928005 40 H 5.167166 5.066201 3.424111 5.667750 6.473071 41 H 5.614683 5.714465 3.422377 5.379463 7.016623 42 H 4.981808 2.865562 3.745396 6.269529 5.555473 43 H 4.951031 5.405473 7.173812 5.815559 3.496365 44 H 6.468582 4.456014 4.879408 7.253672 7.021193 45 H 6.341033 6.897296 8.601447 6.865075 4.848804 46 H 4.564499 5.031194 6.130404 4.701204 3.713335 47 H 8.288523 8.712915 10.405909 8.628152 6.867546 48 H 7.040387 7.345902 8.495964 7.042663 6.136451 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623575 6.791235 0.000000 19 C 1.383666 2.782515 7.985268 0.000000 20 C 2.755071 1.390403 8.129552 2.423753 0.000000 21 C 3.491756 4.159143 6.818390 4.215571 4.791915 22 C 6.646785 7.273685 1.367406 8.001178 8.542293 23 C 2.365359 2.384783 8.629904 1.386162 1.385113 24 C 7.890900 7.762440 1.475678 9.244996 9.135367 25 C 4.666005 4.190046 7.299445 5.279986 4.851728 26 C 9.115325 9.127099 2.510762 10.481123 10.494483 27 C 8.058929 7.517321 2.482092 9.366381 8.896033 28 C 10.301860 10.113304 3.780893 11.660614 11.493873 29 C 9.375982 8.681294 3.761776 10.665395 10.048635 30 C 10.420903 9.916501 4.270239 11.746649 11.294471 31 C 11.767699 11.135100 5.705982 13.078512 12.502744 32 H 2.754500 3.835464 4.311138 3.979359 4.804510 33 H 4.136647 4.474074 3.596581 5.461206 5.726626 34 H 2.925434 4.168187 4.666821 4.207797 5.167337 35 H 4.583835 3.832187 4.100563 5.607229 4.993665 36 H 3.406265 2.990227 5.353790 4.191247 3.845344 37 H 4.579335 4.618835 4.323583 5.545410 5.575170 38 H 3.999816 2.888765 4.900312 5.050705 4.202130 39 H 3.348937 1.083056 6.579402 3.865514 2.147202 40 H 2.151804 3.864851 8.640549 1.082387 3.408843 41 H 3.838072 2.163535 8.897336 3.398482 1.083084 42 H 3.389184 4.640313 7.065866 4.040003 5.153850 43 H 7.562922 8.310615 2.211319 8.906841 9.566116 44 H 5.551155 4.730314 8.029473 6.047646 5.283372 45 H 9.255979 9.530188 2.741046 10.622062 10.870139 46 H 7.278563 6.543925 2.668202 8.543994 7.914418 47 H 11.243173 11.149544 4.656574 12.609526 12.527835 48 H 9.700010 8.750833 4.629251 10.935666 10.086066 21 22 23 24 25 21 C 0.000000 22 C 6.867581 0.000000 23 C 4.793945 8.835894 0.000000 24 C 7.816982 2.539589 9.776609 0.000000 25 C 2.088616 7.704320 5.338453 7.997315 0.000000 26 C 8.938907 3.035938 11.084365 1.399933 9.195424 27 C 7.884271 3.763275 9.710486 1.399827 7.702768 28 C 9.965256 4.416115 12.180643 2.421252 10.009182 29 C 9.027850 4.946912 10.939493 2.420815 8.652382 30 C 10.006941 5.211788 12.117223 2.794780 9.764375 31 C 11.236736 6.623741 13.388202 4.230549 10.841738 32 H 4.831095 4.224015 4.836627 5.693119 5.969591 33 H 3.243400 3.829510 6.113359 4.585509 3.882366 34 H 2.647154 4.489139 5.156197 5.921479 4.135069 35 H 6.336598 4.874082 5.750359 4.904317 6.507989 36 H 6.022289 5.793397 4.349358 6.405505 6.493228 37 H 6.910334 4.662597 5.961443 5.391954 7.551030 38 H 3.710304 5.646838 5.099097 5.568641 3.194239 39 H 4.615902 7.252684 3.371002 7.380117 4.214284 40 H 4.697741 8.506234 2.160709 9.964701 6.002092 41 H 5.603724 9.413099 2.143075 9.806607 5.336377 42 H 1.080393 6.910468 4.872240 8.184654 3.148067 43 H 7.604639 1.079786 9.805174 2.944077 8.506727 44 H 3.132450 8.545040 5.901543 8.591563 1.080254 45 H 9.156101 2.749297 11.340005 2.161333 9.637385 46 H 7.197642 4.021173 8.793304 2.144979 6.899051 47 H 10.864923 5.081477 13.177746 3.404591 10.970265 48 H 9.296398 5.885201 11.079645 3.404221 8.682652 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722356 2.454245 2.455532 1.435769 32 H 6.807080 6.140800 8.074825 7.519124 8.387942 33 H 5.726432 4.789484 6.796163 6.024962 6.925577 34 H 6.986925 6.324474 8.191536 7.632463 8.477341 35 H 6.201718 4.737541 7.149423 5.917431 7.029282 36 H 7.666879 6.402974 8.731546 7.639926 8.721947 37 H 6.497249 5.641525 7.608514 6.888017 7.781214 38 H 6.926358 5.151310 7.762808 6.223358 7.459312 39 H 8.772882 6.957423 9.651424 8.028838 9.322676 40 H 11.143002 10.193590 12.371225 11.519803 12.545801 41 H 11.188297 9.440411 12.115196 10.514625 11.810795 42 H 9.238769 8.418511 10.348114 9.620507 10.522910 43 H 2.934092 4.300171 4.263565 5.301784 5.288129 44 H 9.792640 8.146999 10.498724 8.976935 10.127217 45 H 1.084553 3.401273 2.132554 3.871248 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405646 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238629 3.322217 0.000000 34 H 9.840940 2.599029 1.779351 0.000000 35 H 8.278162 3.058740 4.261098 4.720125 0.000000 36 H 10.008283 2.496807 4.737947 4.537826 1.776506 37 H 9.099732 2.478572 4.893217 4.857085 1.774729 38 H 8.624280 4.034606 2.557307 3.475652 3.466680 39 H 10.472454 4.285684 4.507771 4.622799 3.501468 40 H 13.904314 4.514567 6.141126 4.681956 6.487719 41 H 12.955661 5.777833 6.575298 6.168832 5.545190 42 H 11.801450 4.751555 3.639194 2.544050 6.734005 43 H 6.629026 5.160642 4.661200 5.263365 5.932399 44 H 11.108816 6.907171 4.771615 5.186596 7.116740 45 H 4.584772 6.835434 5.986928 7.042368 6.638873 46 H 4.601057 5.573707 4.243861 5.789863 3.927027 47 H 2.673484 8.952199 7.712978 9.050936 8.152427 48 H 2.675299 8.048716 6.475204 8.136699 6.159135 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969446 4.807578 0.000000 39 H 3.114158 4.662172 2.413474 0.000000 40 H 5.007849 6.207942 6.026106 4.947820 0.000000 41 H 4.500196 6.268630 4.752588 2.497632 4.296163 42 H 6.248721 7.041166 4.525530 5.267219 4.289722 43 H 6.833325 5.630698 6.634541 8.310806 9.344167 44 H 7.180124 8.307859 3.719404 4.592632 6.800011 45 H 7.953094 6.665758 7.481926 9.286318 11.196302 46 H 5.601839 5.076250 4.192856 5.928604 9.423357 47 H 9.703406 8.498880 8.809611 10.713129 13.283079 48 H 7.904866 7.330852 6.277403 7.993195 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055608 0.000000 43 H 10.456072 7.579632 0.000000 44 H 5.570318 4.163439 9.350249 0.000000 45 H 11.633149 9.333646 2.299855 10.316037 0.000000 46 H 8.415296 7.800370 4.763213 7.314351 4.292755 47 H 13.169191 11.201502 4.722871 11.469412 2.457478 48 H 10.449435 9.982925 6.317890 8.884018 4.955321 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416707649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994998246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000011 -0.000001800 -0.000001357 2 9 0.000000033 -0.000001287 -0.000000649 3 9 -0.000000251 0.000000907 -0.000000280 4 8 -0.000000075 0.000000672 -0.000000062 5 7 -0.000000125 -0.000000639 0.000001941 6 7 0.000000265 -0.000000176 -0.000000769 7 7 0.000000472 0.000000397 0.000002150 8 7 -0.000000027 -0.000000326 0.000002709 9 7 -0.000000101 0.000001184 0.000000334 10 6 -0.000000007 0.000000206 0.000000386 11 6 -0.000000035 -0.000000143 -0.000000805 12 6 -0.000000005 -0.000000630 0.000000519 13 6 -0.000000095 0.000000186 -0.000000318 14 6 -0.000000029 0.000000504 -0.000001884 15 6 -0.000000070 -0.000000769 -0.000000712 16 6 -0.000000073 -0.000000477 0.000000072 17 6 -0.000000104 0.000001228 0.000000002 18 6 -0.000000072 -0.000000837 -0.000000833 19 6 0.000000100 -0.000000171 -0.000000392 20 6 -0.000000303 0.000001435 0.000000000 21 6 0.000000254 -0.000001150 0.000001628 22 6 0.000000242 -0.000001623 -0.000000881 23 6 0.000000310 0.000000821 -0.000000078 24 6 0.000000047 -0.000000358 -0.000000485 25 6 -0.000000505 0.000000198 0.000003072 26 6 0.000000284 -0.000000838 -0.000000634 27 6 -0.000000004 0.000000661 -0.000000421 28 6 -0.000000091 -0.000000649 -0.000000215 29 6 -0.000000166 0.000000929 0.000000118 30 6 -0.000000018 0.000000532 -0.000000238 31 6 -0.000000142 0.000000817 0.000000189 32 1 0.000000161 -0.000000770 -0.000001259 33 1 0.000000046 -0.000000772 0.000000884 34 1 0.000000100 -0.000001340 0.000000366 35 1 -0.000000075 0.000001137 -0.000001480 36 1 -0.000000055 0.000000957 -0.000001738 37 1 -0.000000078 0.000000400 -0.000002370 38 1 -0.000000074 0.000000991 0.000001018 39 1 0.000000041 0.000001873 0.000000251 40 1 0.000000090 -0.000000766 -0.000000472 41 1 -0.000000173 0.000002190 0.000000056 42 1 0.000000051 -0.000001436 0.000001680 43 1 0.000000185 -0.000002251 -0.000001057 44 1 -0.000000023 0.000000794 0.000003343 45 1 0.000000136 -0.000001595 -0.000001040 46 1 0.000000028 0.000000985 -0.000000033 47 1 0.000000088 -0.000000907 -0.000000560 48 1 -0.000000166 0.000001707 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000000927 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 0.000000095 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 19 107 DE= 3.73D-11 DEPred=-3.56D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00186 0.00293 0.00322 0.00435 0.00617 Eigenvalues --- 0.00806 0.01032 0.01240 0.01512 0.01632 Eigenvalues --- 0.01742 0.01853 0.02031 0.02099 0.02108 Eigenvalues --- 0.02151 0.02165 0.02184 0.02199 0.02210 Eigenvalues --- 0.02214 0.02224 0.02248 0.02261 0.02276 Eigenvalues --- 0.02286 0.02303 0.02331 0.02445 0.02514 Eigenvalues --- 0.02570 0.02858 0.03301 0.03727 0.03881 Eigenvalues --- 0.04983 0.05183 0.05473 0.05572 0.05635 Eigenvalues --- 0.05717 0.05930 0.06439 0.06572 0.07228 Eigenvalues --- 0.08158 0.08265 0.08539 0.09491 0.12415 Eigenvalues --- 0.13880 0.14840 0.15290 0.15924 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16012 0.16025 Eigenvalues --- 0.16034 0.16146 0.16178 0.16397 0.17119 Eigenvalues --- 0.17935 0.18978 0.21321 0.21918 0.22281 Eigenvalues --- 0.22762 0.22871 0.23234 0.23994 0.24158 Eigenvalues --- 0.24279 0.24578 0.24761 0.24996 0.25177 Eigenvalues --- 0.25326 0.25911 0.25983 0.26993 0.27736 Eigenvalues --- 0.28687 0.29586 0.30587 0.31487 0.31940 Eigenvalues --- 0.32610 0.32777 0.33681 0.34399 0.34525 Eigenvalues --- 0.34605 0.34841 0.34885 0.34939 0.35155 Eigenvalues --- 0.35464 0.35495 0.35518 0.35634 0.35685 Eigenvalues --- 0.35792 0.35890 0.35959 0.36094 0.36615 Eigenvalues --- 0.36823 0.40486 0.41368 0.42451 0.42630 Eigenvalues --- 0.43233 0.43753 0.44528 0.45737 0.46620 Eigenvalues --- 0.46702 0.46997 0.47541 0.47796 0.47872 Eigenvalues --- 0.48078 0.49189 0.49914 0.51390 0.52212 Eigenvalues --- 0.52876 0.53499 0.54926 0.55928 0.60934 Eigenvalues --- 0.63338 0.65802 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.64664737D-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= 1.86486374D-03 Quartic linear search produced a step of -0.73121. Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 -0.00000 2.18293 A39 2.08226 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.006410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716867 2.594893 2 9 0 -3.549009 -0.961866 1.776667 3 9 0 -6.994116 -0.947355 -1.385852 4 8 0 -0.814750 0.224919 -1.275985 5 7 0 -2.101894 2.015405 0.698674 6 7 0 1.550926 -1.060923 0.252290 7 7 0 -1.836202 2.723530 -0.423204 8 7 0 -3.642082 3.569138 0.631597 9 7 0 8.616245 1.014776 -1.665529 10 6 0 -1.510494 -0.227563 -0.142391 11 6 0 -0.881039 -1.589889 0.279217 12 6 0 -1.350822 0.812437 0.994235 13 6 0 -2.997672 -0.432035 -0.467445 14 6 0 -0.814500 -2.562932 -0.902289 15 6 0 0.484311 -1.420838 0.894331 16 6 0 -3.942818 -0.785173 0.493559 17 6 0 -3.470377 -0.263548 -1.768787 18 6 0 2.651573 -0.990974 1.079623 19 6 0 -5.287141 -0.963896 0.218993 20 6 0 -4.810643 -0.433423 -2.097497 21 6 0 -3.185530 2.525996 1.302942 22 6 0 2.407045 -1.309677 2.386694 23 6 0 -5.697946 -0.780528 -1.092136 24 6 0 3.945294 -0.575426 0.504097 25 6 0 -2.786458 3.642792 -0.416309 26 6 0 5.143790 -0.717389 1.213511 27 6 0 3.977998 -0.023349 -0.781848 28 6 0 6.346648 -0.308216 0.660812 29 6 0 5.176101 0.387242 -1.344884 30 6 0 6.366440 0.247987 -0.623218 31 6 0 7.610789 0.671992 -1.200494 32 1 0 -1.537713 -2.008207 1.047573 33 1 0 -0.294324 1.072314 1.085241 34 1 0 -1.710208 0.424359 1.946354 35 1 0 -0.148928 -2.172593 -1.672747 36 1 0 -1.807669 -2.710421 -1.333198 37 1 0 -0.435149 -3.531230 -0.567376 38 1 0 -0.997096 1.175203 -1.371452 39 1 0 -2.754335 0.001168 -2.537045 40 1 0 -5.985198 -1.234250 1.000778 41 1 0 -5.166155 -0.300275 -3.111870 42 1 0 -3.593470 2.113640 2.214423 43 1 0 3.090652 -1.315284 3.222509 44 1 0 -2.856911 4.391230 -1.192084 45 1 0 5.146234 -1.162975 2.202299 46 1 0 3.049891 0.079766 -1.331635 47 1 0 7.271347 -0.422597 1.214908 48 1 0 5.194710 0.816622 -2.340174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443016 0.000000 3 F 8.743268 4.676590 0.000000 4 O 4.605403 4.266534 6.290537 0.000000 5 N 5.066722 3.481430 6.087448 2.960044 0.000000 6 N 2.560455 5.323803 8.701387 3.096036 4.796473 7 N 5.960381 4.621178 6.403606 2.830841 1.353013 8 N 7.148886 4.674382 5.975361 4.776660 2.188781 9 N 9.351760 12.796454 15.735677 9.472027 11.021308 10 C 3.851076 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123273 6.368281 2.390936 3.829436 12 C 3.658199 2.931276 6.372476 2.405504 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855208 14 C 3.924390 4.149428 6.405589 2.812785 5.018131 15 C 1.746808 4.154135 7.832642 3.017672 4.305172 16 C 5.227559 1.353762 3.587325 3.733146 3.357724 17 C 6.243754 3.614425 3.609843 2.744778 3.626946 18 C 2.535818 6.239706 9.955891 4.363792 5.637277 19 C 6.533466 2.333978 2.342982 4.863180 4.387724 20 C 7.389966 4.108542 2.353320 4.132246 4.599201 21 C 5.931035 3.538603 5.813700 4.191231 1.341681 22 C 1.716823 5.997307 10.136331 5.113723 5.851164 23 C 7.488392 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611396 11.107697 5.144635 6.581699 25 C 7.093361 5.156889 6.301892 4.038382 2.088110 26 C 4.710919 8.714452 12.415246 6.526081 7.761003 27 C 4.967475 8.005164 11.027506 4.824546 6.581304 28 C 6.084588 9.979801 13.511969 7.437812 8.762335 29 C 6.286456 9.364385 12.243243 5.993446 7.732804 30 C 6.762837 10.273233 13.435583 7.210834 8.751220 31 C 8.194577 11.665079 14.695573 8.437730 9.987383 32 H 2.779034 2.381537 6.067891 3.302794 4.077927 33 H 3.339747 3.899864 7.421090 2.562091 2.075130 34 H 3.327037 2.309027 6.395692 3.350386 2.059502 35 H 4.385496 4.992481 6.959893 2.519683 5.193943 36 H 4.792730 3.970008 5.478176 3.099255 5.152524 37 H 3.834292 4.668221 7.096925 3.841208 5.928413 38 H 5.211160 4.581481 6.361580 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324290 3.866873 40 H 6.940274 2.571228 2.606957 5.834925 5.072630 41 H 8.342749 5.191402 2.596015 4.751950 5.410390 42 H 5.805417 3.106823 5.822033 4.844739 2.128836 43 H 2.454236 6.804445 11.093913 6.153116 6.665266 44 H 8.042146 6.160204 6.756811 4.640647 3.128827 45 H 4.446119 8.707977 12.661335 7.039747 8.055951 46 H 4.891282 7.368312 10.096533 3.867766 5.865982 47 H 6.788082 10.848341 14.510092 8.485800 9.698866 48 H 7.106959 9.826700 12.352725 6.131576 7.994506 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967688 2.255850 0.000000 9 N 7.609552 10.663811 12.730599 0.000000 10 C 3.197273 2.982263 4.422404 10.315725 0.000000 11 C 2.488973 4.473401 5.862004 10.038163 1.558814 12 C 3.532719 2.428375 3.602885 10.317834 1.548875 13 C 4.647931 3.362820 4.199112 11.764852 1.535959 14 C 3.030565 5.405560 6.924616 10.115409 2.552607 15 C 1.295926 4.929144 6.480432 8.866423 2.545180 16 C 5.505949 4.193958 4.366866 12.869792 2.575182 17 C 5.471201 3.661114 4.525573 12.154473 2.547077 18 C 1.378694 6.016324 7.784950 6.865581 4.404420 19 C 6.838837 5.091022 4.839923 14.169358 3.864693 20 C 6.810640 4.649399 4.983371 13.511669 3.841329 21 C 6.033562 2.199837 1.321850 12.262850 3.532254 22 C 2.313115 6.493646 7.967129 7.770312 4.786894 23 C 7.377821 5.257277 5.110521 14.437727 4.329266 24 C 2.456036 6.720766 8.646499 5.390158 5.504960 25 C 6.433107 1.322148 1.354853 11.768120 4.084453 26 C 3.735055 7.952298 9.793084 4.831895 6.808663 27 C 2.834904 6.440411 8.542214 4.834452 5.529390 28 C 4.871592 8.793498 10.714918 3.509022 7.898501 29 C 4.217824 7.448499 9.580777 3.511582 6.821621 30 C 5.066451 8.570394 10.619563 2.595381 7.905910 31 C 6.468038 9.698382 11.763380 1.159612 9.226406 32 H 3.327088 4.964033 5.975633 10.936279 2.141834 33 H 2.940996 2.716488 4.200882 9.325678 2.162367 34 H 3.963699 3.304068 3.917953 10.955817 2.197212 35 H 2.798407 5.327314 7.104900 9.326716 2.824711 36 H 4.063837 5.509695 6.830692 11.074544 2.769643 37 H 3.273952 6.411377 7.882714 10.188221 3.500171 38 H 3.758885 2.000148 4.091342 9.619176 1.934404 39 H 5.238673 3.566869 4.853741 11.448888 2.708104 40 H 7.575186 5.908123 5.357147 15.012310 4.726863 41 H 7.550850 5.240317 5.595418 13.920338 4.710303 42 H 6.355520 3.227542 2.150854 12.858408 3.921045 43 H 3.355244 7.340104 8.712067 7.736554 5.803123 44 H 7.158297 2.101011 2.148986 11.969039 4.924219 45 H 4.091355 8.411456 10.104182 5.634152 7.119311 46 H 2.461073 5.629267 7.798237 5.654205 4.722908 47 H 5.835865 9.773893 11.635168 3.488798 8.888252 48 H 4.850073 7.532915 9.720940 3.493037 7.133045 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081567 0.000000 15 C 1.507025 2.892267 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859429 4.490452 17 C 3.557832 3.644797 1.394750 3.618241 4.906228 18 C 3.671335 4.390757 5.883860 4.291001 2.217237 19 C 4.450756 4.387592 2.448620 4.880441 5.828768 20 C 4.735818 4.804304 2.438019 4.683214 6.161376 21 C 4.826925 2.529375 3.452464 6.031750 5.404830 22 C 3.915543 4.534741 6.174734 4.771416 2.436475 23 C 5.073289 5.078185 2.793414 5.202023 6.525055 24 C 4.936923 5.496840 7.012079 5.346377 3.584050 25 C 5.612070 3.472981 4.080617 6.529610 6.168958 26 C 6.158955 6.675960 8.318080 6.586643 4.723078 27 C 5.214418 5.678850 6.994702 5.425130 4.119273 28 C 7.350358 7.785761 9.413003 7.668708 5.971554 29 C 6.575386 6.946437 8.261458 6.692288 5.504192 30 C 7.531144 7.905117 9.390063 7.716544 6.299791 31 C 8.911610 9.227515 10.690916 9.029903 7.717183 32 H 1.093884 2.827332 2.628894 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175629 2.618878 34 H 2.743002 1.089171 2.866600 4.223857 3.054081 35 H 2.164646 4.179443 3.549315 1.090393 2.748821 36 H 2.171201 4.246903 2.712321 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726857 38 H 3.222407 2.419338 2.720799 3.771884 3.750702 39 H 3.737917 3.885607 2.128408 3.606937 4.928008 40 H 5.167163 5.066203 3.424111 5.667731 6.473074 41 H 5.614694 5.714455 3.422377 5.379476 7.016628 42 H 4.981810 2.865564 3.745377 6.269521 5.555490 43 H 4.951031 5.405469 7.173813 5.815565 3.496365 44 H 6.468584 4.456013 4.879426 7.253674 7.021183 45 H 6.341019 6.897348 8.601454 6.865034 4.848794 46 H 4.564515 5.031178 6.130398 4.701245 3.713346 47 H 8.288516 8.712968 10.405920 8.628122 6.867541 48 H 7.040400 7.345903 8.495963 7.042692 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791234 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491765 4.159112 6.818410 4.215573 4.791883 22 C 6.646791 7.273685 1.367406 8.001187 8.542296 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890908 7.762439 1.475678 9.245002 9.135366 25 C 4.666037 4.190040 7.299437 5.280019 4.851726 26 C 9.115338 9.127100 2.510761 10.481133 10.494482 27 C 8.058932 7.517316 2.482092 9.366383 8.896028 28 C 10.301873 10.113304 3.780892 11.660625 11.493872 29 C 9.375986 8.681290 3.761775 10.665398 10.048631 30 C 10.420912 9.916499 4.270237 11.746656 11.294468 31 C 11.767709 11.135099 5.705981 13.078519 12.502741 32 H 2.754502 3.835481 4.311137 3.979365 4.804528 33 H 4.136648 4.474072 3.596595 5.461205 5.726623 34 H 2.925428 4.168175 4.666853 4.207788 5.167322 35 H 4.583821 3.832192 4.100558 5.607215 4.993667 36 H 3.406242 2.990239 5.353787 4.191226 3.845352 37 H 4.579318 4.618846 4.323582 5.545395 5.575179 38 H 3.999827 2.888771 4.900294 5.050717 4.202137 39 H 3.348938 1.083056 6.579397 3.865514 2.147202 40 H 2.151803 3.864852 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398482 1.083084 42 H 3.389179 4.640273 7.065901 4.039986 5.153804 43 H 7.562929 8.310613 2.211318 8.906851 9.566118 44 H 5.551192 4.730316 8.029456 6.047688 5.283381 45 H 9.255992 9.530187 2.741043 10.622073 10.870138 46 H 7.278560 6.543918 2.668203 8.543991 7.914411 47 H 11.243190 11.149546 4.656573 12.609539 12.527835 48 H 9.700011 8.750828 4.629251 10.935666 10.086060 21 22 23 24 25 21 C 0.000000 22 C 6.867591 0.000000 23 C 4.793927 8.835900 0.000000 24 C 7.817009 2.539587 9.776610 0.000000 25 C 2.088616 7.704301 5.338470 7.997312 0.000000 26 C 8.938966 3.035940 11.084369 1.399933 9.195451 27 C 7.884266 3.763269 9.710484 1.399827 7.702732 28 C 9.965315 4.416114 12.180647 2.421252 10.009210 29 C 9.027852 4.946905 10.939491 2.420815 8.652352 30 C 10.006974 5.211784 12.117224 2.794779 9.764376 31 C 11.236771 6.623736 13.388203 4.230548 10.841740 32 H 4.831099 4.224015 4.836641 5.693118 5.969599 33 H 3.243402 3.829498 6.113356 4.585536 3.882363 34 H 2.647155 4.489160 5.156183 5.921518 4.135070 35 H 6.336593 4.874083 5.750352 4.904310 6.507987 36 H 6.022275 5.793400 4.349351 6.405501 6.493230 37 H 6.910331 4.662606 5.961440 5.391950 7.551031 38 H 3.710292 5.646810 5.099106 5.568628 3.194231 39 H 4.615863 7.252680 3.371002 7.380111 4.214259 40 H 4.697754 8.506245 2.160709 9.964709 6.002134 41 H 5.603682 9.413101 2.143075 9.806602 5.336365 42 H 1.080393 6.910496 4.872203 8.184696 3.148067 43 H 7.604645 1.079786 9.805181 2.944073 8.506700 44 H 3.132450 8.545012 5.901572 8.591548 1.080254 45 H 9.156180 2.749304 11.340009 2.161333 9.637432 46 H 7.197604 4.021165 8.793299 2.144979 6.898981 47 H 10.865000 5.081479 13.177751 3.404590 10.970310 48 H 9.296380 5.885194 11.079641 3.404221 8.682600 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807072 6.140807 8.074819 7.519130 8.387942 33 H 5.726480 4.789492 6.796213 6.024979 6.925613 34 H 6.986983 6.324494 8.191594 7.632488 8.477384 35 H 6.201691 4.737560 7.149400 5.917447 7.029277 36 H 7.666856 6.402991 8.731526 7.639940 8.721943 37 H 6.497217 5.641551 7.608485 6.888038 7.781209 38 H 6.926357 5.151284 7.762809 6.223339 7.459306 39 H 8.772877 6.957415 9.651419 8.028830 9.322670 40 H 11.143015 10.193593 12.371239 11.519807 12.545810 41 H 11.188292 9.440405 12.115190 10.514617 11.810788 42 H 9.238845 8.418521 10.348190 9.620524 10.522959 43 H 2.934097 4.300158 4.263565 5.301770 5.288120 44 H 9.792655 8.146949 10.498739 8.976890 10.127204 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238668 3.322205 0.000000 34 H 9.840983 2.599027 1.779351 0.000000 35 H 8.278158 3.058740 4.261110 4.720132 0.000000 36 H 10.008280 2.496808 4.737948 4.537819 1.776506 37 H 9.099727 2.478570 4.893219 4.857087 1.774729 38 H 8.624276 4.034606 2.557306 3.475648 3.466685 39 H 10.472447 4.285703 4.507767 4.622787 3.501484 40 H 13.904324 4.514569 6.141126 4.681948 6.487702 41 H 12.955653 5.777854 6.575294 6.168817 5.545197 42 H 11.801501 4.751558 3.639200 2.544053 6.734000 43 H 6.629016 5.160644 4.661180 5.263382 5.932402 44 H 11.108804 6.907181 4.771610 5.186596 7.116739 45 H 4.584773 6.835418 5.986986 7.042438 6.638829 46 H 4.601056 5.573721 4.243844 5.789861 3.927075 47 H 2.673484 8.952189 7.713038 9.051004 8.152394 48 H 2.675298 8.048727 6.475210 8.136712 6.159167 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807580 0.000000 39 H 3.114184 4.662194 2.413473 0.000000 40 H 5.007822 6.207920 6.026118 4.947820 0.000000 41 H 4.500213 6.268647 4.752593 2.497633 4.296163 42 H 6.248701 7.041161 4.525519 5.267175 4.289717 43 H 6.833331 5.630713 6.634507 8.310799 9.344181 44 H 7.180131 8.307861 3.719397 4.592612 6.800062 45 H 7.953055 6.665701 7.481930 9.286312 11.196317 46 H 5.601877 5.076306 4.192812 5.928594 9.423355 47 H 9.703376 8.498837 8.809619 10.713124 13.283096 48 H 7.904894 7.330890 6.277378 7.993187 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055554 0.000000 43 H 10.456074 7.579660 0.000000 44 H 5.570315 4.163439 9.350210 0.000000 45 H 11.633143 9.333744 2.299878 10.316072 0.000000 46 H 8.415289 7.800347 4.763197 7.314267 4.292755 47 H 13.169185 11.201597 4.722876 11.469444 2.457480 48 H 10.449426 9.982921 6.317873 8.883948 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411535721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989826389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2947 326. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000184 -0.000001891 -0.000001213 2 9 0.000000092 -0.000001309 -0.000000403 3 9 -0.000000071 0.000000936 -0.000000235 4 8 -0.000000127 0.000000878 0.000000212 5 7 0.000000040 -0.000000522 0.000001690 6 7 0.000000011 -0.000000067 -0.000000826 7 7 0.000000056 0.000000422 0.000002026 8 7 0.000000003 -0.000000517 0.000002836 9 7 0.000000018 0.000001227 0.000000297 10 6 -0.000000012 0.000000098 -0.000000073 11 6 -0.000000011 -0.000000261 -0.000000965 12 6 0.000000042 -0.000000713 0.000000704 13 6 -0.000000008 0.000000363 -0.000000191 14 6 -0.000000023 0.000000595 -0.000001738 15 6 0.000000006 -0.000000706 -0.000000884 16 6 0.000000003 -0.000000334 -0.000000280 17 6 -0.000000078 0.000001172 0.000000083 18 6 0.000000046 -0.000000770 -0.000000702 19 6 0.000000048 -0.000000199 -0.000000283 20 6 -0.000000084 0.000001461 0.000000024 21 6 -0.000000080 -0.000000943 0.000001980 22 6 0.000000133 -0.000001748 -0.000000913 23 6 -0.000000044 0.000000763 -0.000000259 24 6 0.000000054 -0.000000368 -0.000000505 25 6 -0.000000022 0.000000184 0.000002778 26 6 0.000000206 -0.000000771 -0.000000634 27 6 -0.000000008 0.000000508 -0.000000321 28 6 0.000000007 -0.000000370 -0.000000609 29 6 0.000000207 0.000000899 0.000000175 30 6 0.000000160 0.000000533 -0.000000204 31 6 -0.000000608 0.000000646 0.000000396 32 1 0.000000064 -0.000000757 -0.000001275 33 1 0.000000076 -0.000000753 0.000000858 34 1 0.000000087 -0.000001418 0.000000477 35 1 -0.000000092 0.000001162 -0.000001451 36 1 -0.000000044 0.000000937 -0.000001735 37 1 -0.000000034 0.000000396 -0.000002389 38 1 -0.000000081 0.000000916 0.000000952 39 1 -0.000000075 0.000001792 0.000000241 40 1 0.000000041 -0.000000742 -0.000000482 41 1 -0.000000163 0.000002167 0.000000116 42 1 0.000000121 -0.000001561 0.000001708 43 1 0.000000153 -0.000002309 -0.000001052 44 1 -0.000000058 0.000000818 0.000003329 45 1 0.000000104 -0.000001500 -0.000001005 46 1 -0.000000076 0.000000889 -0.000000055 47 1 -0.000000004 -0.000000816 -0.000000577 48 1 -0.000000158 0.000001582 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000080 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 19 108 DE= -2.27D-11 DEPred=-5.01D-11 R= 4.54D-01 Trust test= 4.54D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00307 0.00345 0.00475 0.00661 Eigenvalues --- 0.00792 0.01048 0.01202 0.01514 0.01630 Eigenvalues --- 0.01832 0.01886 0.02046 0.02099 0.02108 Eigenvalues --- 0.02151 0.02164 0.02182 0.02200 0.02210 Eigenvalues --- 0.02221 0.02228 0.02247 0.02263 0.02277 Eigenvalues --- 0.02286 0.02309 0.02333 0.02424 0.02532 Eigenvalues --- 0.02553 0.02865 0.03293 0.03721 0.03890 Eigenvalues --- 0.04974 0.05152 0.05496 0.05599 0.05636 Eigenvalues --- 0.05719 0.05882 0.06413 0.06469 0.07157 Eigenvalues --- 0.08148 0.08238 0.08514 0.09468 0.12441 Eigenvalues --- 0.13888 0.15144 0.15297 0.15896 0.15998 Eigenvalues --- 0.15999 0.16002 0.16006 0.16015 0.16024 Eigenvalues --- 0.16034 0.16157 0.16196 0.16571 0.17288 Eigenvalues --- 0.17946 0.19039 0.21218 0.21913 0.22403 Eigenvalues --- 0.22757 0.22910 0.23545 0.23944 0.24164 Eigenvalues --- 0.24318 0.24664 0.24904 0.24999 0.25192 Eigenvalues --- 0.25356 0.25919 0.26052 0.26926 0.27803 Eigenvalues --- 0.28962 0.29948 0.30590 0.31373 0.31925 Eigenvalues --- 0.32724 0.32960 0.33886 0.34476 0.34549 Eigenvalues --- 0.34606 0.34841 0.34878 0.34934 0.35261 Eigenvalues --- 0.35465 0.35498 0.35512 0.35634 0.35693 Eigenvalues --- 0.35829 0.35928 0.36043 0.36082 0.36602 Eigenvalues --- 0.37257 0.41232 0.41241 0.42579 0.42847 Eigenvalues --- 0.43628 0.43691 0.44652 0.46017 0.46632 Eigenvalues --- 0.46735 0.47059 0.47486 0.47845 0.47876 Eigenvalues --- 0.48062 0.49775 0.50395 0.51924 0.52496 Eigenvalues --- 0.53361 0.53775 0.54888 0.56064 0.60963 Eigenvalues --- 0.63338 0.66135 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.56283206D-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: 0.42231 0.57769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 0.00000 -0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 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0.00000 1.92894 A55 2.14085 0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 -0.00000 0.00000 -0.00000 2.12921 A63 2.12275 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 -0.00000 0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 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0.00001 -0.74549 D7 1.36991 -0.00000 -0.00001 0.00002 0.00001 1.36992 D8 3.03581 -0.00000 0.00000 -0.00001 -0.00001 3.03581 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03236 -0.00000 0.00001 -0.00002 -0.00001 -1.03237 D11 1.05129 -0.00000 0.00001 -0.00002 -0.00001 1.05128 D12 3.11691 -0.00000 0.00001 -0.00002 -0.00001 3.11690 D13 1.96476 -0.00000 0.00001 -0.00003 -0.00002 1.96474 D14 -2.23477 -0.00000 0.00001 -0.00003 -0.00002 -2.23479 D15 -0.16915 -0.00000 0.00001 -0.00003 -0.00002 -0.16917 D16 -0.01773 0.00000 -0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 0.00000 -0.00000 0.00000 -0.00000 3.12858 D18 -3.02689 0.00000 -0.00000 0.00001 0.00001 -3.02688 D19 0.11942 0.00000 -0.00000 0.00001 0.00001 0.11943 D20 -0.00584 -0.00000 -0.00000 0.00000 -0.00000 -0.00584 D21 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D22 0.00116 -0.00000 0.00000 -0.00000 0.00000 0.00117 D23 -3.12669 -0.00000 -0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D25 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 -0.00000 0.00000 0.00000 0.01536 D27 -3.13120 -0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D30 -0.90578 0.00000 0.00001 -0.00001 -0.00000 -0.90578 D31 1.26151 0.00000 0.00001 -0.00001 -0.00000 1.26151 D32 -2.97533 -0.00000 0.00001 -0.00001 -0.00000 -2.97533 D33 -2.97621 -0.00000 0.00001 -0.00001 -0.00000 -2.97621 D34 -0.80892 -0.00000 0.00001 -0.00001 -0.00000 -0.80892 D35 1.23743 -0.00000 0.00001 -0.00001 -0.00000 1.23742 D36 1.19003 -0.00000 0.00001 -0.00001 -0.00000 1.19003 D37 -2.92586 -0.00000 0.00001 -0.00001 -0.00000 -2.92586 D38 -0.87952 -0.00000 0.00001 -0.00001 -0.00000 -0.87952 D39 1.23619 0.00000 0.00001 -0.00000 0.00000 1.23619 D40 -0.84766 -0.00000 0.00001 -0.00000 0.00000 -0.84765 D41 -2.95396 -0.00000 0.00001 -0.00000 0.00000 -2.95396 D42 -2.99277 0.00000 0.00001 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-0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.001234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716878 2.594891 2 9 0 -3.549011 -0.961874 1.776663 3 9 0 -6.994111 -0.947348 -1.385861 4 8 0 -0.814749 0.224929 -1.275978 5 7 0 -2.101898 2.015405 0.698688 6 7 0 1.550927 -1.060921 0.252290 7 7 0 -1.836198 2.723540 -0.423182 8 7 0 -3.642100 3.569122 0.631602 9 7 0 8.616245 1.014765 -1.665542 10 6 0 -1.510492 -0.227558 -0.142387 11 6 0 -0.881038 -1.589887 0.279215 12 6 0 -1.350823 0.812437 0.994244 13 6 0 -2.997670 -0.432029 -0.467444 14 6 0 -0.814501 -2.562925 -0.902294 15 6 0 0.484312 -1.420838 0.894330 16 6 0 -3.942818 -0.785173 0.493555 17 6 0 -3.470372 -0.263535 -1.768786 18 6 0 2.651575 -0.990976 1.079623 19 6 0 -5.287140 -0.963896 0.218987 20 6 0 -4.810638 -0.433409 -2.097499 21 6 0 -3.185547 2.525980 1.302945 22 6 0 2.407047 -1.309687 2.386692 23 6 0 -5.697942 -0.780521 -1.092142 24 6 0 3.945296 -0.575427 0.504097 25 6 0 -2.786463 3.642793 -0.416293 26 6 0 5.143787 -0.717347 1.213527 27 6 0 3.978005 -0.023395 -0.781867 28 6 0 6.346645 -0.308176 0.660824 29 6 0 5.176107 0.387193 -1.344906 30 6 0 6.366441 0.247981 -0.623225 31 6 0 7.610789 0.671983 -1.200505 32 1 0 -1.537712 -2.008207 1.047571 33 1 0 -0.294325 1.072316 1.085251 34 1 0 -1.710208 0.424354 1.946361 35 1 0 -0.148931 -2.172582 -1.672752 36 1 0 -1.807670 -2.710413 -1.333201 37 1 0 -0.435148 -3.531223 -0.567386 38 1 0 -0.997088 1.175214 -1.371438 39 1 0 -2.754329 0.001186 -2.537041 40 1 0 -5.985198 -1.234255 1.000769 41 1 0 -5.166148 -0.300256 -3.111873 42 1 0 -3.593494 2.113613 2.214417 43 1 0 3.090654 -1.315302 3.222507 44 1 0 -2.856913 4.391236 -1.192062 45 1 0 5.146229 -1.162895 2.202332 46 1 0 3.049901 0.079688 -1.331666 47 1 0 7.271340 -0.422523 1.214935 48 1 0 5.194719 0.816538 -2.340212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605404 4.266533 6.290535 0.000000 5 N 5.066726 3.481430 6.087446 2.960044 0.000000 6 N 2.560455 5.323804 8.701386 3.096035 4.796475 7 N 5.960383 4.621182 6.403611 2.830845 1.353013 8 N 7.148893 4.674372 5.975336 4.776653 2.188781 9 N 9.351762 12.796457 15.735671 9.472024 11.021318 10 C 3.851078 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368281 2.390936 3.829436 12 C 3.658203 2.931277 6.372476 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418774 2.855206 14 C 3.924389 4.149424 6.405585 2.812786 5.018130 15 C 1.746809 4.154137 7.832642 3.017672 4.305174 16 C 5.227563 1.353762 3.587325 3.733145 3.357723 17 C 6.243755 3.614425 3.609843 2.744776 3.626943 18 C 2.535818 6.239709 9.955892 4.363792 5.637281 19 C 6.533469 2.333978 2.342982 4.863179 4.387723 20 C 7.389968 4.108542 2.353320 4.132244 4.599199 21 C 5.931042 3.538593 5.813677 4.191225 1.341681 22 C 1.716823 5.997311 10.136332 5.113723 5.851169 23 C 7.488394 3.588989 1.339461 4.989018 4.894467 24 C 3.983695 7.611399 11.107696 5.144634 6.581704 25 C 7.093365 5.156887 6.301885 4.038380 2.088110 26 C 4.710919 8.714451 12.415245 6.526076 7.760988 27 C 4.967477 8.005172 11.027503 4.824551 6.581334 28 C 6.084589 9.979800 13.511966 7.437806 8.762324 29 C 6.286458 9.364392 12.243238 5.993449 7.732832 30 C 6.762839 10.273236 13.435579 7.210832 8.751228 31 C 8.194580 11.665082 14.695568 8.437727 9.987392 32 H 2.779034 2.381536 6.067892 3.302794 4.077926 33 H 3.339753 3.899866 7.421090 2.562091 2.075130 34 H 3.327040 2.309030 6.395694 3.350386 2.059503 35 H 4.385497 4.992477 6.959885 2.519682 5.193942 36 H 4.792728 3.970002 5.478170 3.099258 5.152523 37 H 3.834290 4.668219 7.096923 3.841208 5.928413 38 H 5.211158 4.581484 6.361586 0.972319 2.492377 39 H 6.448614 4.490774 4.494517 2.324288 3.866871 40 H 6.940278 2.571228 2.606957 5.834924 5.072629 41 H 8.342751 5.191402 2.596015 4.751948 5.410387 42 H 5.805426 3.106803 5.822000 4.844731 2.128835 43 H 2.454234 6.804449 11.093915 6.153117 6.665273 44 H 8.042150 6.160204 6.756807 4.640646 3.128827 45 H 4.446120 8.707973 12.661337 7.039741 8.055921 46 H 4.891284 7.368324 10.096530 3.867778 5.866035 47 H 6.788083 10.848337 14.510089 8.485792 9.698844 48 H 7.106961 9.826709 12.352719 6.131582 7.994549 6 7 8 9 10 6 N 0.000000 7 N 5.123575 0.000000 8 N 6.967690 2.255850 0.000000 9 N 7.609551 10.663814 12.730618 0.000000 10 C 3.197273 2.982266 4.422397 10.315725 0.000000 11 C 2.488973 4.473404 5.861997 10.038161 1.558814 12 C 3.532721 2.428374 3.602884 10.317841 1.548875 13 C 4.647931 3.362825 4.199096 11.764849 1.535959 14 C 3.030566 5.405564 6.924605 10.115403 2.552607 15 C 1.295926 4.929146 6.480433 8.866422 2.545181 16 C 5.505949 4.193963 4.366850 12.869791 2.575182 17 C 5.471199 3.661120 4.525552 12.154465 2.547076 18 C 1.378694 6.016324 7.784958 6.865582 4.404420 19 C 6.838836 5.091028 4.839903 14.169356 3.864693 20 C 6.810638 4.649405 4.983346 13.511661 3.841328 21 C 6.033566 2.199837 1.321850 12.262870 3.532246 22 C 2.313114 6.493646 7.967139 7.770316 4.786895 23 C 7.377820 5.257283 5.110497 14.437721 4.329265 24 C 2.456036 6.720767 8.646510 5.390158 5.504960 25 C 6.433108 1.322148 1.354853 11.768131 4.084451 26 C 3.735059 7.952277 9.793073 4.831895 6.808659 27 C 2.834898 6.440440 8.542252 4.834452 5.529396 28 C 4.871594 8.793480 10.714911 3.509022 7.898497 29 C 4.217819 7.448524 9.580816 3.511582 6.821626 30 C 5.066450 8.570396 10.619579 2.595381 7.905910 31 C 6.468036 9.698386 11.763399 1.159612 9.226406 32 H 3.327088 4.964035 5.975624 10.936278 2.141834 33 H 2.941000 2.716483 4.200885 9.325687 2.162367 34 H 3.963700 3.304068 3.917955 10.955823 2.197212 35 H 2.798409 5.327317 7.104889 9.326711 2.824710 36 H 4.063838 5.509700 6.830677 11.074538 2.769643 37 H 3.273952 6.411381 7.882704 10.188212 3.500171 38 H 3.758879 2.000152 4.091339 9.619169 1.934404 39 H 5.238671 3.566873 4.853721 11.448878 2.708103 40 H 7.575186 5.908128 5.357129 15.012310 4.726863 41 H 7.550848 5.240322 5.595392 13.920327 4.710303 42 H 6.355523 3.227542 2.150854 12.858432 3.921033 43 H 3.355244 7.340107 8.712082 7.736562 5.803124 44 H 7.158297 2.101011 2.148986 11.969048 4.924218 45 H 4.091364 8.411420 10.104153 5.634152 7.119305 46 H 2.461062 5.629322 7.798298 5.654205 4.722920 47 H 5.835868 9.773862 11.635149 3.488798 8.888246 48 H 4.850066 7.532958 9.720997 3.493038 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859425 4.490453 17 C 3.557832 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390760 5.883860 4.291002 2.217238 19 C 4.450755 4.387593 2.448620 4.880437 5.828768 20 C 4.735818 4.804303 2.438019 4.683211 6.161376 21 C 4.826918 2.529375 3.452447 6.031740 5.404831 22 C 3.915543 4.534745 6.174735 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202020 6.525055 24 C 4.936922 5.496843 7.012078 5.346377 3.584050 25 C 5.612068 3.472980 4.080612 6.529606 6.168959 26 C 6.158960 6.675948 8.318077 6.586657 4.723081 27 C 5.214412 5.678872 6.994704 5.425110 4.119269 28 C 7.350361 7.785753 9.412999 7.668718 5.971557 29 C 6.575380 6.946457 8.261458 6.692270 5.504189 30 C 7.531142 7.905123 9.390061 7.716540 6.299791 31 C 8.911608 9.227521 10.690913 9.029898 7.717183 32 H 1.093884 2.827332 2.628894 2.152375 2.111176 33 H 2.842754 1.091791 3.461501 4.175631 2.618883 34 H 2.743002 1.089171 2.866602 4.223856 3.054082 35 H 2.164646 4.179443 3.549311 1.090393 2.748822 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419336 2.720803 3.771885 3.750698 39 H 3.737918 3.885606 2.128409 3.606937 4.928007 40 H 5.167162 5.066204 3.424111 5.667726 6.473075 41 H 5.614694 5.714454 3.422377 5.379475 7.016628 42 H 4.981800 2.865564 3.745354 6.269505 5.555491 43 H 4.951031 5.405474 7.173814 5.815564 3.496365 44 H 6.468583 4.456012 4.879423 7.253673 7.021184 45 H 6.341029 6.897325 8.601451 6.865062 4.848801 46 H 4.564504 5.031217 6.130404 4.701208 3.713339 47 H 8.288521 8.712951 10.405914 8.628139 6.867544 48 H 7.040391 7.345933 8.495965 7.042663 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791233 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390403 8.129552 2.423753 0.000000 21 C 3.491748 4.159092 6.818419 4.215553 4.791860 22 C 6.646794 7.273685 1.367406 8.001189 8.542296 23 C 2.365358 2.384783 8.629907 1.386161 1.385113 24 C 7.890909 7.762436 1.475678 9.245002 9.135363 25 C 4.666033 4.190032 7.299441 5.280014 4.851717 26 C 9.115336 9.127096 2.510762 10.481132 10.494480 27 C 8.058935 7.517313 2.482092 9.366384 8.896024 28 C 10.301871 10.113299 3.780893 11.660623 11.493868 29 C 9.375989 8.681286 3.761776 10.665399 10.048624 30 C 10.420912 9.916494 4.270238 11.746655 11.294462 31 C 11.767709 11.135092 5.705982 13.078518 12.502733 32 H 2.754502 3.835482 4.311138 3.979365 4.804529 33 H 4.136649 4.474070 3.596600 5.461206 5.726621 34 H 2.925431 4.168176 4.666855 4.207791 5.167323 35 H 4.583816 3.832187 4.100560 5.607209 4.993661 36 H 3.406236 2.990238 5.353788 4.191220 3.845350 37 H 4.579316 4.618846 4.323581 5.545393 5.575179 38 H 3.999831 2.888775 4.900288 5.050722 4.202143 39 H 3.348938 1.083057 6.579396 3.865515 2.147202 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389152 4.640248 7.065912 4.039955 5.153774 43 H 7.562932 8.310613 2.211319 8.906854 9.566119 44 H 5.551190 4.730311 8.029458 6.047686 5.283376 45 H 9.255990 9.530186 2.741045 10.622073 10.870138 46 H 7.278566 6.543916 2.668202 8.543994 7.914407 47 H 11.243186 11.149540 4.656574 12.609536 12.527830 48 H 9.700015 8.750823 4.629251 10.935667 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793904 8.835902 0.000000 24 C 7.817020 2.539589 9.776609 0.000000 25 C 2.088616 7.704306 5.338463 7.997317 0.000000 26 C 8.938958 3.035939 11.084367 1.399933 9.195434 27 C 7.884302 3.763273 9.710482 1.399827 7.702766 28 C 9.965312 4.416115 12.180644 2.421252 10.009195 29 C 9.027889 4.946910 10.939487 2.420815 8.652385 30 C 10.006991 5.211787 12.117221 2.794780 9.764385 31 C 11.236789 6.623740 13.388198 4.230548 10.841750 32 H 4.831090 4.224015 4.836642 5.693118 5.969596 33 H 3.243407 3.829504 6.113356 4.585541 3.882362 34 H 2.647157 4.489162 5.156185 5.921521 4.135070 35 H 6.336583 4.874084 5.750345 4.904311 6.507983 36 H 6.022260 5.793400 4.349346 6.405501 6.493226 37 H 6.910321 4.662604 5.961438 5.391947 7.551028 38 H 3.710289 5.646805 5.099112 5.568621 3.194230 39 H 4.615845 7.252678 3.371003 7.380107 4.214251 40 H 4.697736 8.506248 2.160709 9.964710 6.002130 41 H 5.603660 9.413100 2.143075 9.806599 5.336355 42 H 1.080393 6.910510 4.872171 8.184711 3.148067 43 H 7.604661 1.079786 9.805183 2.944076 8.506708 44 H 3.132450 8.545015 5.901568 8.591551 1.080254 45 H 9.156155 2.749300 11.340010 2.161333 9.637397 46 H 7.197661 4.021170 8.793298 2.144979 6.899041 47 H 10.864985 5.081478 13.177748 3.404591 10.970282 48 H 9.296431 5.885199 11.079637 3.404221 8.682652 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807077 6.140802 8.074822 7.519125 8.387942 33 H 5.726466 4.789522 6.796203 6.025005 6.925621 34 H 6.986972 6.324513 8.191586 7.632506 8.477389 35 H 6.201708 4.737539 7.149412 5.917428 7.029274 36 H 7.666870 6.402973 8.731536 7.639923 8.721940 37 H 6.497235 5.641523 7.608498 6.888011 7.781202 38 H 6.926339 5.151291 7.762792 6.223344 7.459298 39 H 8.772873 6.957410 9.651413 8.028823 9.322663 40 H 11.143015 10.193595 12.371238 11.519809 12.545810 41 H 11.188289 9.440398 12.115185 10.514608 11.810781 42 H 9.238842 8.418558 10.348192 9.620562 10.522979 43 H 2.934094 4.300167 4.263566 5.301780 5.288127 44 H 9.792634 8.146983 10.498721 8.976922 10.127210 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238676 3.322206 0.000000 34 H 9.840989 2.599025 1.779351 0.000000 35 H 8.278153 3.058740 4.261113 4.720131 0.000000 36 H 10.008275 2.496807 4.737949 4.537817 1.776506 37 H 9.099719 2.478570 4.893222 4.857087 1.774729 38 H 8.624268 4.034607 2.557300 3.475647 3.466684 39 H 10.472439 4.285704 4.507765 4.622787 3.501480 40 H 13.904324 4.514568 6.141127 4.681951 6.487695 41 H 12.955644 5.777856 6.575292 6.168818 5.545191 42 H 11.801523 4.751544 3.639207 2.544055 6.733986 43 H 6.629024 5.160643 4.661188 5.263386 5.932403 44 H 11.108812 6.907179 4.771608 5.186597 7.116736 45 H 4.584772 6.835429 5.986958 7.042414 6.638860 46 H 4.601056 5.573712 4.243896 5.789896 3.927032 47 H 2.673484 8.952195 7.713018 9.050988 8.152414 48 H 2.675298 8.048719 6.475247 8.136739 6.159134 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807581 0.000000 39 H 3.114188 4.662195 2.413477 0.000000 40 H 5.007814 6.207917 6.026122 4.947820 0.000000 41 H 4.500212 6.268647 4.752598 2.497633 4.296163 42 H 6.248679 7.041148 4.525514 5.267154 4.289687 43 H 6.833329 5.630709 6.634504 8.310799 9.344185 44 H 7.180129 8.307860 3.719398 4.592607 6.800061 45 H 7.953082 6.665740 7.481907 9.286310 11.196317 46 H 5.601844 5.076255 4.192836 5.928590 9.423360 47 H 9.703394 8.498861 8.809596 10.713118 13.283093 48 H 7.904866 7.330849 6.277391 7.993179 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055524 0.000000 43 H 10.456074 7.579679 0.000000 44 H 5.570308 4.163439 9.350217 0.000000 45 H 11.633144 9.333724 2.299864 10.316034 0.000000 46 H 8.415281 7.800401 4.763209 7.314328 4.292755 47 H 13.169181 11.201588 4.722874 11.469412 2.457479 48 H 10.449415 9.982972 6.317885 8.884002 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413474014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991764327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000009 -0.000001796 -0.000001339 2 9 0.000000046 -0.000001241 -0.000000580 3 9 -0.000000007 0.000000941 -0.000000212 4 8 0.000000184 0.000000855 0.000000231 5 7 -0.000000039 -0.000000629 0.000001520 6 7 0.000000134 -0.000000194 -0.000000695 7 7 0.000000201 0.000000208 0.000002033 8 7 0.000000083 -0.000000459 0.000002775 9 7 -0.000000033 0.000001218 0.000000320 10 6 -0.000000019 0.000000106 0.000000149 11 6 -0.000000064 -0.000000152 -0.000000942 12 6 0.000000107 -0.000000600 0.000000702 13 6 -0.000000048 0.000000301 -0.000000248 14 6 0.000000004 0.000000450 -0.000001863 15 6 0.000000009 -0.000000702 -0.000000749 16 6 -0.000000140 -0.000000492 0.000000080 17 6 -0.000000160 0.000001247 -0.000000030 18 6 -0.000000124 -0.000000748 -0.000000889 19 6 0.000000220 -0.000000166 -0.000000273 20 6 -0.000000203 0.000001436 0.000000046 21 6 0.000000136 -0.000000956 0.000001994 22 6 0.000000255 -0.000001728 -0.000000900 23 6 -0.000000080 0.000000791 -0.000000350 24 6 0.000000075 -0.000000377 -0.000000490 25 6 -0.000000277 0.000000289 0.000002984 26 6 0.000000229 -0.000000847 -0.000000647 27 6 0.000000018 0.000000675 -0.000000434 28 6 -0.000000040 -0.000000580 -0.000000295 29 6 -0.000000130 0.000000909 0.000000160 30 6 0.000000024 0.000000557 -0.000000289 31 6 -0.000000292 0.000000740 0.000000267 32 1 0.000000111 -0.000000712 -0.000001293 33 1 0.000000036 -0.000000808 0.000000887 34 1 0.000000063 -0.000001411 0.000000412 35 1 -0.000000069 0.000001171 -0.000001466 36 1 -0.000000026 0.000000925 -0.000001739 37 1 -0.000000055 0.000000418 -0.000002383 38 1 -0.000000219 0.000000979 0.000000947 39 1 -0.000000098 0.000001779 0.000000235 40 1 0.000000031 -0.000000745 -0.000000495 41 1 -0.000000161 0.000002163 0.000000098 42 1 0.000000066 -0.000001521 0.000001730 43 1 0.000000225 -0.000002262 -0.000001015 44 1 -0.000000030 0.000000793 0.000003294 45 1 0.000000109 -0.000001591 -0.000001022 46 1 0.000000006 0.000000962 0.000000004 47 1 0.000000080 -0.000000887 -0.000000587 48 1 -0.000000147 0.000001689 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000057 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 19 109 DE= -6.82D-12 DEPred=-6.00D-11 R= 1.14D-01 Trust test= 1.14D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00292 0.00307 0.00435 0.00629 Eigenvalues --- 0.00822 0.01034 0.01244 0.01512 0.01615 Eigenvalues --- 0.01713 0.01860 0.02034 0.02099 0.02108 Eigenvalues --- 0.02151 0.02164 0.02175 0.02200 0.02210 Eigenvalues --- 0.02211 0.02224 0.02247 0.02260 0.02275 Eigenvalues --- 0.02286 0.02308 0.02333 0.02442 0.02508 Eigenvalues --- 0.02538 0.02855 0.03281 0.03741 0.03893 Eigenvalues --- 0.04957 0.05143 0.05511 0.05603 0.05636 Eigenvalues --- 0.05718 0.05904 0.06381 0.06515 0.07052 Eigenvalues --- 0.08091 0.08338 0.08454 0.09478 0.12476 Eigenvalues --- 0.13973 0.14494 0.15315 0.15916 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16014 0.16028 Eigenvalues --- 0.16040 0.16157 0.16196 0.16421 0.17206 Eigenvalues --- 0.17783 0.19004 0.21322 0.21871 0.22328 Eigenvalues --- 0.22750 0.22873 0.23220 0.23946 0.24159 Eigenvalues --- 0.24353 0.24605 0.24763 0.24993 0.25218 Eigenvalues --- 0.25341 0.25924 0.26048 0.26898 0.27788 Eigenvalues --- 0.28617 0.29707 0.30482 0.31516 0.31928 Eigenvalues --- 0.32626 0.32956 0.33686 0.34445 0.34534 Eigenvalues --- 0.34603 0.34832 0.34890 0.34939 0.35171 Eigenvalues --- 0.35467 0.35492 0.35512 0.35629 0.35688 Eigenvalues --- 0.35827 0.35880 0.35978 0.36090 0.36603 Eigenvalues --- 0.36998 0.40918 0.41344 0.42581 0.42839 Eigenvalues --- 0.43008 0.43816 0.44558 0.45775 0.46637 Eigenvalues --- 0.46662 0.47073 0.47485 0.47834 0.47875 Eigenvalues --- 0.48081 0.49520 0.50269 0.51408 0.52086 Eigenvalues --- 0.52854 0.53573 0.55055 0.55935 0.60910 Eigenvalues --- 0.63378 0.65932 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.26719247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76133 0.23867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 -0.00000 0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 -0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 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0.00000 -0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.249935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716870 2.594894 2 9 0 -3.549014 -0.961877 1.776661 3 9 0 -6.994110 -0.947355 -1.385868 4 8 0 -0.814747 0.224929 -1.275975 5 7 0 -2.101902 2.015405 0.698687 6 7 0 1.550927 -1.060919 0.252292 7 7 0 -1.836201 2.723538 -0.423184 8 7 0 -3.642095 3.569132 0.631606 9 7 0 8.616245 1.014760 -1.665546 10 6 0 -1.510494 -0.227558 -0.142385 11 6 0 -0.881038 -1.589885 0.279219 12 6 0 -1.350828 0.812437 0.994246 13 6 0 -2.997671 -0.432031 -0.467445 14 6 0 -0.814499 -2.562926 -0.902289 15 6 0 0.484312 -1.420835 0.894333 16 6 0 -3.942819 -0.785177 0.493553 17 6 0 -3.470371 -0.263538 -1.768788 18 6 0 2.651575 -0.990972 1.079624 19 6 0 -5.287141 -0.963901 0.218982 20 6 0 -4.810636 -0.433414 -2.097503 21 6 0 -3.185545 2.525987 1.302947 22 6 0 2.407049 -1.309680 2.386694 23 6 0 -5.697941 -0.780526 -1.092147 24 6 0 3.945296 -0.575426 0.504096 25 6 0 -2.786461 3.642796 -0.416292 26 6 0 5.143789 -0.717357 1.213521 27 6 0 3.978003 -0.023383 -0.781864 28 6 0 6.346647 -0.308188 0.660818 29 6 0 5.176105 0.387203 -1.344904 30 6 0 6.366441 0.247979 -0.623227 31 6 0 7.610789 0.671979 -1.200508 32 1 0 -1.537711 -2.008206 1.047575 33 1 0 -0.294331 1.072316 1.085258 34 1 0 -1.710218 0.424354 1.946361 35 1 0 -0.148927 -2.172584 -1.672747 36 1 0 -1.807667 -2.710414 -1.333198 37 1 0 -0.435147 -3.531224 -0.567378 38 1 0 -0.997094 1.175213 -1.371438 39 1 0 -2.754327 0.001184 -2.537042 40 1 0 -5.985200 -1.234261 1.000763 41 1 0 -5.166145 -0.300261 -3.111877 42 1 0 -3.593492 2.113624 2.214422 43 1 0 3.090657 -1.315293 3.222508 44 1 0 -2.856910 4.391239 -1.192063 45 1 0 5.146231 -1.162914 2.202323 46 1 0 3.049898 0.079708 -1.331659 47 1 0 7.271343 -0.422545 1.214924 48 1 0 5.194717 0.816556 -2.340206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605401 4.266534 6.290536 0.000000 5 N 5.066726 3.481432 6.087448 2.960044 0.000000 6 N 2.560455 5.323806 8.701386 3.096032 4.796477 7 N 5.960381 4.621183 6.403611 2.830842 1.353013 8 N 7.148893 4.674383 5.975354 4.776657 2.188781 9 N 9.351761 12.796461 15.735670 9.472023 11.021323 10 C 3.851077 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368281 2.390936 3.829436 12 C 3.658202 2.931277 6.372475 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855208 14 C 3.924389 4.149422 6.405584 2.812788 5.018131 15 C 1.746808 4.154138 7.832643 3.017670 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357725 17 C 6.243757 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239713 9.955892 4.363789 5.637283 19 C 6.533473 2.333978 2.342982 4.863179 4.387725 20 C 7.389970 4.108542 2.353320 4.132245 4.599199 21 C 5.931042 3.538603 5.813691 4.191228 1.341681 22 C 1.716823 5.997316 10.136335 5.113720 5.851170 23 C 7.488397 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611403 11.107696 5.144632 6.581707 25 C 7.093363 5.156893 6.301894 4.038381 2.088110 26 C 4.710919 8.714456 12.415245 6.526075 7.760997 27 C 4.967477 8.005175 11.027503 4.824548 6.581332 28 C 6.084588 9.979806 13.511967 7.437805 8.762333 29 C 6.286458 9.364395 12.243237 5.993447 7.732832 30 C 6.762838 10.273240 13.435578 7.210831 8.751233 31 C 8.194579 11.665086 14.695567 8.437726 9.987397 32 H 2.779035 2.381535 6.067894 3.302794 4.077925 33 H 3.339747 3.899865 7.421090 2.562092 2.075130 34 H 3.327045 2.309027 6.395690 3.350386 2.059502 35 H 4.385495 4.992476 6.959886 2.519685 5.193944 36 H 4.792729 3.970000 5.478170 3.099259 5.152523 37 H 3.834290 4.668215 7.096922 3.841209 5.928413 38 H 5.211159 4.581483 6.361580 0.972319 2.492376 39 H 6.448614 4.490774 4.494517 2.324289 3.866870 40 H 6.940282 2.571228 2.606956 5.834925 5.072631 41 H 8.342753 5.191402 2.596015 4.751949 5.410388 42 H 5.805428 3.106818 5.822018 4.844735 2.128836 43 H 2.454235 6.804455 11.093919 6.153114 6.665274 44 H 8.042147 6.160209 6.756816 4.640647 3.128827 45 H 4.446119 8.707979 12.661337 7.039739 8.055933 46 H 4.891285 7.368324 10.096529 3.867774 5.866027 47 H 6.788082 10.848344 14.510089 8.485792 9.698856 48 H 7.106961 9.826711 12.352718 6.131580 7.994545 6 7 8 9 10 6 N 0.000000 7 N 5.123575 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609551 10.663818 12.730618 0.000000 10 C 3.197273 2.982265 4.422402 10.315726 0.000000 11 C 2.488973 4.473402 5.862002 10.038161 1.558814 12 C 3.532724 2.428374 3.602885 10.317847 1.548875 13 C 4.647931 3.362825 4.199107 11.764850 1.535959 14 C 3.030564 5.405564 6.924613 10.115400 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545181 16 C 5.505950 4.193963 4.366863 12.869793 2.575183 17 C 5.471198 3.661118 4.525565 12.154464 2.547077 18 C 1.378694 6.016324 7.784957 6.865582 4.404421 19 C 6.838837 5.091028 4.839919 14.169357 3.864693 20 C 6.810638 4.649404 4.983362 13.511659 3.841329 21 C 6.033567 2.199837 1.321850 12.262871 3.532251 22 C 2.313114 6.493646 7.967138 7.770314 4.786895 23 C 7.377820 5.257282 5.110514 14.437721 4.329266 24 C 2.456036 6.720768 8.646509 5.390158 5.504961 25 C 6.433107 1.322148 1.354853 11.768132 4.084453 26 C 3.735058 7.952285 9.793078 4.831895 6.808661 27 C 2.834900 6.440435 8.542246 4.834451 5.529396 28 C 4.871594 8.793488 10.714916 3.509022 7.898499 29 C 4.217820 7.448522 9.580810 3.511581 6.821626 30 C 5.066451 8.570400 10.619579 2.595381 7.905912 31 C 6.468036 9.698390 11.763399 1.159612 9.226407 32 H 3.327088 4.964033 5.975630 10.936278 2.141834 33 H 2.941003 2.716486 4.200883 9.325696 2.162367 34 H 3.963706 3.304068 3.917954 10.955833 2.197212 35 H 2.798406 5.327318 7.104897 9.326707 2.824711 36 H 4.063836 5.509699 6.830686 11.074535 2.769643 37 H 3.273951 6.411380 7.882711 10.188211 3.500171 38 H 3.758882 2.000150 4.091340 9.619175 1.934404 39 H 5.238669 3.566870 4.853732 11.448876 2.708103 40 H 7.575188 5.908129 5.357145 15.012312 4.726863 41 H 7.550847 5.240320 5.595408 13.920324 4.710303 42 H 6.355527 3.227542 2.150854 12.858434 3.921040 43 H 3.355244 7.340106 8.712080 7.736559 5.803125 44 H 7.158296 2.101010 2.148986 11.969047 4.924220 45 H 4.091361 8.411430 10.104162 5.634152 7.119307 46 H 2.461066 5.629310 7.798286 5.654204 4.722919 47 H 5.835867 9.773874 11.635157 3.488798 8.888249 48 H 4.850068 7.532952 9.720987 3.493037 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859424 4.490454 17 C 3.557833 3.644796 1.394750 3.618240 4.906228 18 C 3.671335 4.390764 5.883861 4.291000 2.217238 19 C 4.450755 4.387592 2.448620 4.880436 5.828769 20 C 4.735819 4.804303 2.438019 4.683212 6.161377 21 C 4.826922 2.529375 3.452457 6.031746 5.404833 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202019 6.525056 24 C 4.936922 5.496848 7.012079 5.346375 3.584050 25 C 5.612070 3.472980 4.080618 6.529610 6.168959 26 C 6.158958 6.675957 8.318078 6.586651 4.723080 27 C 5.214414 5.678874 6.994704 5.425113 4.119271 28 C 7.350360 7.785762 9.413001 7.668712 5.971556 29 C 6.575382 6.946460 8.261459 6.692272 5.504190 30 C 7.531143 7.905130 9.390062 7.716538 6.299791 31 C 8.911608 9.227527 10.690914 9.029896 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175631 2.618881 34 H 2.743002 1.089171 2.866599 4.223856 3.054086 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419338 2.720799 3.771886 3.750700 39 H 3.737919 3.885606 2.128408 3.606939 4.928007 40 H 5.167162 5.066204 3.424111 5.667725 6.473077 41 H 5.614696 5.714454 3.422377 5.379476 7.016628 42 H 4.981807 2.865564 3.745367 6.269514 5.555494 43 H 4.951031 5.405476 7.173816 5.815563 3.496365 44 H 6.468584 4.456013 4.879428 7.253676 7.021183 45 H 6.341026 6.897336 8.601453 6.865053 4.848799 46 H 4.564508 5.031215 6.130403 4.701217 3.713342 47 H 8.288519 8.712963 10.405917 8.628132 6.867543 48 H 7.040394 7.345934 8.495965 7.042668 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491760 4.159103 6.818420 4.215567 4.791872 22 C 6.646797 7.273686 1.367406 8.001193 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890911 7.762435 1.475678 9.245004 9.135362 25 C 4.666040 4.190038 7.299439 5.280022 4.851725 26 C 9.115339 9.127096 2.510762 10.481135 10.494479 27 C 8.058936 7.517312 2.482092 9.366385 8.896023 28 C 10.301874 10.113299 3.780893 11.660625 11.493867 29 C 9.375990 8.681285 3.761776 10.665399 10.048623 30 C 10.420914 9.916493 4.270238 11.746656 11.294461 31 C 11.767711 11.135091 5.705981 13.078519 12.502732 32 H 2.754503 3.835484 4.311138 3.979367 4.804532 33 H 4.136649 4.474071 3.596603 5.461205 5.726623 34 H 2.925427 4.168173 4.666864 4.207787 5.167320 35 H 4.583816 3.832189 4.100556 5.607209 4.993663 36 H 3.406235 2.990239 5.353786 4.191218 3.845351 37 H 4.579314 4.618846 4.323580 5.545390 5.575179 38 H 3.999828 2.888770 4.900291 5.050718 4.202137 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389169 4.640261 7.065914 4.039974 5.153789 43 H 7.562936 8.310614 2.211318 8.906859 9.566121 44 H 5.551196 4.730317 8.029456 6.047693 5.283384 45 H 9.255994 9.530185 2.741045 10.622076 10.870137 46 H 7.278566 6.543914 2.668203 8.543994 7.914406 47 H 11.243190 11.149540 4.656573 12.609539 12.527830 48 H 9.700016 8.750821 4.629251 10.935667 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793918 8.835904 0.000000 24 C 7.817021 2.539588 9.776609 0.000000 25 C 2.088616 7.704304 5.338471 7.997316 0.000000 26 C 8.938964 3.035939 11.084368 1.399933 9.195439 27 C 7.884298 3.763272 9.710482 1.399827 7.702759 28 C 9.965318 4.416114 12.180644 2.421252 10.009201 29 C 9.027885 4.946909 10.939487 2.420815 8.652380 30 C 10.006993 5.211786 12.117220 2.794780 9.764385 31 C 11.236791 6.623738 13.388197 4.230547 10.841751 32 H 4.831095 4.224016 4.836644 5.693118 5.969598 33 H 3.243404 3.829503 6.113356 4.585547 3.882362 34 H 2.647156 4.489170 5.156182 5.921531 4.135070 35 H 6.336590 4.874081 5.750346 4.904307 6.507988 36 H 6.022268 5.793399 4.349346 6.405499 6.493230 37 H 6.910327 4.662604 5.961436 5.391947 7.551031 38 H 3.710290 5.646808 5.099107 5.568625 3.194230 39 H 4.615853 7.252678 3.371002 7.380105 4.214256 40 H 4.697750 8.506253 2.160709 9.964713 6.002138 41 H 5.603671 9.413101 2.143075 9.806597 5.336363 42 H 1.080393 6.910512 4.872188 8.184713 3.148067 43 H 7.604660 1.079786 9.805187 2.944075 8.506705 44 H 3.132449 8.545012 5.901576 8.591549 1.080254 45 H 9.156165 2.749300 11.340010 2.161333 9.637406 46 H 7.197652 4.021170 8.793297 2.144979 6.899028 47 H 10.864994 5.081477 13.177749 3.404590 10.970291 48 H 9.296424 5.885198 11.079636 3.404221 8.682642 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726476 4.789524 6.796214 6.025009 6.925629 34 H 6.986985 6.324519 8.191599 7.632513 8.477400 35 H 6.201699 4.737541 7.149404 5.917429 7.029270 36 H 7.666863 6.402975 8.731530 7.639925 8.721937 37 H 6.497229 5.641529 7.608492 6.888016 7.781201 38 H 6.926347 5.151293 7.762800 6.223347 7.459305 39 H 8.772871 6.957408 9.651411 8.028821 9.322661 40 H 11.143018 10.193597 12.371242 11.519811 12.545813 41 H 11.188288 9.440396 12.115183 10.514606 11.810778 42 H 9.238849 8.418555 10.348198 9.620559 10.522982 43 H 2.934094 4.300165 4.263565 5.301777 5.288124 44 H 9.792638 8.146974 10.498725 8.976915 10.127209 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238684 3.322202 0.000000 34 H 9.841000 2.599023 1.779351 0.000000 35 H 8.278149 3.058740 4.261116 4.720133 0.000000 36 H 10.008272 2.496808 4.737949 4.537816 1.776506 37 H 9.099718 2.478569 4.893221 4.857086 1.774729 38 H 8.624275 4.034606 2.557307 3.475648 3.466687 39 H 10.472437 4.285706 4.507767 4.622785 3.501483 40 H 13.904326 4.514570 6.141126 4.681948 6.487695 41 H 12.955641 5.777859 6.575293 6.168815 5.545193 42 H 11.801525 4.751552 3.639203 2.544054 6.733995 43 H 6.629021 5.160644 4.661186 5.263394 5.932400 44 H 11.108811 6.907181 4.771608 5.186596 7.116741 45 H 4.584772 6.835426 5.986969 7.042430 6.638847 46 H 4.601056 5.573715 4.243893 5.789897 3.927040 47 H 2.673484 8.952193 7.713031 9.051004 8.152404 48 H 2.675298 8.048722 6.475250 8.136744 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114189 4.662196 2.413472 0.000000 40 H 5.007812 6.207914 6.026119 4.947820 0.000000 41 H 4.500213 6.268647 4.752593 2.497633 4.296163 42 H 6.248690 7.041155 4.525516 5.267164 4.289706 43 H 6.833330 5.630709 6.634506 8.310798 9.344191 44 H 7.180133 8.307862 3.719397 4.592611 6.800069 45 H 7.953072 6.665727 7.481914 9.286308 11.196321 46 H 5.601850 5.076268 4.192834 5.928587 9.423360 47 H 9.703386 8.498852 8.809605 10.713116 13.283098 48 H 7.904870 7.330858 6.277393 7.993177 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055538 0.000000 43 H 10.456075 7.579680 0.000000 44 H 5.570316 4.163438 9.350213 0.000000 45 H 11.633142 9.333735 2.299866 10.316042 0.000000 46 H 8.415279 7.800393 4.763206 7.314312 4.292756 47 H 13.169179 11.201597 4.722873 11.469420 2.457479 48 H 10.449412 9.982967 6.317882 8.883990 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408590252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986880918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000157 -0.000001835 -0.000001169 2 9 0.000000090 -0.000001282 -0.000000405 3 9 -0.000000118 0.000000949 -0.000000249 4 8 -0.000000104 0.000000909 0.000000262 5 7 0.000000034 -0.000000445 0.000001675 6 7 0.000000025 -0.000000144 -0.000000782 7 7 0.000000021 0.000000412 0.000002082 8 7 -0.000000005 -0.000000551 0.000002754 9 7 -0.000000137 0.000001136 0.000000386 10 6 -0.000000029 0.000000040 -0.000000049 11 6 0.000000001 -0.000000186 -0.000001049 12 6 0.000000049 -0.000000771 0.000000709 13 6 -0.000000058 0.000000302 -0.000000095 14 6 -0.000000045 0.000000633 -0.000001696 15 6 0.000000090 -0.000000667 -0.000000959 16 6 0.000000087 -0.000000368 -0.000000343 17 6 -0.000000046 0.000001228 0.000000121 18 6 0.000000022 -0.000000793 -0.000000760 19 6 -0.000000025 -0.000000179 -0.000000353 20 6 -0.000000099 0.000001460 -0.000000003 21 6 0.000000015 -0.000000988 0.000002039 22 6 0.000000133 -0.000001720 -0.000000948 23 6 -0.000000005 0.000000732 -0.000000171 24 6 0.000000053 -0.000000364 -0.000000529 25 6 0.000000002 0.000000227 0.000002723 26 6 0.000000040 -0.000000852 -0.000000703 27 6 -0.000000093 0.000000511 -0.000000104 28 6 -0.000000001 -0.000000462 -0.000000411 29 6 -0.000000098 0.000000932 0.000000028 30 6 -0.000000054 0.000000389 -0.000000012 31 6 0.000000126 0.000000977 0.000000038 32 1 0.000000054 -0.000000779 -0.000001261 33 1 0.000000066 -0.000000770 0.000000826 34 1 0.000000110 -0.000001398 0.000000480 35 1 -0.000000083 0.000001166 -0.000001448 36 1 -0.000000059 0.000000923 -0.000001747 37 1 -0.000000012 0.000000379 -0.000002405 38 1 -0.000000030 0.000000928 0.000000966 39 1 -0.000000138 0.000001758 0.000000215 40 1 0.000000054 -0.000000738 -0.000000491 41 1 -0.000000157 0.000002171 0.000000123 42 1 0.000000095 -0.000001591 0.000001737 43 1 0.000000150 -0.000002282 -0.000001036 44 1 -0.000000079 0.000000824 0.000003318 45 1 0.000000110 -0.000001530 -0.000001016 46 1 -0.000000078 0.000000901 -0.000000050 47 1 0.000000077 -0.000000822 -0.000000590 48 1 -0.000000109 0.000001633 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000915 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 0.000000042 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 17 110 DE= 1.14D-11 DEPred=-8.25D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00293 0.00344 0.00551 0.00615 Eigenvalues --- 0.00824 0.01021 0.01240 0.01514 0.01641 Eigenvalues --- 0.01709 0.01859 0.02032 0.02099 0.02108 Eigenvalues --- 0.02151 0.02164 0.02179 0.02201 0.02208 Eigenvalues --- 0.02211 0.02223 0.02247 0.02257 0.02275 Eigenvalues --- 0.02286 0.02307 0.02341 0.02446 0.02512 Eigenvalues --- 0.02545 0.02862 0.03268 0.03739 0.03885 Eigenvalues --- 0.04970 0.05162 0.05504 0.05578 0.05637 Eigenvalues --- 0.05716 0.05900 0.06283 0.06457 0.07013 Eigenvalues --- 0.07942 0.08318 0.08487 0.09469 0.12576 Eigenvalues --- 0.13869 0.14500 0.15316 0.15923 0.15999 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16028 Eigenvalues --- 0.16037 0.16152 0.16192 0.16413 0.17205 Eigenvalues --- 0.18033 0.18981 0.21277 0.21865 0.22186 Eigenvalues --- 0.22760 0.22808 0.23093 0.23915 0.24147 Eigenvalues --- 0.24255 0.24598 0.24758 0.24992 0.25176 Eigenvalues --- 0.25329 0.25904 0.26016 0.27004 0.27786 Eigenvalues --- 0.28541 0.29660 0.30541 0.31540 0.31927 Eigenvalues --- 0.32606 0.32969 0.33547 0.34425 0.34528 Eigenvalues --- 0.34604 0.34841 0.34894 0.34930 0.35131 Eigenvalues --- 0.35465 0.35495 0.35516 0.35629 0.35689 Eigenvalues --- 0.35811 0.35853 0.35977 0.36092 0.36567 Eigenvalues --- 0.36963 0.40795 0.41330 0.42540 0.42819 Eigenvalues --- 0.42962 0.43794 0.44517 0.45740 0.46598 Eigenvalues --- 0.46686 0.47000 0.47524 0.47822 0.47871 Eigenvalues --- 0.48081 0.49345 0.50168 0.51305 0.52161 Eigenvalues --- 0.52853 0.53533 0.54978 0.55898 0.61018 Eigenvalues --- 0.63331 0.65781 1.28506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.57674277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79093822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.457474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716893 2.594885 2 9 0 -3.549012 -0.961873 1.776659 3 9 0 -6.994109 -0.947331 -1.385870 4 8 0 -0.814744 0.224938 -1.275973 5 7 0 -2.101899 2.015402 0.698702 6 7 0 1.550928 -1.060919 0.252289 7 7 0 -1.836204 2.723543 -0.423165 8 7 0 -3.642115 3.569107 0.631620 9 7 0 8.616245 1.014759 -1.665548 10 6 0 -1.510490 -0.227554 -0.142385 11 6 0 -0.881038 -1.589885 0.279211 12 6 0 -1.350821 0.812435 0.994251 13 6 0 -2.997668 -0.432023 -0.467446 14 6 0 -0.814500 -2.562919 -0.902301 15 6 0 0.484313 -1.420841 0.894327 16 6 0 -3.942817 -0.785168 0.493552 17 6 0 -3.470368 -0.263525 -1.768788 18 6 0 2.651576 -0.990980 1.079622 19 6 0 -5.287139 -0.963887 0.218981 20 6 0 -4.810634 -0.433395 -2.097504 21 6 0 -3.185554 2.525966 1.302959 22 6 0 2.407050 -1.309702 2.386688 23 6 0 -5.697940 -0.780507 -1.092148 24 6 0 3.945297 -0.575430 0.504095 25 6 0 -2.786477 3.642788 -0.416274 26 6 0 5.143782 -0.717297 1.213546 27 6 0 3.978012 -0.023448 -0.781891 28 6 0 6.346639 -0.308127 0.660842 29 6 0 5.176114 0.387138 -1.344932 30 6 0 6.366441 0.247977 -0.623230 31 6 0 7.610789 0.671978 -1.200512 32 1 0 -1.537712 -2.008207 1.047565 33 1 0 -0.294324 1.072316 1.085257 34 1 0 -1.710203 0.424346 1.946367 35 1 0 -0.148926 -2.172576 -1.672756 36 1 0 -1.807668 -2.710403 -1.333212 37 1 0 -0.435152 -3.531221 -0.567395 38 1 0 -0.997089 1.175223 -1.371431 39 1 0 -2.754323 0.001196 -2.537042 40 1 0 -5.985200 -1.234247 1.000760 41 1 0 -5.166142 -0.300238 -3.111877 42 1 0 -3.593499 2.113593 2.214430 43 1 0 3.090657 -1.315328 3.222503 44 1 0 -2.856932 4.391233 -1.192041 45 1 0 5.146220 -1.162800 2.202372 46 1 0 3.049913 0.079595 -1.331706 47 1 0 7.271329 -0.422433 1.214970 48 1 0 5.194730 0.816443 -2.340255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605404 4.266533 6.290535 0.000000 5 N 5.066730 3.481421 6.087441 2.960046 0.000000 6 N 2.560455 5.323805 8.701386 3.096032 4.796476 7 N 5.960390 4.621172 6.403600 2.830846 1.353013 8 N 7.148897 4.674351 5.975310 4.776652 2.188782 9 N 9.351764 12.796459 15.735666 9.472019 11.021324 10 C 3.851080 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123273 6.368281 2.390936 3.829434 12 C 3.658207 2.931275 6.372476 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418774 2.855204 14 C 3.924386 4.149426 6.405586 2.812789 5.018131 15 C 1.746808 4.154139 7.832643 3.017672 4.305175 16 C 5.227567 1.353762 3.587325 3.733145 3.357716 17 C 6.243757 3.614425 3.609843 2.744777 3.626944 18 C 2.535818 6.239711 9.955892 4.363789 5.637283 19 C 6.533473 2.333978 2.342982 4.863179 4.387716 20 C 7.389970 4.108542 2.353320 4.132245 4.599197 21 C 5.931045 3.538575 5.813663 4.191224 1.341682 22 C 1.716823 5.997315 10.136335 5.113723 5.851173 23 C 7.488398 3.588989 1.339461 4.989019 4.894462 24 C 3.983695 7.611401 11.107694 5.144631 6.581707 25 C 7.093371 5.156870 6.301862 4.038380 2.088110 26 C 4.710919 8.714447 12.415244 6.526067 7.760967 27 C 4.967480 8.005180 11.027501 4.824554 6.581367 28 C 6.084589 9.979797 13.511964 7.437797 8.762307 29 C 6.286461 9.364399 12.243234 5.993450 7.732862 30 C 6.762841 10.273238 13.435575 7.210827 8.751233 31 C 8.194582 11.665083 14.695562 8.437722 9.987397 32 H 2.779035 2.381537 6.067893 3.302794 4.077921 33 H 3.339760 3.899866 7.421089 2.562088 2.075130 34 H 3.327041 2.309030 6.395698 3.350386 2.059503 35 H 4.385492 4.992479 6.959889 2.519687 5.193946 36 H 4.792727 3.970004 5.478171 3.099258 5.152521 37 H 3.834285 4.668219 7.096922 3.841211 5.928412 38 H 5.211163 4.581480 6.361578 0.972319 2.492380 39 H 6.448614 4.490774 4.494517 2.324289 3.866875 40 H 6.940284 2.571229 2.606956 5.834925 5.072620 41 H 8.342753 5.191402 2.596015 4.751949 5.410387 42 H 5.805427 3.106784 5.821989 4.844730 2.128836 43 H 2.454233 6.804454 11.093918 6.153118 6.665281 44 H 8.042156 6.160186 6.756779 4.640646 3.128827 45 H 4.446119 8.707966 12.661338 7.039730 8.055881 46 H 4.891288 7.368338 10.096528 3.867791 5.866095 47 H 6.788082 10.848330 14.510086 8.485780 9.698813 48 H 7.106964 9.826720 12.352714 6.131587 7.994596 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609550 10.663825 12.730635 0.000000 10 C 3.197271 2.982265 4.422391 10.315723 0.000000 11 C 2.488973 4.473404 5.861991 10.038160 1.558813 12 C 3.532719 2.428374 3.602884 10.317843 1.548875 13 C 4.647930 3.362820 4.199083 11.764846 1.535959 14 C 3.030566 5.405566 6.924599 10.115399 2.552607 15 C 1.295926 4.929149 6.480433 8.866422 2.545181 16 C 5.505949 4.193953 4.366829 12.869791 2.575183 17 C 5.471197 3.661116 4.525541 12.154460 2.547077 18 C 1.378694 6.016330 7.784963 6.865583 4.404420 19 C 6.838836 5.091016 4.839877 14.169354 3.864693 20 C 6.810637 4.649398 4.983330 13.511655 3.841329 21 C 6.033565 2.199838 1.321850 12.262881 3.532242 22 C 2.313114 6.493654 7.967147 7.770319 4.786896 23 C 7.377819 5.257272 5.110473 14.437717 4.329266 24 C 2.456036 6.720773 8.646518 5.390159 5.504959 25 C 6.433111 1.322148 1.354853 11.768148 4.084447 26 C 3.735063 7.952259 9.793053 4.831894 6.808652 27 C 2.834892 6.440478 8.542295 4.834453 5.529402 28 C 4.871597 8.793465 10.714896 3.509022 7.898490 29 C 4.217814 7.448560 9.580858 3.511582 6.821630 30 C 5.066450 8.570405 10.619592 2.595381 7.905908 31 C 6.468035 9.698395 11.763414 1.159612 9.226403 32 H 3.327088 4.964031 5.975613 10.936278 2.141833 33 H 2.941000 2.716484 4.200888 9.325689 2.162367 34 H 3.963696 3.304068 3.917954 10.955823 2.197213 35 H 2.798407 5.327323 7.104888 9.326703 2.824712 36 H 4.063837 5.509698 6.830666 11.074532 2.769642 37 H 3.273955 6.411382 7.882696 10.188212 3.500171 38 H 3.758881 2.000155 4.091339 9.619172 1.934404 39 H 5.238667 3.566874 4.853718 11.448870 2.708103 40 H 7.575188 5.908115 5.357100 15.012309 4.726863 41 H 7.550846 5.240316 5.595379 13.920319 4.710303 42 H 6.355521 3.227543 2.150854 12.858442 3.921030 43 H 3.355244 7.340118 8.712095 7.736568 5.803127 44 H 7.158301 2.101010 2.148986 11.969068 4.924214 45 H 4.091373 8.411383 10.104110 5.634150 7.119295 46 H 2.461051 5.629392 7.798370 5.654205 4.722934 47 H 5.835873 9.773833 11.635117 3.488797 8.888236 48 H 4.850059 7.533015 9.721061 3.493039 7.133060 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493818 0.000000 16 C 3.173012 3.085690 1.393390 3.859427 4.490455 17 C 3.557831 3.644798 1.394750 3.618238 4.906227 18 C 3.671335 4.390760 5.883860 4.291001 2.217238 19 C 4.450756 4.387592 2.448620 4.880438 5.828770 20 C 4.735818 4.804305 2.438019 4.683211 6.161376 21 C 4.826912 2.529374 3.452438 6.031735 5.404830 22 C 3.915543 4.534747 6.174737 4.771413 2.436475 23 C 5.073289 5.078186 2.793414 5.202020 6.525056 24 C 4.936922 5.496843 7.012077 5.346376 3.584050 25 C 5.612064 3.472980 4.080601 6.529603 6.168961 26 C 6.158965 6.675930 8.318072 6.586673 4.723085 27 C 5.214406 5.678895 6.994707 5.425088 4.119266 28 C 7.350365 7.785738 9.412994 7.668730 5.971559 29 C 6.575374 6.946476 8.261459 6.692250 5.504186 30 C 7.531141 7.905124 9.390059 7.716536 6.299791 31 C 8.911606 9.227522 10.690910 9.029894 7.717182 32 H 1.093884 2.827330 2.628894 2.152375 2.111177 33 H 2.842755 1.091791 3.461501 4.175632 2.618885 34 H 2.743000 1.089171 2.866605 4.223855 3.054080 35 H 2.164646 4.179446 3.549313 1.090393 2.748820 36 H 2.171201 4.246902 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222408 2.419338 2.720798 3.771887 3.750702 39 H 3.737916 3.885609 2.128408 3.606935 4.928006 40 H 5.167164 5.066203 3.424111 5.667729 6.473078 41 H 5.614694 5.714456 3.422377 5.379474 7.016628 42 H 4.981793 2.865563 3.745348 6.269499 5.555488 43 H 4.951031 5.405479 7.173817 5.815560 3.496364 44 H 6.468579 4.456012 4.879410 7.253669 7.021186 45 H 6.341040 6.897293 8.601446 6.865094 4.848809 46 H 4.564493 5.031261 6.130411 4.701166 3.713333 47 H 8.288527 8.712926 10.405908 8.628160 6.867548 48 H 7.040382 7.345964 8.495968 7.042631 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791231 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491732 4.159087 6.818422 4.215536 4.791852 22 C 6.646797 7.273686 1.367406 8.001193 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762433 1.475679 9.245002 9.135361 25 C 4.666015 4.190021 7.299447 5.279991 4.851702 26 C 9.115333 9.127092 2.510763 10.481130 10.494477 27 C 8.058940 7.517311 2.482092 9.366387 8.896021 28 C 10.301867 10.113294 3.780894 11.660620 11.493864 29 C 9.375992 8.681282 3.761776 10.665399 10.048620 30 C 10.420912 9.916489 4.270239 11.746653 11.294456 31 C 11.767708 11.135086 5.705982 13.078515 12.502727 32 H 2.754503 3.835481 4.311138 3.979367 4.804530 33 H 4.136649 4.474070 3.596602 5.461205 5.726621 34 H 2.925434 4.168180 4.666852 4.207793 5.167328 35 H 4.583819 3.832189 4.100556 5.607212 4.993663 36 H 3.406238 2.990235 5.353787 4.191221 3.845349 37 H 4.579315 4.618843 4.323583 5.545392 5.575177 38 H 3.999826 2.888770 4.900291 5.050716 4.202136 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389138 4.640245 7.065913 4.039940 5.153769 43 H 7.562936 8.310615 2.211320 8.906858 9.566121 44 H 5.551171 4.730297 8.029467 6.047661 5.283356 45 H 9.255986 9.530183 2.741047 10.622071 10.870138 46 H 7.278576 6.543916 2.668202 8.543999 7.914405 47 H 11.243180 11.149534 4.656574 12.609532 12.527826 48 H 9.700020 8.750819 4.629251 10.935669 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793891 8.835904 0.000000 24 C 7.817024 2.539590 9.776608 0.000000 25 C 2.088616 7.704315 5.338442 7.997326 0.000000 26 C 8.938937 3.035937 11.084366 1.399934 9.195416 27 C 7.884338 3.763279 9.710481 1.399827 7.702810 28 C 9.965295 4.416114 12.180640 2.421253 10.009182 29 C 9.027923 4.946915 10.939485 2.420815 8.652428 30 C 10.007000 5.211790 12.117217 2.794781 9.764399 31 C 11.236799 6.623742 13.388193 4.230549 10.841765 32 H 4.831080 4.224016 4.836643 5.693119 5.969588 33 H 3.243409 3.829510 6.113356 4.585542 3.882364 34 H 2.647157 4.489162 5.156189 5.921518 4.135070 35 H 6.336583 4.874080 5.750348 4.904307 6.507985 36 H 6.022252 5.793398 4.349347 6.405499 6.493217 37 H 6.910314 4.662603 5.961436 5.391950 7.551024 38 H 3.710289 5.646811 5.099105 5.568624 3.194231 39 H 4.615845 7.252678 3.371002 7.380103 4.214247 40 H 4.697716 8.506253 2.160709 9.964712 6.002106 41 H 5.603654 9.413101 2.143075 9.806595 5.336341 42 H 1.080393 6.910514 4.872160 8.184713 3.148067 43 H 7.604670 1.079786 9.805186 2.944079 8.506721 44 H 3.132449 8.545026 5.901542 8.591562 1.080254 45 H 9.156113 2.749292 11.340010 2.161334 9.637358 46 H 7.197724 4.021178 8.793298 2.144979 6.899116 47 H 10.864953 5.081475 13.177744 3.404591 10.970253 48 H 9.296485 5.885206 11.079633 3.404221 8.682719 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807082 6.140798 8.074827 7.519121 8.387942 33 H 5.726445 4.789551 6.796185 6.025029 6.925623 34 H 6.986951 6.324532 8.191569 7.632522 8.477388 35 H 6.201721 4.737511 7.149421 5.917402 7.029267 36 H 7.666884 6.402951 8.731547 7.639902 8.721935 37 H 6.497263 5.641497 7.608521 6.887989 7.781203 38 H 6.926330 5.151311 7.762784 6.223360 7.459301 39 H 8.772868 6.957406 9.651407 8.028816 9.322656 40 H 11.143014 10.193599 12.371236 11.519812 12.545811 41 H 11.188287 9.440392 12.115181 10.514601 11.810774 42 H 9.238820 8.418591 10.348174 9.620593 10.522986 43 H 2.934088 4.300178 4.263564 5.301791 5.288133 44 H 9.792618 8.147030 10.498709 8.976969 10.127227 45 H 1.084553 3.401273 2.132553 3.871248 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238678 3.322207 0.000000 34 H 9.840989 2.599021 1.779351 0.000000 35 H 8.278145 3.058740 4.261115 4.720131 0.000000 36 H 10.008269 2.496808 4.737949 4.537817 1.776506 37 H 9.099719 2.478569 4.893224 4.857083 1.774729 38 H 8.624270 4.034606 2.557301 3.475648 3.466689 39 H 10.472430 4.285703 4.507765 4.622790 3.501480 40 H 13.904323 4.514571 6.141127 4.681954 6.487699 41 H 12.955635 5.777856 6.575291 6.168822 5.545193 42 H 11.801531 4.751533 3.639210 2.544055 6.733984 43 H 6.629030 5.160643 4.661196 5.263387 5.932397 44 H 11.108830 6.907171 4.771610 5.186597 7.116739 45 H 4.584771 6.835441 5.986920 7.042380 6.638888 46 H 4.601056 5.573702 4.243951 5.789933 3.926979 47 H 2.673485 8.952202 7.712989 9.050961 8.152432 48 H 2.675299 8.048711 6.475285 8.136767 6.159095 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807583 0.000000 39 H 3.114182 4.662192 2.413473 0.000000 40 H 5.007817 6.207917 6.026117 4.947820 0.000000 41 H 4.500210 6.268644 4.752593 2.497633 4.296163 42 H 6.248671 7.041138 4.525515 5.267155 4.289668 43 H 6.833327 5.630705 6.634512 8.310799 9.344190 44 H 7.180120 8.307856 3.719398 4.592600 6.800034 45 H 7.953112 6.665789 7.481890 9.286307 11.196316 46 H 5.601802 5.076203 4.192876 5.928586 9.423367 47 H 9.703413 8.498896 8.809581 10.713111 13.283090 48 H 7.904832 7.330810 6.277418 7.993172 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055521 0.000000 43 H 10.456075 7.579686 0.000000 44 H 5.570290 4.163438 9.350232 0.000000 45 H 11.633145 9.333680 2.299842 10.315996 0.000000 46 H 8.415275 7.800458 4.763222 7.314407 4.292756 47 H 13.169177 11.201555 4.722867 11.469383 2.457477 48 H 10.449404 9.983022 6.317899 8.884075 4.955321 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629032 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416708472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994998457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000108 -0.000001812 -0.000001180 2 9 0.000000074 -0.000001274 -0.000000359 3 9 -0.000000127 0.000000946 -0.000000278 4 8 -0.000000072 0.000000848 0.000000288 5 7 -0.000000235 -0.000000550 0.000001493 6 7 -0.000000049 -0.000000324 -0.000000682 7 7 -0.000000039 0.000000200 0.000002203 8 7 0.000000005 -0.000000442 0.000002701 9 7 -0.000000180 0.000001187 0.000000292 10 6 0.000000083 0.000000135 0.000000011 11 6 0.000000111 -0.000000267 -0.000001016 12 6 0.000000064 -0.000000702 0.000000632 13 6 -0.000000080 0.000000261 0.000000038 14 6 -0.000000061 0.000000659 -0.000001689 15 6 -0.000000087 -0.000000573 -0.000001022 16 6 0.000000138 -0.000000365 -0.000000396 17 6 -0.000000111 0.000001264 0.000000037 18 6 0.000000189 -0.000000748 -0.000000680 19 6 -0.000000144 -0.000000182 -0.000000460 20 6 -0.000000112 0.000001426 -0.000000002 21 6 0.000000335 -0.000000926 0.000002047 22 6 0.000000126 -0.000001610 -0.000001042 23 6 0.000000065 0.000000723 -0.000000037 24 6 0.000000080 -0.000000401 -0.000000533 25 6 0.000000012 0.000000318 0.000002821 26 6 0.000000001 -0.000000826 -0.000000783 27 6 0.000000005 0.000000583 -0.000000080 28 6 0.000000045 -0.000000448 -0.000000626 29 6 -0.000000049 0.000000953 0.000000133 30 6 -0.000000134 0.000000426 -0.000000085 31 6 0.000000072 0.000000823 0.000000281 32 1 0.000000116 -0.000000802 -0.000001276 33 1 0.000000050 -0.000000784 0.000000886 34 1 0.000000083 -0.000001378 0.000000409 35 1 -0.000000084 0.000001150 -0.000001463 36 1 -0.000000073 0.000000898 -0.000001776 37 1 -0.000000004 0.000000367 -0.000002425 38 1 -0.000000076 0.000000939 0.000000955 39 1 -0.000000141 0.000001789 0.000000210 40 1 0.000000098 -0.000000744 -0.000000499 41 1 -0.000000160 0.000002170 0.000000124 42 1 0.000000066 -0.000001605 0.000001758 43 1 0.000000207 -0.000002261 -0.000001034 44 1 -0.000000084 0.000000831 0.000003323 45 1 0.000000104 -0.000001641 -0.000000971 46 1 -0.000000082 0.000000975 -0.000000038 47 1 0.000000062 -0.000000887 -0.000000612 48 1 -0.000000114 0.000001678 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000000919 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 0.000000049 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 17 111 DE= 7.73D-12 DEPred=-2.46D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00296 0.00367 0.00512 0.00624 Eigenvalues --- 0.00807 0.01035 0.01218 0.01516 0.01638 Eigenvalues --- 0.01697 0.01859 0.02033 0.02099 0.02108 Eigenvalues --- 0.02151 0.02165 0.02182 0.02202 0.02207 Eigenvalues --- 0.02211 0.02223 0.02247 0.02257 0.02276 Eigenvalues --- 0.02286 0.02305 0.02340 0.02433 0.02520 Eigenvalues --- 0.02559 0.02859 0.03275 0.03737 0.03882 Eigenvalues --- 0.04978 0.05158 0.05524 0.05591 0.05642 Eigenvalues --- 0.05719 0.05909 0.06353 0.06556 0.06953 Eigenvalues --- 0.07833 0.08339 0.08523 0.09470 0.12576 Eigenvalues --- 0.13747 0.14991 0.15327 0.15906 0.15998 Eigenvalues --- 0.16000 0.16005 0.16006 0.16014 0.16028 Eigenvalues --- 0.16037 0.16137 0.16192 0.16408 0.17206 Eigenvalues --- 0.17923 0.19050 0.21238 0.21916 0.22232 Eigenvalues --- 0.22755 0.22771 0.23274 0.23887 0.24188 Eigenvalues --- 0.24267 0.24614 0.24769 0.24992 0.25170 Eigenvalues --- 0.25342 0.25883 0.26023 0.27028 0.27779 Eigenvalues --- 0.28717 0.29653 0.30615 0.31644 0.31928 Eigenvalues --- 0.32674 0.32963 0.33503 0.34429 0.34527 Eigenvalues --- 0.34608 0.34844 0.34895 0.34943 0.35145 Eigenvalues --- 0.35465 0.35498 0.35534 0.35630 0.35686 Eigenvalues --- 0.35796 0.35862 0.35977 0.36097 0.36584 Eigenvalues --- 0.36968 0.40779 0.41330 0.42546 0.42808 Eigenvalues --- 0.43193 0.43878 0.44542 0.45760 0.46602 Eigenvalues --- 0.46708 0.46964 0.47540 0.47809 0.47870 Eigenvalues --- 0.48106 0.49383 0.50157 0.51220 0.52202 Eigenvalues --- 0.52863 0.53554 0.54940 0.55960 0.61028 Eigenvalues --- 0.63347 0.65734 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.49429223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38547 0.61453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 -0.00000 0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 -0.00000 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0.00001 0.00001 -0.74549 D7 1.36991 0.00000 0.00000 0.00000 0.00001 1.36991 D8 3.03580 0.00000 0.00001 -0.00000 0.00001 3.03581 D9 0.01144 -0.00000 -0.00000 0.00000 -0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00000 -0.00000 -1.03237 D11 1.05129 -0.00000 0.00000 -0.00000 -0.00000 1.05128 D12 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D13 1.96473 0.00000 0.00001 -0.00001 0.00001 1.96474 D14 -2.23480 0.00000 0.00001 -0.00001 0.00001 -2.23479 D15 -0.16918 0.00000 0.00001 -0.00001 0.00001 -0.16917 D16 -0.01773 0.00000 0.00000 0.00000 0.00000 -0.01773 D17 3.12858 0.00000 0.00000 -0.00000 0.00000 3.12858 D18 -3.02687 -0.00000 -0.00001 0.00000 -0.00001 -3.02688 D19 0.11944 -0.00000 -0.00001 0.00000 -0.00001 0.11943 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D21 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D22 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D23 -3.12669 -0.00000 0.00000 -0.00000 0.00000 -3.12669 D24 -0.00181 -0.00000 0.00000 -0.00000 0.00000 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-0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D79 0.00308 -0.00000 -0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 -0.00000 -0.00000 0.00000 -0.00000 -3.13673 D81 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12287 0.00000 0.00000 -0.00000 0.00000 -3.12287 D87 3.13061 0.00000 -0.00000 0.00000 -0.00000 3.13061 D88 0.00373 0.00000 0.00000 -0.00000 0.00000 0.00373 D89 -2.93245 0.00000 0.00004 -0.00000 0.00004 -2.93241 D90 0.21096 0.00000 0.00004 -0.00000 0.00004 0.21100 D91 0.22466 0.00000 0.00004 -0.00000 0.00004 0.22471 D92 -2.91511 0.00000 0.00004 -0.00000 0.00004 -2.91507 D93 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00996 -0.00000 0.00000 -0.00000 0.00000 0.00996 D104 -3.11743 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 -0.00000 -0.00000 3.13167 D106 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00815 -0.00000 -0.00000 0.00000 -0.00000 -0.00816 D108 3.13486 0.00000 -0.00000 0.00000 -0.00000 3.13486 D109 -0.00497 0.00000 -0.00000 0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 0.00000 -0.00000 3.12262 D112 -0.01214 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.046786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716871 2.594893 2 9 0 -3.549014 -0.961884 1.776659 3 9 0 -6.994108 -0.947346 -1.385873 4 8 0 -0.814746 0.224936 -1.275970 5 7 0 -2.101904 2.015403 0.698696 6 7 0 1.550928 -1.060919 0.252291 7 7 0 -1.836200 2.723544 -0.423169 8 7 0 -3.642110 3.569118 0.631608 9 7 0 8.616248 1.014750 -1.665553 10 6 0 -1.510493 -0.227556 -0.142383 11 6 0 -0.881037 -1.589884 0.279217 12 6 0 -1.350829 0.812436 0.994252 13 6 0 -2.997670 -0.432029 -0.467445 14 6 0 -0.814498 -2.562921 -0.902293 15 6 0 0.484313 -1.420835 0.894332 16 6 0 -3.942819 -0.785179 0.493551 17 6 0 -3.470369 -0.263529 -1.768787 18 6 0 2.651576 -0.990973 1.079623 19 6 0 -5.287140 -0.963901 0.218979 20 6 0 -4.810634 -0.433402 -2.097504 21 6 0 -3.185558 2.525974 1.302949 22 6 0 2.407049 -1.309681 2.386693 23 6 0 -5.697940 -0.780520 -1.092150 24 6 0 3.945298 -0.575427 0.504095 25 6 0 -2.786467 3.642794 -0.416282 26 6 0 5.143787 -0.717331 1.213531 27 6 0 3.978009 -0.023413 -0.781878 28 6 0 6.346645 -0.308164 0.660827 29 6 0 5.176111 0.387170 -1.344919 30 6 0 6.366443 0.247974 -0.623231 31 6 0 7.610792 0.671971 -1.200514 32 1 0 -1.537710 -2.008207 1.047572 33 1 0 -0.294332 1.072316 1.085265 34 1 0 -1.710218 0.424349 1.946366 35 1 0 -0.148927 -2.172576 -1.672750 36 1 0 -1.807666 -2.710409 -1.333202 37 1 0 -0.435145 -3.531220 -0.567386 38 1 0 -0.997089 1.175221 -1.371429 39 1 0 -2.754325 0.001197 -2.537039 40 1 0 -5.985200 -1.234265 1.000758 41 1 0 -5.166143 -0.300244 -3.111877 42 1 0 -3.593510 2.113603 2.214418 43 1 0 3.090657 -1.315296 3.222508 44 1 0 -2.856913 4.391241 -1.192049 45 1 0 5.146227 -1.162863 2.202344 46 1 0 3.049906 0.079658 -1.331681 47 1 0 7.271339 -0.422499 1.214942 48 1 0 5.194725 0.816501 -2.340231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066723 3.481433 6.087444 2.960044 0.000000 6 N 2.560455 5.323807 8.701387 3.096033 4.796480 7 N 5.960377 4.621186 6.403613 2.830845 1.353013 8 N 7.148891 4.674376 5.975331 4.776652 2.188781 9 N 9.351762 12.796464 15.735668 9.472023 11.021332 10 C 3.851076 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368282 2.390936 3.829435 12 C 3.658200 2.931278 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924390 4.149420 6.405585 2.812788 5.018131 15 C 1.746808 4.154139 7.832644 3.017669 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357724 17 C 6.243757 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239714 9.955893 4.363788 5.637285 19 C 6.533473 2.333978 2.342982 4.863179 4.387723 20 C 7.389970 4.108542 2.353320 4.132245 4.599196 21 C 5.931042 3.538595 5.813671 4.191223 1.341681 22 C 1.716823 5.997316 10.136336 5.113718 5.851169 23 C 7.488398 3.588989 1.339461 4.989019 4.894465 24 C 3.983695 7.611405 11.107696 5.144631 6.581711 25 C 7.093360 5.156892 6.301884 4.038379 2.088110 26 C 4.710919 8.714455 12.415246 6.526071 7.760988 27 C 4.967478 8.005181 11.027503 4.824552 6.581354 28 C 6.084589 9.979805 13.511966 7.437802 8.762328 29 C 6.286459 9.364401 12.243237 5.993450 7.732853 30 C 6.762839 10.273243 13.435578 7.210830 8.751240 31 C 8.194580 11.665089 14.695566 8.437726 9.987406 32 H 2.779035 2.381534 6.067896 3.302794 4.077924 33 H 3.339745 3.899866 7.421089 2.562092 2.075130 34 H 3.327041 2.309029 6.395691 3.350386 2.059503 35 H 4.385497 4.992474 6.959885 2.519685 5.193944 36 H 4.792730 3.969996 5.478170 3.099260 5.152522 37 H 3.834292 4.668213 7.096924 3.841210 5.928413 38 H 5.211153 4.581484 6.361583 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866868 40 H 6.940283 2.571228 2.606957 5.834925 5.072629 41 H 8.342754 5.191402 2.596015 4.751949 5.410384 42 H 5.805429 3.106805 5.821990 4.844729 2.128836 43 H 2.454234 6.804455 11.093919 6.153112 6.665274 44 H 8.042144 6.160209 6.756809 4.640645 3.128827 45 H 4.446119 8.707975 12.661339 7.039734 8.055914 46 H 4.891286 7.368334 10.096529 3.867783 5.866063 47 H 6.788082 10.848341 14.510089 8.485787 9.698843 48 H 7.106962 9.826719 12.352717 6.131586 7.994576 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967694 2.255851 0.000000 9 N 7.609551 10.663824 12.730635 0.000000 10 C 3.197274 2.982267 4.422396 10.315728 0.000000 11 C 2.488973 4.473404 5.861997 10.038160 1.558814 12 C 3.532727 2.428374 3.602884 10.317854 1.548875 13 C 4.647931 3.362828 4.199095 11.764851 1.535959 14 C 3.030564 5.405566 6.924605 10.115397 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545180 16 C 5.505951 4.193966 4.366851 12.869795 2.575183 17 C 5.471199 3.661120 4.525547 12.154463 2.547077 18 C 1.378694 6.016324 7.784962 6.865582 4.404421 19 C 6.838838 5.091031 4.839902 14.169358 3.864693 20 C 6.810638 4.649405 4.983340 13.511658 3.841329 21 C 6.033571 2.199837 1.321850 12.262888 3.532245 22 C 2.313114 6.493642 7.967141 7.770316 4.786894 23 C 7.377821 5.257284 5.110492 14.437720 4.329266 24 C 2.456036 6.720769 8.646518 5.390158 5.504961 25 C 6.433109 1.322148 1.354853 11.768143 4.084451 26 C 3.735060 7.952272 9.793072 4.831895 6.808658 27 C 2.834897 6.440455 8.542273 4.834452 5.529401 28 C 4.871595 8.793477 10.714915 3.509022 7.898497 29 C 4.217818 7.448541 9.580839 3.511581 6.821631 30 C 5.066450 8.570404 10.619593 2.595381 7.905913 31 C 6.468036 9.698395 11.763414 1.159612 9.226409 32 H 3.327088 4.964035 5.975624 10.936278 2.141834 33 H 2.941007 2.716483 4.200885 9.325704 2.162367 34 H 3.963708 3.304068 3.917955 10.955840 2.197212 35 H 2.798406 5.327320 7.104889 9.326703 2.824711 36 H 4.063836 5.509702 6.830675 11.074531 2.769643 37 H 3.273950 6.411382 7.882703 10.188205 3.500171 38 H 3.758880 2.000152 4.091337 9.619174 1.934404 39 H 5.238669 3.566872 4.853715 11.448873 2.708104 40 H 7.575188 5.908132 5.357129 15.012313 4.726863 41 H 7.550847 5.240321 5.595384 13.920321 4.710303 42 H 6.355531 3.227542 2.150854 12.858453 3.921032 43 H 3.355244 7.340102 8.712084 7.736563 5.803124 44 H 7.158298 2.101010 2.148986 11.969057 4.924218 45 H 4.091366 8.411406 10.104144 5.634151 7.119302 46 H 2.461060 5.629348 7.798328 5.654204 4.722928 47 H 5.835869 9.773855 11.635147 3.488798 8.888245 48 H 4.850065 7.532983 9.721027 3.493037 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859423 4.490454 17 C 3.557834 3.644795 1.394750 3.618241 4.906228 18 C 3.671335 4.390765 5.883861 4.291000 2.217238 19 C 4.450756 4.387592 2.448620 4.880435 5.828770 20 C 4.735820 4.804302 2.438019 4.683213 6.161378 21 C 4.826917 2.529375 3.452445 6.031739 5.404833 22 C 3.915543 4.534746 6.174736 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202020 6.525057 24 C 4.936922 5.496852 7.012079 5.346374 3.584050 25 C 5.612068 3.472980 4.080614 6.529607 6.168958 26 C 6.158961 6.675950 8.318077 6.586659 4.723082 27 C 5.214411 5.678890 6.994707 5.425101 4.119269 28 C 7.350362 7.785758 9.412999 7.668718 5.971557 29 C 6.575378 6.946475 8.261461 6.692260 5.504189 30 C 7.531142 7.905135 9.390063 7.716535 6.299791 31 C 8.911608 9.227533 10.690915 9.029893 7.717183 32 H 1.093884 2.827329 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618883 34 H 2.743002 1.089171 2.866600 4.223855 3.054087 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419337 2.720802 3.771887 3.750697 39 H 3.737920 3.885605 2.128408 3.606941 4.928008 40 H 5.167162 5.066203 3.424111 5.667724 6.473078 41 H 5.614697 5.714453 3.422377 5.379478 7.016629 42 H 4.981799 2.865564 3.745351 6.269503 5.555494 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468583 4.456012 4.879425 7.253674 7.021182 45 H 6.341031 6.897321 8.601450 6.865069 4.848803 46 H 4.564502 5.031243 6.130408 4.701193 3.713338 47 H 8.288522 8.712953 10.405914 8.628142 6.867545 48 H 7.040389 7.345956 8.495969 7.042649 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791232 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491747 4.159087 6.818425 4.215551 4.791854 22 C 6.646797 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890912 7.762435 1.475678 9.245005 9.135362 25 C 4.666036 4.190030 7.299441 5.280016 4.851716 26 C 9.115338 9.127095 2.510762 10.481134 10.494479 27 C 8.058940 7.517312 2.482092 9.366387 8.896022 28 C 10.301873 10.113298 3.780893 11.660625 11.493866 29 C 9.375993 8.681284 3.761776 10.665401 10.048622 30 C 10.420916 9.916492 4.270238 11.746657 11.294459 31 C 11.767712 11.135090 5.705982 13.078520 12.502730 32 H 2.754503 3.835486 4.311138 3.979368 4.804534 33 H 4.136649 4.474070 3.596605 5.461205 5.726621 34 H 2.925429 4.168173 4.666865 4.207787 5.167320 35 H 4.583814 3.832188 4.100557 5.607207 4.993662 36 H 3.406232 2.990241 5.353786 4.191216 3.845353 37 H 4.579313 4.618848 4.323580 5.545390 5.575181 38 H 3.999830 2.888773 4.900287 5.050720 4.202140 39 H 3.348938 1.083056 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389149 4.640241 7.065922 4.039949 5.153765 43 H 7.562936 8.310614 2.211319 8.906859 9.566120 44 H 5.551194 4.730310 8.029457 6.047689 5.283375 45 H 9.255991 9.530185 2.741046 10.622075 10.870138 46 H 7.278573 6.543916 2.668203 8.543998 7.914406 47 H 11.243188 11.149538 4.656574 12.609538 12.527829 48 H 9.700021 8.750821 4.629251 10.935670 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793899 8.835905 0.000000 24 C 7.817030 2.539589 9.776610 0.000000 25 C 2.088616 7.704303 5.338463 7.997321 0.000000 26 C 8.938960 3.035938 11.084368 1.399933 9.195429 27 C 7.884324 3.763275 9.710482 1.399827 7.702783 28 C 9.965317 4.416114 12.180644 2.421252 10.009194 29 C 9.027912 4.946911 10.939487 2.420815 8.652404 30 C 10.007006 5.211787 12.117220 2.794780 9.764394 31 C 11.236806 6.623740 13.388197 4.230548 10.841761 32 H 4.831088 4.224016 4.836646 5.693119 5.969596 33 H 3.243407 3.829502 6.113355 4.585551 3.882362 34 H 2.647157 4.489169 5.156182 5.921533 4.135070 35 H 6.336584 4.874083 5.750345 4.904306 6.507985 36 H 6.022257 5.793400 4.349346 6.405498 6.493226 37 H 6.910320 4.662605 5.961438 5.391944 7.551028 38 H 3.710287 5.646802 5.099110 5.568621 3.194229 39 H 4.615839 7.252677 3.371002 7.380104 4.214247 40 H 4.697735 8.506254 2.160709 9.964714 6.002133 41 H 5.603652 9.413101 2.143075 9.806596 5.336351 42 H 1.080393 6.910518 4.872162 8.184724 3.148067 43 H 7.604665 1.079786 9.805187 2.944076 8.506705 44 H 3.132449 8.545010 5.901569 8.591552 1.080254 45 H 9.156149 2.749297 11.340011 2.161333 9.637384 46 H 7.197691 4.021173 8.793298 2.144979 6.899069 47 H 10.864986 5.081476 13.177748 3.404591 10.970276 48 H 9.296461 5.885201 11.079636 3.404221 8.682680 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807078 6.140802 8.074823 7.519124 8.387942 33 H 5.726468 4.789545 6.796209 6.025028 6.925636 34 H 6.986979 6.324534 8.191595 7.632527 8.477405 35 H 6.201708 4.737526 7.149410 5.917415 7.029267 36 H 7.666871 6.402963 8.731536 7.639913 8.721935 37 H 6.497240 5.641510 7.608500 6.887999 7.781197 38 H 6.926336 5.151300 7.762791 6.223353 7.459302 39 H 8.772869 6.957407 9.651409 8.028819 9.322659 40 H 11.143018 10.193600 12.371241 11.519814 12.545814 41 H 11.188287 9.440394 12.115182 10.514604 11.810776 42 H 9.238848 8.418582 10.348202 9.620587 10.522998 43 H 2.934092 4.300170 4.263565 5.301782 5.288128 44 H 9.792626 8.146998 10.498716 8.976939 10.127217 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238692 3.322203 0.000000 34 H 9.841005 2.599022 1.779351 0.000000 35 H 8.278145 3.058740 4.261117 4.720133 0.000000 36 H 10.008269 2.496808 4.737950 4.537815 1.776506 37 H 9.099712 2.478570 4.893223 4.857086 1.774729 38 H 8.624273 4.034606 2.557303 3.475647 3.466687 39 H 10.472434 4.285708 4.507765 4.622785 3.501483 40 H 13.904327 4.514570 6.141126 4.681949 6.487693 41 H 12.955638 5.777861 6.575292 6.168815 5.545193 42 H 11.801543 4.751543 3.639208 2.544056 6.733986 43 H 6.629025 5.160644 4.661186 5.263393 5.932401 44 H 11.108820 6.907179 4.771607 5.186597 7.116738 45 H 4.584772 6.835431 5.986951 7.042415 6.638865 46 H 4.601056 5.573710 4.243929 5.789921 3.927012 47 H 2.673484 8.952196 7.713019 9.050994 8.152415 48 H 2.675298 8.048718 6.475277 8.136764 6.159118 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807582 0.000000 39 H 3.114192 4.662199 2.413474 0.000000 40 H 5.007810 6.207913 6.026121 4.947820 0.000000 41 H 4.500216 6.268650 4.752596 2.497633 4.296163 42 H 6.248675 7.041145 4.525512 5.267147 4.289682 43 H 6.833330 5.630710 6.634500 8.310797 9.344191 44 H 7.180130 8.307860 3.719396 4.592604 6.800065 45 H 7.953088 6.665751 7.481900 9.286308 11.196320 46 H 5.601829 5.076236 4.192852 5.928587 9.423365 47 H 9.703396 8.498866 8.809592 10.713114 13.283097 48 H 7.904852 7.330832 6.277405 7.993175 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055514 0.000000 43 H 10.456075 7.579688 0.000000 44 H 5.570306 4.163438 9.350212 0.000000 45 H 11.633144 9.333723 2.299857 10.316018 0.000000 46 H 8.415277 7.800431 4.763212 7.314353 4.292756 47 H 13.169178 11.201594 4.722871 11.469402 2.457478 48 H 10.449408 9.983004 6.317889 8.884029 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411110394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989400746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3232 561. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2767 2519. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000143 -0.000001838 -0.000001186 2 9 0.000000063 -0.000001275 -0.000000439 3 9 -0.000000086 0.000000939 -0.000000242 4 8 -0.000000021 0.000000883 0.000000297 5 7 -0.000000059 -0.000000548 0.000001724 6 7 -0.000000083 -0.000000176 -0.000000775 7 7 0.000000071 0.000000346 0.000001907 8 7 0.000000140 -0.000000627 0.000002828 9 7 -0.000000044 0.000001185 0.000000331 10 6 -0.000000028 0.000000024 -0.000000056 11 6 -0.000000012 -0.000000219 -0.000001031 12 6 0.000000086 -0.000000798 0.000000709 13 6 -0.000000063 0.000000343 -0.000000144 14 6 -0.000000032 0.000000613 -0.000001726 15 6 0.000000185 -0.000000611 -0.000000979 16 6 0.000000042 -0.000000374 -0.000000230 17 6 -0.000000070 0.000001222 0.000000100 18 6 -0.000000129 -0.000000763 -0.000000833 19 6 0.000000041 -0.000000181 -0.000000301 20 6 -0.000000099 0.000001452 0.000000008 21 6 -0.000000037 -0.000000815 0.000002050 22 6 0.000000135 -0.000001784 -0.000000814 23 6 -0.000000042 0.000000756 -0.000000247 24 6 0.000000117 -0.000000342 -0.000000511 25 6 -0.000000140 0.000000307 0.000002800 26 6 0.000000249 -0.000000830 -0.000000642 27 6 -0.000000040 0.000000594 -0.000000308 28 6 0.000000002 -0.000000339 -0.000000657 29 6 0.000000214 0.000000891 0.000000180 30 6 0.000000112 0.000000484 -0.000000168 31 6 -0.000000472 0.000000738 0.000000343 32 1 0.000000071 -0.000000769 -0.000001266 33 1 0.000000088 -0.000000764 0.000000841 34 1 0.000000085 -0.000001401 0.000000475 35 1 -0.000000083 0.000001161 -0.000001443 36 1 -0.000000044 0.000000924 -0.000001743 37 1 -0.000000023 0.000000394 -0.000002403 38 1 -0.000000100 0.000000953 0.000000949 39 1 -0.000000128 0.000001754 0.000000214 40 1 0.000000048 -0.000000737 -0.000000491 41 1 -0.000000160 0.000002159 0.000000121 42 1 0.000000138 -0.000001562 0.000001700 43 1 0.000000191 -0.000002288 -0.000001028 44 1 -0.000000062 0.000000803 0.000003306 45 1 0.000000079 -0.000001523 -0.000000990 46 1 -0.000000098 0.000000867 -0.000000049 47 1 0.000000002 -0.000000806 -0.000000581 48 1 -0.000000147 0.000001576 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000072 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 19 112 DE= -3.23D-11 DEPred=-3.05D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00292 0.00340 0.00482 0.00628 Eigenvalues --- 0.00783 0.01051 0.01207 0.01515 0.01626 Eigenvalues --- 0.01765 0.01861 0.02040 0.02099 0.02107 Eigenvalues --- 0.02151 0.02164 0.02175 0.02201 0.02209 Eigenvalues --- 0.02211 0.02225 0.02246 0.02257 0.02276 Eigenvalues --- 0.02286 0.02305 0.02334 0.02422 0.02523 Eigenvalues --- 0.02537 0.02856 0.03269 0.03714 0.03878 Eigenvalues --- 0.04972 0.05148 0.05538 0.05627 0.05667 Eigenvalues --- 0.05733 0.05847 0.06375 0.06441 0.06927 Eigenvalues --- 0.07825 0.08319 0.08501 0.09477 0.12533 Eigenvalues --- 0.13753 0.15073 0.15309 0.15931 0.15999 Eigenvalues --- 0.16000 0.16003 0.16007 0.16015 0.16025 Eigenvalues --- 0.16035 0.16171 0.16202 0.16583 0.17283 Eigenvalues --- 0.17867 0.19054 0.21046 0.21919 0.22427 Eigenvalues --- 0.22756 0.22828 0.23647 0.23866 0.24150 Eigenvalues --- 0.24302 0.24632 0.24814 0.24991 0.25235 Eigenvalues --- 0.25362 0.25881 0.26219 0.27024 0.27847 Eigenvalues --- 0.28918 0.29967 0.30771 0.31632 0.31918 Eigenvalues --- 0.32752 0.33014 0.33888 0.34481 0.34555 Eigenvalues --- 0.34612 0.34839 0.34895 0.34958 0.35280 Eigenvalues --- 0.35464 0.35498 0.35511 0.35624 0.35694 Eigenvalues --- 0.35828 0.35961 0.36058 0.36154 0.36621 Eigenvalues --- 0.37417 0.41175 0.41320 0.42532 0.42780 Eigenvalues --- 0.43711 0.43822 0.44612 0.46035 0.46632 Eigenvalues --- 0.46725 0.47126 0.47438 0.47810 0.47866 Eigenvalues --- 0.48028 0.49827 0.50781 0.51982 0.52501 Eigenvalues --- 0.53417 0.54419 0.55011 0.56495 0.61079 Eigenvalues --- 0.63364 0.66037 1.28310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.06987874D-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: 0.45864 0.54136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 -0.00000 0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 -0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.11194 0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 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3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.691941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716877 2.594888 2 9 0 -3.549014 -0.961884 1.776658 3 9 0 -6.994110 -0.947345 -1.385872 4 8 0 -0.814748 0.224938 -1.275973 5 7 0 -2.101904 2.015402 0.698700 6 7 0 1.550928 -1.060918 0.252289 7 7 0 -1.836205 2.723543 -0.423166 8 7 0 -3.642104 3.569123 0.631625 9 7 0 8.616248 1.014748 -1.665552 10 6 0 -1.510493 -0.227555 -0.142386 11 6 0 -0.881037 -1.589885 0.279212 12 6 0 -1.350828 0.812434 0.994251 13 6 0 -2.997670 -0.432028 -0.467446 14 6 0 -0.814497 -2.562918 -0.902301 15 6 0 0.484313 -1.420836 0.894328 16 6 0 -3.942819 -0.785178 0.493550 17 6 0 -3.470371 -0.263528 -1.768788 18 6 0 2.651575 -0.990974 1.079622 19 6 0 -5.287140 -0.963900 0.218978 20 6 0 -4.810636 -0.433401 -2.097504 21 6 0 -3.185551 2.525976 1.302961 22 6 0 2.407047 -1.309685 2.386691 23 6 0 -5.697941 -0.780519 -1.092150 24 6 0 3.945297 -0.575427 0.504095 25 6 0 -2.786469 3.642797 -0.416271 26 6 0 5.143784 -0.717307 1.213542 27 6 0 3.978013 -0.023437 -0.781888 28 6 0 6.346641 -0.308141 0.660838 29 6 0 5.176115 0.387145 -1.344929 30 6 0 6.366443 0.247972 -0.623231 31 6 0 7.610792 0.671969 -1.200513 32 1 0 -1.537710 -2.008209 1.047565 33 1 0 -0.294331 1.072315 1.085263 34 1 0 -1.710215 0.424345 1.946365 35 1 0 -0.148926 -2.172572 -1.672757 36 1 0 -1.807665 -2.710406 -1.333211 37 1 0 -0.435144 -3.531218 -0.567397 38 1 0 -0.997092 1.175223 -1.371430 39 1 0 -2.754327 0.001198 -2.537041 40 1 0 -5.985200 -1.234264 1.000758 41 1 0 -5.166145 -0.300243 -3.111878 42 1 0 -3.593498 2.113605 2.214432 43 1 0 3.090654 -1.315304 3.222506 44 1 0 -2.856919 4.391244 -1.192037 45 1 0 5.146221 -1.162819 2.202364 46 1 0 3.049913 0.079616 -1.331699 47 1 0 7.271332 -0.422457 1.214961 48 1 0 5.194732 0.816458 -2.340248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066722 3.481430 6.087445 2.960045 0.000000 6 N 2.560455 5.323806 8.701387 3.096035 4.796479 7 N 5.960379 4.621181 6.403609 2.830845 1.353013 8 N 7.148888 4.674376 5.975343 4.776656 2.188781 9 N 9.351763 12.796464 15.735670 9.472025 11.021333 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368282 2.390936 3.829436 12 C 3.658199 2.931277 6.372475 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855207 14 C 3.924390 4.149423 6.405586 2.812787 5.018131 15 C 1.746808 4.154138 7.832643 3.017670 4.305174 16 C 5.227564 1.353762 3.587325 3.733146 3.357723 17 C 6.243755 3.614426 3.609843 2.744777 3.626943 18 C 2.535818 6.239712 9.955893 4.363790 5.637283 19 C 6.533471 2.333978 2.342982 4.863179 4.387722 20 C 7.389969 4.108542 2.353320 4.132245 4.599198 21 C 5.931038 3.538597 5.813683 4.191227 1.341681 22 C 1.716823 5.997314 10.136334 5.113720 5.851168 23 C 7.488396 3.588989 1.339461 4.989019 4.894466 24 C 3.983695 7.611404 11.107697 5.144634 6.581710 25 C 7.093360 5.156889 6.301887 4.038382 2.088110 26 C 4.710919 8.714450 12.415246 6.526071 7.760976 27 C 4.967479 8.005184 11.027505 4.824558 6.581367 28 C 6.084589 9.979801 13.511967 7.437802 8.762317 29 C 6.286460 9.364404 12.243239 5.993455 7.732865 30 C 6.762840 10.273242 13.435579 7.210833 8.751241 31 C 8.194581 11.665089 14.695567 8.437728 9.987407 32 H 2.779035 2.381536 6.067894 3.302794 4.077924 33 H 3.339746 3.899866 7.421089 2.562092 2.075130 34 H 3.327038 2.309029 6.395692 3.350386 2.059503 35 H 4.385497 4.992477 6.959887 2.519684 5.193944 36 H 4.792730 3.970000 5.478171 3.099259 5.152523 37 H 3.834293 4.668217 7.096924 3.841209 5.928413 38 H 5.211156 4.581483 6.361582 0.972319 2.492378 39 H 6.448613 4.490774 4.494517 2.324289 3.866871 40 H 6.940281 2.571228 2.606957 5.834925 5.072628 41 H 8.342752 5.191402 2.596015 4.751949 5.410387 42 H 5.805422 3.106809 5.822008 4.844734 2.128836 43 H 2.454234 6.804452 11.093917 6.153115 6.665273 44 H 8.042145 6.160205 6.756809 4.640648 3.128827 45 H 4.446119 8.707968 12.661339 7.039733 8.055893 46 H 4.891288 7.368340 10.096533 3.867793 5.866089 47 H 6.788082 10.848335 14.510089 8.485786 9.698827 48 H 7.106964 9.826724 12.352720 6.131592 7.994596 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967694 2.255851 0.000000 9 N 7.609550 10.663831 12.730635 0.000000 10 C 3.197274 2.982266 4.422400 10.315728 0.000000 11 C 2.488973 4.473404 5.862000 10.038160 1.558814 12 C 3.532725 2.428374 3.602885 10.317853 1.548875 13 C 4.647932 3.362825 4.199102 11.764851 1.535959 14 C 3.030564 5.405565 6.924610 10.115394 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505951 4.193962 4.366856 12.869795 2.575183 17 C 5.471200 3.661119 4.525559 12.154465 2.547077 18 C 1.378694 6.016326 7.784959 6.865583 4.404421 19 C 6.838838 5.091026 4.839909 14.169359 3.864693 20 C 6.810639 4.649403 4.983354 13.511660 3.841329 21 C 6.033569 2.199837 1.321850 12.262885 3.532249 22 C 2.313114 6.493645 7.967136 7.770318 4.786894 23 C 7.377821 5.257280 5.110504 14.437721 4.329266 24 C 2.456036 6.720773 8.646515 5.390158 5.504962 25 C 6.433111 1.322148 1.354853 11.768148 4.084453 26 C 3.735062 7.952264 9.793055 4.831895 6.808656 27 C 2.834895 6.440474 8.542288 4.834451 5.529405 28 C 4.871597 8.793472 10.714899 3.509022 7.898495 29 C 4.217816 7.448559 9.580852 3.511581 6.821634 30 C 5.066450 8.570409 10.619592 2.595381 7.905914 31 C 6.468036 9.698401 11.763414 1.159612 9.226409 32 H 3.327088 4.964034 5.975626 10.936277 2.141834 33 H 2.941005 2.716485 4.200884 9.325702 2.162367 34 H 3.963705 3.304068 3.917954 10.955837 2.197212 35 H 2.798406 5.327319 7.104894 9.326700 2.824711 36 H 4.063836 5.509700 6.830682 11.074529 2.769643 37 H 3.273950 6.411381 7.882708 10.188202 3.500171 38 H 3.758882 2.000152 4.091341 9.619178 1.934404 39 H 5.238671 3.566872 4.853729 11.448876 2.708104 40 H 7.575188 5.908126 5.357134 15.012313 4.726864 41 H 7.550848 5.240320 5.595400 13.920324 4.710303 42 H 6.355527 3.227542 2.150854 12.858447 3.921037 43 H 3.355244 7.340106 8.712079 7.736566 5.803124 44 H 7.158300 2.101011 2.148986 11.969065 4.924220 45 H 4.091370 8.411391 10.104116 5.634151 7.119299 46 H 2.461055 5.629381 7.798358 5.654204 4.722936 47 H 5.835871 9.773843 11.635123 3.488799 8.888241 48 H 4.850062 7.533011 9.721053 3.493037 7.133065 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859425 4.490454 17 C 3.557833 3.644797 1.394750 3.618240 4.906228 18 C 3.671335 4.390763 5.883861 4.291001 2.217238 19 C 4.450756 4.387592 2.448620 4.880437 5.828770 20 C 4.735819 4.804303 2.438019 4.683213 6.161377 21 C 4.826920 2.529375 3.452453 6.031743 5.404832 22 C 3.915543 4.534744 6.174735 4.771416 2.436475 23 C 5.073290 5.078185 2.793414 5.202021 6.525056 24 C 4.936922 5.496850 7.012080 5.346374 3.584050 25 C 5.612069 3.472980 4.080615 6.529609 6.168960 26 C 6.158963 6.675940 8.318075 6.586667 4.723084 27 C 5.214408 5.678899 6.994710 5.425091 4.119267 28 C 7.350364 7.785749 9.412998 7.668724 5.971558 29 C 6.575376 6.946482 8.261464 6.692251 5.504187 30 C 7.531142 7.905134 9.390064 7.716534 6.299791 31 C 8.911607 9.227533 10.690916 9.029891 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743001 1.089171 2.866601 4.223855 3.054084 35 H 2.164646 4.179445 3.549312 1.090393 2.748822 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771886 3.750699 39 H 3.737919 3.885606 2.128409 3.606938 4.928007 40 H 5.167163 5.066203 3.424111 5.667727 6.473077 41 H 5.614696 5.714454 3.422377 5.379476 7.016629 42 H 4.981803 2.865564 3.745361 6.269509 5.555492 43 H 4.951031 5.405474 7.173815 5.815564 3.496365 44 H 6.468584 4.456013 4.879426 7.253676 7.021184 45 H 6.341036 6.897304 8.601448 6.865084 4.848806 46 H 4.564497 5.031261 6.130414 4.701174 3.713335 47 H 8.288525 8.712940 10.405912 8.628152 6.867547 48 H 7.040385 7.345969 8.495973 7.042635 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491754 4.159098 6.818421 4.215559 4.791867 22 C 6.646796 7.273685 1.367406 8.001192 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890912 7.762436 1.475679 9.245005 9.135363 25 C 4.666035 4.190036 7.299442 5.280015 4.851721 26 C 9.115335 9.127095 2.510763 10.481133 10.494479 27 C 8.058943 7.517316 2.482092 9.366390 8.896025 28 C 10.301871 10.113298 3.780893 11.660624 11.493867 29 C 9.375996 8.681288 3.761776 10.665404 10.048625 30 C 10.420916 9.916494 4.270239 11.746658 11.294461 31 C 11.767713 11.135092 5.705982 13.078520 12.502733 32 H 2.754503 3.835484 4.311138 3.979367 4.804531 33 H 4.136649 4.474071 3.596603 5.461205 5.726622 34 H 2.925429 4.168175 4.666860 4.207788 5.167322 35 H 4.583816 3.832188 4.100558 5.607209 4.993662 36 H 3.406235 2.990239 5.353787 4.191219 3.845351 37 H 4.579315 4.618846 4.323581 5.545392 5.575180 38 H 3.999829 2.888772 4.900290 5.050719 4.202139 39 H 3.348938 1.083056 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389160 4.640255 7.065914 4.039963 5.153782 43 H 7.562934 8.310614 2.211319 8.906857 9.566120 44 H 5.551192 4.730314 8.029459 6.047687 5.283379 45 H 9.255988 9.530185 2.741047 10.622072 10.870139 46 H 7.278578 6.543921 2.668203 8.544003 7.914409 47 H 11.243184 11.149538 4.656574 12.609535 12.527829 48 H 9.700025 8.750825 4.629251 10.935674 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793910 8.835903 0.000000 24 C 7.817026 2.539589 9.776611 0.000000 25 C 2.088616 7.704303 5.338465 7.997322 0.000000 26 C 8.938943 3.035937 11.084368 1.399934 9.195417 27 C 7.884335 3.763277 9.710485 1.399827 7.702802 28 C 9.965302 4.416114 12.180644 2.421252 10.009184 29 C 9.027922 4.946914 10.939490 2.420815 8.652422 30 C 10.007003 5.211789 12.117222 2.794781 9.764398 31 C 11.236803 6.623741 13.388198 4.230548 10.841766 32 H 4.831091 4.224015 4.836644 5.693119 5.969597 33 H 3.243405 3.829502 6.113356 4.585549 3.882362 34 H 2.647157 4.489165 5.156184 5.921529 4.135070 35 H 6.336588 4.874083 5.750347 4.904306 6.507987 36 H 6.022264 5.793400 4.349347 6.405498 6.493229 37 H 6.910324 4.662605 5.961438 5.391944 7.551030 38 H 3.710291 5.646805 5.099108 5.568625 3.194232 39 H 4.615851 7.252677 3.371002 7.380106 4.214255 40 H 4.697741 8.506251 2.160709 9.964714 6.002131 41 H 5.603666 9.413101 2.143075 9.806598 5.336358 42 H 1.080393 6.910509 4.872179 8.184716 3.148067 43 H 7.604659 1.079786 9.805185 2.944078 8.506705 44 H 3.132449 8.545012 5.901569 8.591556 1.080254 45 H 9.156121 2.749294 11.340010 2.161334 9.637363 46 H 7.197716 4.021176 8.793303 2.144979 6.899102 47 H 10.864962 5.081475 13.177747 3.404591 10.970258 48 H 9.296482 5.885204 11.079640 3.404221 8.682710 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807080 6.140799 8.074825 7.519122 8.387941 33 H 5.726455 4.789556 6.796198 6.025037 6.925634 34 H 6.986966 6.324540 8.191584 7.632532 8.477402 35 H 6.201717 4.737515 7.149417 5.917405 7.029266 36 H 7.666879 6.402954 8.731542 7.639905 8.721933 37 H 6.497251 5.641497 7.608508 6.887986 7.781195 38 H 6.926334 5.151312 7.762790 6.223364 7.459306 39 H 8.772871 6.957411 9.651411 8.028823 9.322662 40 H 11.143015 10.193602 12.371239 11.519816 12.545814 41 H 11.188289 9.440397 12.115184 10.514607 11.810779 42 H 9.238827 8.418590 10.348182 9.620594 10.522991 43 H 2.934089 4.300174 4.263564 5.301787 5.288131 44 H 9.792617 8.147019 10.498709 8.976960 10.127223 45 H 1.084553 3.401273 2.132554 3.871248 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238691 3.322204 0.000000 34 H 9.841003 2.599023 1.779351 0.000000 35 H 8.278143 3.058740 4.261115 4.720132 0.000000 36 H 10.008267 2.496808 4.737950 4.537816 1.776506 37 H 9.099710 2.478570 4.893222 4.857086 1.774729 38 H 8.624277 4.034606 2.557304 3.475648 3.466686 39 H 10.472437 4.285706 4.507766 4.622786 3.501482 40 H 13.904327 4.514570 6.141126 4.681950 6.487696 41 H 12.955641 5.777858 6.575293 6.168816 5.545193 42 H 11.801537 4.751547 3.639205 2.544055 6.733991 43 H 6.629028 5.160643 4.661186 5.263388 5.932401 44 H 11.108828 6.907180 4.771608 5.186597 7.116741 45 H 4.584771 6.835436 5.986931 7.042396 6.638881 46 H 4.601056 5.573706 4.243951 5.789936 3.926989 47 H 2.673484 8.952199 7.713004 9.050979 8.152426 48 H 2.675298 8.048714 6.475292 8.136775 6.159101 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114188 4.662196 2.413474 0.000000 40 H 5.007814 6.207916 6.026120 4.947820 0.000000 41 H 4.500214 6.268648 4.752595 2.497633 4.296163 42 H 6.248684 7.041151 4.525516 5.267160 4.289694 43 H 6.833329 5.630709 6.634504 8.310798 9.344188 44 H 7.180132 8.307862 3.719399 4.592610 6.800061 45 H 7.953103 6.665773 7.481894 9.286310 11.196316 46 H 5.601811 5.076210 4.192873 5.928592 9.423370 47 H 9.703406 8.498880 8.809588 10.713115 13.283093 48 H 7.904838 7.330811 6.277421 7.993179 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055532 0.000000 43 H 10.456074 7.579678 0.000000 44 H 5.570311 4.163439 9.350214 0.000000 45 H 11.633146 9.333691 2.299848 10.315998 0.000000 46 H 8.415280 7.800453 4.763218 7.314390 4.292756 47 H 13.169180 11.201566 4.722868 11.469387 2.457477 48 H 10.449412 9.983020 6.317895 8.884063 4.955321 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408722619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987013191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3307 2999. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000078 -0.000001790 -0.000001274 2 9 0.000000086 -0.000001271 -0.000000480 3 9 -0.000000071 0.000000939 -0.000000234 4 8 -0.000000029 0.000000938 0.000000242 5 7 0.000000108 -0.000000514 0.000001546 6 7 0.000000151 -0.000000230 -0.000000770 7 7 0.000000006 0.000000247 0.000002188 8 7 -0.000000033 -0.000000358 0.000002752 9 7 -0.000000068 0.000001180 0.000000348 10 6 -0.000000064 0.000000093 0.000000121 11 6 0.000000020 -0.000000190 -0.000000998 12 6 -0.000000008 -0.000000649 0.000000672 13 6 -0.000000015 0.000000319 -0.000000187 14 6 -0.000000030 0.000000576 -0.000001745 15 6 -0.000000052 -0.000000711 -0.000000814 16 6 -0.000000013 -0.000000398 -0.000000177 17 6 -0.000000066 0.000001233 0.000000091 18 6 0.000000060 -0.000000743 -0.000000785 19 6 0.000000065 -0.000000184 -0.000000333 20 6 -0.000000171 0.000001440 0.000000025 21 6 0.000000153 -0.000001115 0.000001966 22 6 0.000000174 -0.000001688 -0.000000983 23 6 -0.000000014 0.000000753 -0.000000234 24 6 0.000000010 -0.000000352 -0.000000544 25 6 -0.000000056 0.000000209 0.000002779 26 6 0.000000060 -0.000000895 -0.000000705 27 6 -0.000000048 0.000000586 -0.000000136 28 6 0.000000012 -0.000000532 -0.000000404 29 6 -0.000000140 0.000000957 0.000000096 30 6 0.000000002 0.000000460 -0.000000119 31 6 -0.000000071 0.000000869 0.000000133 32 1 0.000000085 -0.000000767 -0.000001269 33 1 0.000000030 -0.000000809 0.000000832 34 1 0.000000107 -0.000001388 0.000000441 35 1 -0.000000074 0.000001163 -0.000001459 36 1 -0.000000050 0.000000922 -0.000001748 37 1 -0.000000026 0.000000387 -0.000002397 38 1 -0.000000097 0.000000935 0.000000949 39 1 -0.000000110 0.000001780 0.000000218 40 1 0.000000053 -0.000000744 -0.000000497 41 1 -0.000000158 0.000002169 0.000000114 42 1 0.000000069 -0.000001560 0.000001783 43 1 0.000000183 -0.000002263 -0.000001033 44 1 -0.000000071 0.000000834 0.000003309 45 1 0.000000113 -0.000001598 -0.000001027 46 1 -0.000000051 0.000000958 -0.000000017 47 1 0.000000086 -0.000000883 -0.000000602 48 1 -0.000000124 0.000001687 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000045 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 19 113 DE= 6.05D-11 DEPred=-2.69D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00241 0.00277 0.00327 0.00426 0.00625 Eigenvalues --- 0.00803 0.01033 0.01234 0.01505 0.01620 Eigenvalues --- 0.01778 0.01863 0.02030 0.02099 0.02107 Eigenvalues --- 0.02145 0.02155 0.02170 0.02198 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02256 0.02273 Eigenvalues --- 0.02286 0.02306 0.02339 0.02448 0.02490 Eigenvalues --- 0.02536 0.02849 0.03277 0.03749 0.03871 Eigenvalues --- 0.04881 0.05113 0.05502 0.05613 0.05632 Eigenvalues --- 0.05712 0.05810 0.06345 0.06497 0.06889 Eigenvalues --- 0.07771 0.08309 0.08391 0.09489 0.12375 Eigenvalues --- 0.13164 0.14532 0.15313 0.15934 0.15998 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16023 Eigenvalues --- 0.16035 0.16173 0.16201 0.16536 0.17316 Eigenvalues --- 0.17785 0.18982 0.21003 0.21883 0.22437 Eigenvalues --- 0.22716 0.22818 0.23469 0.23875 0.24135 Eigenvalues --- 0.24362 0.24625 0.24795 0.24990 0.25231 Eigenvalues --- 0.25362 0.25865 0.26236 0.26957 0.27859 Eigenvalues --- 0.28635 0.30000 0.30561 0.31610 0.31930 Eigenvalues --- 0.32597 0.33007 0.33817 0.34492 0.34567 Eigenvalues --- 0.34612 0.34830 0.34896 0.34954 0.35260 Eigenvalues --- 0.35439 0.35471 0.35505 0.35617 0.35694 Eigenvalues --- 0.35834 0.35952 0.36057 0.36114 0.36610 Eigenvalues --- 0.37291 0.41112 0.41372 0.42472 0.42577 Eigenvalues --- 0.43450 0.43812 0.44601 0.45866 0.46618 Eigenvalues --- 0.46668 0.47161 0.47397 0.47823 0.47864 Eigenvalues --- 0.48001 0.49736 0.50733 0.51838 0.52630 Eigenvalues --- 0.53308 0.54208 0.55417 0.56468 0.61248 Eigenvalues --- 0.63386 0.66277 1.28178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.79749208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58440 0.41560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 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-3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 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=-7.608611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716872 2.594890 2 9 0 -3.549014 -0.961886 1.776658 3 9 0 -6.994109 -0.947344 -1.385872 4 8 0 -0.814747 0.224938 -1.275971 5 7 0 -2.101905 2.015402 0.698699 6 7 0 1.550929 -1.060918 0.252289 7 7 0 -1.836204 2.723544 -0.423167 8 7 0 -3.642111 3.569117 0.631617 9 7 0 8.616250 1.014745 -1.665552 10 6 0 -1.510493 -0.227555 -0.142384 11 6 0 -0.881037 -1.589884 0.279214 12 6 0 -1.350829 0.812435 0.994252 13 6 0 -2.997670 -0.432027 -0.467445 14 6 0 -0.814496 -2.562918 -0.902299 15 6 0 0.484313 -1.420835 0.894329 16 6 0 -3.942819 -0.785178 0.493551 17 6 0 -3.470370 -0.263527 -1.768787 18 6 0 2.651576 -0.990973 1.079622 19 6 0 -5.287140 -0.963901 0.218979 20 6 0 -4.810635 -0.433400 -2.097504 21 6 0 -3.185557 2.525973 1.302956 22 6 0 2.407049 -1.309682 2.386692 23 6 0 -5.697941 -0.780518 -1.092150 24 6 0 3.945298 -0.575427 0.504095 25 6 0 -2.786472 3.642794 -0.416276 26 6 0 5.143786 -0.717317 1.213538 27 6 0 3.978012 -0.023429 -0.781884 28 6 0 6.346644 -0.308151 0.660833 29 6 0 5.176115 0.387153 -1.344925 30 6 0 6.366445 0.247971 -0.623231 31 6 0 7.610794 0.671968 -1.200513 32 1 0 -1.537709 -2.008208 1.047568 33 1 0 -0.294332 1.072316 1.085264 34 1 0 -1.710216 0.424347 1.946366 35 1 0 -0.148925 -2.172572 -1.672754 36 1 0 -1.807664 -2.710405 -1.333208 37 1 0 -0.435144 -3.531218 -0.567393 38 1 0 -0.997091 1.175224 -1.371429 39 1 0 -2.754326 0.001199 -2.537040 40 1 0 -5.985200 -1.234265 1.000758 41 1 0 -5.166144 -0.300241 -3.111877 42 1 0 -3.593506 2.113602 2.214426 43 1 0 3.090655 -1.315298 3.222507 44 1 0 -2.856921 4.391240 -1.192042 45 1 0 5.146224 -1.162836 2.202356 46 1 0 3.049912 0.079632 -1.331693 47 1 0 7.271335 -0.422475 1.214954 48 1 0 5.194731 0.816472 -2.340242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066721 3.481431 6.087443 2.960044 0.000000 6 N 2.560455 5.323807 8.701388 3.096034 4.796481 7 N 5.960377 4.621183 6.403609 2.830844 1.353013 8 N 7.148888 4.674374 5.975331 4.776653 2.188781 9 N 9.351763 12.796465 15.735671 9.472026 11.021336 10 C 3.851075 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123271 6.368283 2.390936 3.829435 12 C 3.658198 2.931278 6.372474 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149422 6.405586 2.812788 5.018131 15 C 1.746808 4.154138 7.832644 3.017670 4.305174 16 C 5.227564 1.353762 3.587325 3.733146 3.357722 17 C 6.243755 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239713 9.955893 4.363789 5.637285 19 C 6.533472 2.333978 2.342982 4.863179 4.387721 20 C 7.389969 4.108542 2.353320 4.132245 4.599196 21 C 5.931038 3.538595 5.813673 4.191225 1.341681 22 C 1.716823 5.997314 10.136335 5.113719 5.851168 23 C 7.488397 3.588989 1.339461 4.989019 4.894464 24 C 3.983695 7.611405 11.107697 5.144633 6.581713 25 C 7.093359 5.156889 6.301881 4.038380 2.088110 26 C 4.710919 8.714452 12.415246 6.526071 7.760983 27 C 4.967479 8.005183 11.027505 4.824557 6.581365 28 C 6.084589 9.979803 13.511967 7.437803 8.762324 29 C 6.286460 9.364404 12.243240 5.993454 7.732864 30 C 6.762840 10.273244 13.435580 7.210833 8.751244 31 C 8.194580 11.665090 14.695568 8.437728 9.987409 32 H 2.779035 2.381535 6.067896 3.302794 4.077925 33 H 3.339744 3.899866 7.421089 2.562091 2.075130 34 H 3.327038 2.309029 6.395691 3.350386 2.059503 35 H 4.385497 4.992476 6.959887 2.519685 5.193944 36 H 4.792731 3.969998 5.478172 3.099258 5.152522 37 H 3.834294 4.668215 7.096924 3.841209 5.928413 38 H 5.211154 4.581484 6.361582 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866869 40 H 6.940281 2.571228 2.606957 5.834925 5.072628 41 H 8.342752 5.191402 2.596015 4.751949 5.410384 42 H 5.805424 3.106806 5.821996 4.844731 2.128836 43 H 2.454234 6.804453 11.093918 6.153113 6.665273 44 H 8.042143 6.160205 6.756803 4.640646 3.128827 45 H 4.446119 8.707971 12.661339 7.039734 8.055902 46 H 4.891287 7.368339 10.096533 3.867791 5.866082 47 H 6.788082 10.848338 14.510089 8.485787 9.698835 48 H 7.106963 9.826724 12.352720 6.131591 7.994592 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609550 10.663832 12.730641 0.000000 10 C 3.197275 2.982266 4.422397 10.315729 0.000000 11 C 2.488973 4.473404 5.861997 10.038160 1.558814 12 C 3.532727 2.428374 3.602884 10.317856 1.548875 13 C 4.647932 3.362825 4.199095 11.764852 1.535959 14 C 3.030563 5.405565 6.924605 10.115394 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505951 4.193963 4.366850 12.869796 2.575183 17 C 5.471200 3.661118 4.525549 12.154465 2.547077 18 C 1.378694 6.016326 7.784962 6.865582 4.404421 19 C 6.838838 5.091027 4.839901 14.169359 3.864693 20 C 6.810639 4.649402 4.983342 13.511660 3.841329 21 C 6.033571 2.199837 1.321850 12.262891 3.532246 22 C 2.313114 6.493644 7.967139 7.770317 4.786894 23 C 7.377821 5.257280 5.110493 14.437722 4.329266 24 C 2.456036 6.720774 8.646519 5.390158 5.504962 25 C 6.433112 1.322148 1.354853 11.768152 4.084451 26 C 3.735061 7.952269 9.793066 4.831895 6.808657 27 C 2.834896 6.440470 8.542286 4.834452 5.529405 28 C 4.871596 8.793477 10.714910 3.509022 7.898497 29 C 4.217817 7.448556 9.580852 3.511581 6.821635 30 C 5.066450 8.570411 10.619597 2.595380 7.905915 31 C 6.468036 9.698402 11.763420 1.159612 9.226410 32 H 3.327087 4.964034 5.975624 10.936277 2.141834 33 H 2.941007 2.716484 4.200885 9.325705 2.162367 34 H 3.963707 3.304068 3.917954 10.955840 2.197212 35 H 2.798405 5.327319 7.104891 9.326700 2.824711 36 H 4.063835 5.509700 6.830676 11.074529 2.769642 37 H 3.273949 6.411381 7.882704 10.188202 3.500171 38 H 3.758882 2.000152 4.091338 9.619178 1.934404 39 H 5.238671 3.566870 4.853719 11.448876 2.708104 40 H 7.575189 5.908127 5.357127 15.012314 4.726863 41 H 7.550848 5.240318 5.595387 13.920324 4.710303 42 H 6.355530 3.227543 2.150854 12.858455 3.921034 43 H 3.355244 7.340104 8.712082 7.736564 5.803123 44 H 7.158301 2.101011 2.148986 11.969068 4.924218 45 H 4.091368 8.411398 10.104130 5.634151 7.119300 46 H 2.461057 5.629372 7.798350 5.654204 4.722935 47 H 5.835870 9.773850 11.635137 3.488798 8.888243 48 H 4.850063 7.533005 9.721049 3.493037 7.133064 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859424 4.490454 17 C 3.557834 3.644796 1.394750 3.618241 4.906228 18 C 3.671335 4.390765 5.883861 4.291000 2.217238 19 C 4.450756 4.387592 2.448620 4.880437 5.828770 20 C 4.735820 4.804302 2.438019 4.683214 6.161378 21 C 4.826918 2.529375 3.452447 6.031740 5.404833 22 C 3.915543 4.534745 6.174736 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202021 6.525057 24 C 4.936922 5.496852 7.012080 5.346373 3.584050 25 C 5.612068 3.472980 4.080612 6.529607 6.168959 26 C 6.158962 6.675945 8.318076 6.586663 4.723083 27 C 5.214410 5.678898 6.994710 5.425094 4.119268 28 C 7.350363 7.785754 9.412999 7.668721 5.971558 29 C 6.575377 6.946482 8.261464 6.692254 5.504188 30 C 7.531142 7.905136 9.390064 7.716533 6.299791 31 C 8.911607 9.227535 10.690916 9.029891 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175632 2.618883 34 H 2.743002 1.089171 2.866601 4.223856 3.054085 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771886 3.750698 39 H 3.737919 3.885605 2.128408 3.606940 4.928008 40 H 5.167163 5.066203 3.424111 5.667726 6.473077 41 H 5.614697 5.714453 3.422377 5.379478 7.016629 42 H 4.981801 2.865564 3.745355 6.269506 5.555493 43 H 4.951031 5.405474 7.173815 5.815564 3.496365 44 H 6.468583 4.456012 4.879423 7.253673 7.021183 45 H 6.341034 6.897311 8.601449 6.865078 4.848805 46 H 4.564500 5.031256 6.130413 4.701180 3.713337 47 H 8.288523 8.712946 10.405913 8.628148 6.867546 48 H 7.040387 7.345967 8.495973 7.042640 6.136451 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491748 4.159090 6.818424 4.215552 4.791857 22 C 6.646796 7.273685 1.367406 8.001192 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890912 7.762436 1.475679 9.245005 9.135363 25 C 4.666033 4.190029 7.299443 5.280012 4.851713 26 C 9.115337 9.127095 2.510763 10.481134 10.494480 27 C 8.058943 7.517315 2.482092 9.366390 8.896025 28 C 10.301872 10.113299 3.780893 11.660625 11.493867 29 C 9.375996 8.681287 3.761776 10.665404 10.048625 30 C 10.420917 9.916494 4.270239 11.746658 11.294462 31 C 11.767714 11.135092 5.705982 13.078521 12.502733 32 H 2.754503 3.835485 4.311138 3.979368 4.804533 33 H 4.136649 4.474070 3.596605 5.461205 5.726621 34 H 2.925429 4.168174 4.666863 4.207788 5.167321 35 H 4.583816 3.832189 4.100556 5.607209 4.993664 36 H 3.406234 2.990240 5.353786 4.191219 3.845352 37 H 4.579314 4.618847 4.323581 5.545391 5.575180 38 H 3.999829 2.888772 4.900289 5.050719 4.202139 39 H 3.348938 1.083056 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389153 4.640247 7.065919 4.039954 5.153772 43 H 7.562935 8.310613 2.211319 8.906858 9.566120 44 H 5.551190 4.730308 8.029460 6.047684 5.283372 45 H 9.255989 9.530185 2.741046 10.622073 10.870139 46 H 7.278577 6.543920 2.668203 8.544002 7.914409 47 H 11.243186 11.149539 4.656574 12.609537 12.527830 48 H 9.700025 8.750825 4.629251 10.935674 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793901 8.835904 0.000000 24 C 7.817030 2.539589 9.776611 0.000000 25 C 2.088616 7.704304 5.338459 7.997325 0.000000 26 C 8.938952 3.035937 11.084368 1.399934 9.195425 27 C 7.884335 3.763276 9.710485 1.399827 7.702798 28 C 9.965311 4.416114 12.180644 2.421252 10.009192 29 C 9.027922 4.946913 10.939490 2.420815 8.652420 30 C 10.007009 5.211788 12.117222 2.794780 9.764401 31 C 11.236809 6.623740 13.388199 4.230548 10.841769 32 H 4.831089 4.224015 4.836645 5.693118 5.969595 33 H 3.243407 3.829502 6.113355 4.585552 3.882362 34 H 2.647157 4.489166 5.156183 5.921532 4.135070 35 H 6.336585 4.874083 5.750347 4.904305 6.507985 36 H 6.022259 5.793400 4.349347 6.405497 6.493225 37 H 6.910321 4.662606 5.961438 5.391944 7.551028 38 H 3.710288 5.646803 5.099109 5.568625 3.194230 39 H 4.615843 7.252677 3.371002 7.380106 4.214248 40 H 4.697735 8.506252 2.160709 9.964714 6.002128 41 H 5.603656 9.413101 2.143075 9.806598 5.336350 42 H 1.080393 6.910514 4.872168 8.184722 3.148067 43 H 7.604662 1.079786 9.805186 2.944077 8.506706 44 H 3.132449 8.545012 5.901564 8.591558 1.080254 45 H 9.156135 2.749295 11.340010 2.161333 9.637374 46 H 7.197710 4.021175 8.793302 2.144979 6.899093 47 H 10.864975 5.081475 13.177748 3.404591 10.970269 48 H 9.296479 5.885202 11.079640 3.404221 8.682704 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807079 6.140800 8.074824 7.519123 8.387941 33 H 5.726462 4.789554 6.796204 6.025036 6.925637 34 H 6.986972 6.324539 8.191590 7.632532 8.477405 35 H 6.201712 4.737518 7.149413 5.917408 7.029265 36 H 7.666875 6.402957 8.731539 7.639907 8.721933 37 H 6.497246 5.641502 7.608505 6.887991 7.781195 38 H 6.926336 5.151309 7.762791 6.223362 7.459307 39 H 8.772871 6.957410 9.651411 8.028823 9.322661 40 H 11.143017 10.193602 12.371241 11.519816 12.545815 41 H 11.188289 9.440396 12.115184 10.514607 11.810779 42 H 9.238839 8.418590 10.348194 9.620595 10.522998 43 H 2.934090 4.300172 4.263564 5.301785 5.288129 44 H 9.792624 8.147015 10.498716 8.976957 10.127226 45 H 1.084553 3.401273 2.132554 3.871249 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238693 3.322204 0.000000 34 H 9.841005 2.599023 1.779351 0.000000 35 H 8.278143 3.058740 4.261116 4.720132 0.000000 36 H 10.008267 2.496808 4.737949 4.537816 1.776506 37 H 9.099710 2.478569 4.893223 4.857086 1.774729 38 H 8.624277 4.034606 2.557303 3.475647 3.466687 39 H 10.472437 4.285707 4.507765 4.622785 3.501483 40 H 13.904328 4.514571 6.141126 4.681949 6.487695 41 H 12.955641 5.777860 6.575291 6.168816 5.545195 42 H 11.801544 4.751545 3.639207 2.544056 6.733988 43 H 6.629026 5.160644 4.661186 5.263389 5.932401 44 H 11.108831 6.907179 4.771608 5.186597 7.116738 45 H 4.584771 6.835434 5.986940 7.042404 6.638874 46 H 4.601056 5.573708 4.243945 5.789932 3.926996 47 H 2.673484 8.952197 7.713011 9.050986 8.152421 48 H 2.675298 8.048716 6.475289 8.136773 6.159106 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114190 4.662197 2.413474 0.000000 40 H 5.007813 6.207915 6.026121 4.947820 0.000000 41 H 4.500215 6.268649 4.752595 2.497633 4.296163 42 H 6.248678 7.041147 4.525514 5.267152 4.289686 43 H 6.833330 5.630711 6.634502 8.310797 9.344189 44 H 7.180128 8.307860 3.719397 4.592603 6.800059 45 H 7.953097 6.665764 7.481897 9.286309 11.196318 46 H 5.601817 5.076219 4.192867 5.928591 9.423369 47 H 9.703401 8.498875 8.809591 10.713115 13.283095 48 H 7.904842 7.330818 6.277417 7.993179 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055521 0.000000 43 H 10.456075 7.579683 0.000000 44 H 5.570303 4.163438 9.350214 0.000000 45 H 11.633145 9.333706 2.299851 10.316009 0.000000 46 H 8.415280 7.800448 4.763216 7.314380 4.292756 47 H 13.169180 11.201580 4.722869 11.469397 2.457478 48 H 10.449412 9.983018 6.317892 8.884055 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410728920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989019305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3177 636. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000001841 -0.000001224 2 9 0.000000087 -0.000001261 -0.000000450 3 9 -0.000000038 0.000000942 -0.000000241 4 8 -0.000000075 0.000000902 0.000000275 5 7 0.000000093 -0.000000508 0.000001368 6 7 0.000000057 -0.000000185 -0.000000769 7 7 -0.000000214 0.000000051 0.000002290 8 7 -0.000000091 -0.000000214 0.000002806 9 7 -0.000000024 0.000001213 0.000000305 10 6 -0.000000022 0.000000132 0.000000076 11 6 0.000000060 -0.000000250 -0.000000981 12 6 -0.000000017 -0.000000592 0.000000728 13 6 -0.000000012 0.000000288 -0.000000081 14 6 -0.000000036 0.000000602 -0.000001701 15 6 -0.000000107 -0.000000694 -0.000000904 16 6 0.000000025 -0.000000375 -0.000000308 17 6 -0.000000093 0.000001219 0.000000071 18 6 0.000000224 -0.000000734 -0.000000702 19 6 0.000000046 -0.000000186 -0.000000333 20 6 -0.000000088 0.000001449 0.000000006 21 6 0.000000297 -0.000001115 0.000002033 22 6 0.000000127 -0.000001677 -0.000001072 23 6 -0.000000093 0.000000728 -0.000000171 24 6 -0.000000052 -0.000000358 -0.000000560 25 6 0.000000102 0.000000260 0.000002722 26 6 -0.000000010 -0.000000837 -0.000000681 27 6 -0.000000006 0.000000495 -0.000000118 28 6 0.000000077 -0.000000433 -0.000000429 29 6 -0.000000133 0.000000909 0.000000049 30 6 0.000000006 0.000000464 -0.000000121 31 6 -0.000000156 0.000000807 0.000000215 32 1 0.000000075 -0.000000737 -0.000001301 33 1 0.000000004 -0.000000815 0.000000849 34 1 0.000000124 -0.000001387 0.000000416 35 1 -0.000000073 0.000001166 -0.000001474 36 1 -0.000000054 0.000000914 -0.000001754 37 1 -0.000000016 0.000000383 -0.000002402 38 1 -0.000000093 0.000000932 0.000000933 39 1 -0.000000129 0.000001772 0.000000202 40 1 0.000000049 -0.000000738 -0.000000504 41 1 -0.000000160 0.000002162 0.000000110 42 1 0.000000089 -0.000001589 0.000001790 43 1 0.000000181 -0.000002284 -0.000001018 44 1 -0.000000083 0.000000848 0.000003309 45 1 0.000000117 -0.000001531 -0.000001003 46 1 -0.000000038 0.000000907 -0.000000038 47 1 0.000000064 -0.000000824 -0.000000582 48 1 -0.000000111 0.000001618 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000073 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 19 114 DE= -4.37D-11 DEPred=-7.61D-12 R= 5.74D+00 Trust test= 5.74D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00081 0.00270 0.00347 0.00517 0.00621 Eigenvalues --- 0.00785 0.01037 0.01192 0.01509 0.01625 Eigenvalues --- 0.01798 0.01866 0.02033 0.02099 0.02107 Eigenvalues --- 0.02150 0.02162 0.02174 0.02199 0.02210 Eigenvalues --- 0.02214 0.02226 0.02246 0.02257 0.02275 Eigenvalues --- 0.02286 0.02305 0.02343 0.02433 0.02518 Eigenvalues --- 0.02540 0.02853 0.03248 0.03733 0.03870 Eigenvalues --- 0.04935 0.05142 0.05444 0.05595 0.05631 Eigenvalues --- 0.05709 0.05877 0.06199 0.06372 0.06981 Eigenvalues --- 0.07772 0.08298 0.08481 0.09479 0.12515 Eigenvalues --- 0.13714 0.14718 0.15310 0.15926 0.15998 Eigenvalues --- 0.16001 0.16006 0.16007 0.16014 0.16023 Eigenvalues --- 0.16035 0.16167 0.16198 0.16555 0.17304 Eigenvalues --- 0.17815 0.18953 0.21111 0.21911 0.22457 Eigenvalues --- 0.22749 0.22840 0.23470 0.23878 0.24123 Eigenvalues --- 0.24293 0.24639 0.24871 0.24996 0.25247 Eigenvalues --- 0.25335 0.25870 0.26269 0.27053 0.27897 Eigenvalues --- 0.28900 0.30087 0.30769 0.31574 0.31882 Eigenvalues --- 0.32658 0.33032 0.34062 0.34511 0.34610 Eigenvalues --- 0.34704 0.34830 0.34894 0.34956 0.35237 Eigenvalues --- 0.35461 0.35492 0.35506 0.35617 0.35700 Eigenvalues --- 0.35836 0.35966 0.36066 0.36175 0.36587 Eigenvalues --- 0.37614 0.41132 0.41434 0.42553 0.42696 Eigenvalues --- 0.43538 0.43762 0.44567 0.45897 0.46637 Eigenvalues --- 0.46687 0.47115 0.47470 0.47818 0.47867 Eigenvalues --- 0.48044 0.49680 0.50790 0.51919 0.52579 Eigenvalues --- 0.53423 0.54765 0.55652 0.56708 0.61379 Eigenvalues --- 0.63363 0.66201 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.94525321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50337 0.49663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00308 D80 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D81 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D83 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12287 -0.00000 -0.00000 0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93242 -0.00000 -0.00000 0.00000 -0.00000 -2.93243 D90 0.21099 -0.00000 -0.00000 0.00000 -0.00000 0.21098 D91 0.22469 -0.00000 -0.00000 0.00000 -0.00000 0.22469 D92 -2.91509 -0.00000 -0.00000 0.00000 -0.00000 -2.91509 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02598 -0.00000 -0.00000 0.00000 -0.00000 0.02598 D103 0.00996 0.00000 -0.00000 0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 -0.00000 0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00815 0.00000 0.00000 0.00000 0.00000 -0.00815 D108 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.076038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716874 2.594888 2 9 0 -3.549014 -0.961883 1.776658 3 9 0 -6.994110 -0.947352 -1.385872 4 8 0 -0.814749 0.224937 -1.275974 5 7 0 -2.101903 2.015402 0.698698 6 7 0 1.550927 -1.060919 0.252288 7 7 0 -1.836206 2.723541 -0.423170 8 7 0 -3.642096 3.569131 0.631629 9 7 0 8.616248 1.014748 -1.665550 10 6 0 -1.510494 -0.227556 -0.142387 11 6 0 -0.881038 -1.589885 0.279211 12 6 0 -1.350828 0.812434 0.994249 13 6 0 -2.997671 -0.432029 -0.467447 14 6 0 -0.814497 -2.562919 -0.902302 15 6 0 0.484312 -1.420836 0.894327 16 6 0 -3.942819 -0.785178 0.493550 17 6 0 -3.470372 -0.263531 -1.768789 18 6 0 2.651574 -0.990973 1.079622 19 6 0 -5.287141 -0.963903 0.218979 20 6 0 -4.810637 -0.433407 -2.097505 21 6 0 -3.185544 2.525983 1.302965 22 6 0 2.407046 -1.309683 2.386691 23 6 0 -5.697942 -0.780524 -1.092150 24 6 0 3.945297 -0.575427 0.504095 25 6 0 -2.786465 3.642800 -0.416271 26 6 0 5.143783 -0.717312 1.213541 27 6 0 3.978011 -0.023432 -0.781885 28 6 0 6.346641 -0.308145 0.660837 29 6 0 5.176114 0.387151 -1.344926 30 6 0 6.366443 0.247973 -0.623229 31 6 0 7.610792 0.671970 -1.200511 32 1 0 -1.537711 -2.008210 1.047564 33 1 0 -0.294331 1.072313 1.085261 34 1 0 -1.710216 0.424346 1.946363 35 1 0 -0.148926 -2.172571 -1.672758 36 1 0 -1.807665 -2.710407 -1.333212 37 1 0 -0.435143 -3.531218 -0.567398 38 1 0 -0.997095 1.175222 -1.371433 39 1 0 -2.754328 0.001194 -2.537042 40 1 0 -5.985200 -1.234266 1.000758 41 1 0 -5.166146 -0.300250 -3.111878 42 1 0 -3.593488 2.113615 2.214438 43 1 0 3.090651 -1.315300 3.222507 44 1 0 -2.856915 4.391247 -1.192037 45 1 0 5.146221 -1.162828 2.202360 46 1 0 3.049911 0.079626 -1.331695 47 1 0 7.271332 -0.422466 1.214959 48 1 0 5.194731 0.816467 -2.340244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066720 3.481430 6.087449 2.960044 0.000000 6 N 2.560455 5.323806 8.701387 3.096036 4.796478 7 N 5.960377 4.621180 6.403610 2.830843 1.353013 8 N 7.148885 4.674382 5.975360 4.776659 2.188781 9 N 9.351763 12.796463 15.735671 9.472026 11.021332 10 C 3.851075 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368281 2.390936 3.829436 12 C 3.658197 2.931277 6.372476 2.405504 1.448654 13 C 5.009059 2.370808 4.132866 2.418775 2.855208 14 C 3.924391 4.149425 6.405585 2.812787 5.018131 15 C 1.746808 4.154138 7.832642 3.017671 4.305173 16 C 5.227562 1.353762 3.587325 3.733146 3.357724 17 C 6.243754 3.614425 3.609843 2.744777 3.626946 18 C 2.535818 6.239712 9.955892 4.363791 5.637282 19 C 6.533469 2.333978 2.342982 4.863179 4.387725 20 C 7.389967 4.108542 2.353320 4.132245 4.599201 21 C 5.931034 3.538602 5.813697 4.191230 1.341681 22 C 1.716823 5.997312 10.136333 5.113720 5.851165 23 C 7.488394 3.588989 1.339461 4.989020 4.894470 24 C 3.983695 7.611403 11.107697 5.144635 6.581709 25 C 7.093358 5.156891 6.301896 4.038383 2.088110 26 C 4.710919 8.714450 12.415245 6.526072 7.760977 27 C 4.967479 8.005182 11.027506 4.824558 6.581362 28 C 6.084589 9.979801 13.511967 7.437804 8.762318 29 C 6.286460 9.364402 12.243240 5.993455 7.732860 30 C 6.762840 10.273242 13.435580 7.210834 8.751239 31 C 8.194581 11.665088 14.695568 8.437729 9.987404 32 H 2.779035 2.381536 6.067892 3.302794 4.077925 33 H 3.339743 3.899865 7.421091 2.562092 2.075130 34 H 3.327036 2.309028 6.395693 3.350386 2.059502 35 H 4.385498 4.992478 6.959886 2.519684 5.193943 36 H 4.792731 3.970003 5.478170 3.099258 5.152524 37 H 3.834294 4.668219 7.096922 3.841208 5.928413 38 H 5.211156 4.581483 6.361582 0.972319 2.492378 39 H 6.448612 4.490774 4.494517 2.324290 3.866873 40 H 6.940278 2.571228 2.606957 5.834925 5.072631 41 H 8.342750 5.191402 2.596015 4.751949 5.410390 42 H 5.805418 3.106818 5.822025 4.844737 2.128836 43 H 2.454234 6.804450 11.093915 6.153114 6.665269 44 H 8.042143 6.160207 6.756818 4.640649 3.128827 45 H 4.446119 8.707968 12.661338 7.039735 8.055895 46 H 4.891287 7.368339 10.096533 3.867793 5.866082 47 H 6.788082 10.848335 14.510089 8.485788 9.698828 48 H 7.106963 9.826723 12.352722 6.131592 7.994590 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967693 2.255850 0.000000 9 N 7.609550 10.663831 12.730629 0.000000 10 C 3.197274 2.982264 4.422404 10.315729 0.000000 11 C 2.488973 4.473403 5.862003 10.038160 1.558814 12 C 3.532725 2.428374 3.602885 10.317853 1.548875 13 C 4.647932 3.362824 4.199110 11.764852 1.535959 14 C 3.030563 5.405563 6.924615 10.115394 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505951 4.193961 4.366865 12.869795 2.575183 17 C 5.471200 3.661119 4.525571 12.154466 2.547077 18 C 1.378694 6.016326 7.784955 6.865582 4.404421 19 C 6.838838 5.091026 4.839922 14.169359 3.864693 20 C 6.810639 4.649404 4.983369 13.511661 3.841329 21 C 6.033568 2.199837 1.321850 12.262880 3.532252 22 C 2.313114 6.493643 7.967131 7.770317 4.786894 23 C 7.377821 5.257281 5.110520 14.437723 4.329266 24 C 2.456036 6.720773 8.646511 5.390158 5.504962 25 C 6.433111 1.322148 1.354853 11.768145 4.084454 26 C 3.735061 7.952266 9.793053 4.831895 6.808657 27 C 2.834895 6.440471 8.542281 4.834452 5.529405 28 C 4.871596 8.793474 10.714896 3.509022 7.898496 29 C 4.217816 7.448556 9.580845 3.511581 6.821634 30 C 5.066450 8.570409 10.619586 2.595381 7.905914 31 C 6.468036 9.698401 11.763408 1.159612 9.226409 32 H 3.327088 4.964033 5.975631 10.936277 2.141834 33 H 2.941004 2.716486 4.200882 9.325701 2.162367 34 H 3.963705 3.304068 3.917954 10.955836 2.197212 35 H 2.798406 5.327317 7.104898 9.326700 2.824711 36 H 4.063836 5.509699 6.830690 11.074529 2.769643 37 H 3.273949 6.411380 7.882713 10.188201 3.500171 38 H 3.758885 2.000151 4.091343 9.619180 1.934404 39 H 5.238671 3.566872 4.853739 11.448878 2.708104 40 H 7.575188 5.908127 5.357146 15.012313 4.726864 41 H 7.550848 5.240321 5.595417 13.920326 4.710303 42 H 6.355526 3.227542 2.150854 12.858440 3.921042 43 H 3.355244 7.340104 8.712072 7.736565 5.803123 44 H 7.158300 2.101011 2.148986 11.969062 4.924221 45 H 4.091369 8.411395 10.104115 5.634151 7.119299 46 H 2.461056 5.629374 7.798349 5.654204 4.722935 47 H 5.835871 9.773847 11.635121 3.488798 8.888242 48 H 4.850062 7.533006 9.721044 3.493037 7.133064 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859426 4.490454 17 C 3.557832 3.644797 1.394750 3.618239 4.906227 18 C 3.671335 4.390762 5.883861 4.291001 2.217238 19 C 4.450756 4.387593 2.448620 4.880437 5.828769 20 C 4.735818 4.804304 2.438019 4.683211 6.161376 21 C 4.826923 2.529375 3.452461 6.031748 5.404832 22 C 3.915543 4.534742 6.174734 4.771416 2.436475 23 C 5.073289 5.078186 2.793414 5.202020 6.525055 24 C 4.936922 5.496849 7.012080 5.346374 3.584050 25 C 5.612071 3.472980 4.080619 6.529611 6.168959 26 C 6.158963 6.675941 8.318076 6.586665 4.723083 27 C 5.214409 5.678896 6.994710 5.425093 4.119268 28 C 7.350363 7.785750 9.412999 7.668722 5.971558 29 C 6.575377 6.946480 8.261464 6.692252 5.504188 30 C 7.531142 7.905133 9.390064 7.716533 6.299791 31 C 8.911607 9.227532 10.690916 9.029890 7.717182 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618881 34 H 2.743002 1.089171 2.866600 4.223855 3.054084 35 H 2.164646 4.179444 3.549312 1.090393 2.748822 36 H 2.171201 4.246903 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419338 2.720800 3.771885 3.750700 39 H 3.737918 3.885607 2.128409 3.606937 4.928007 40 H 5.167162 5.066204 3.424111 5.667727 6.473076 41 H 5.614694 5.714455 3.422377 5.379474 7.016628 42 H 4.981807 2.865564 3.745371 6.269516 5.555492 43 H 4.951031 5.405472 7.173814 5.815564 3.496365 44 H 6.468585 4.456013 4.879429 7.253677 7.021184 45 H 6.341035 6.897306 8.601448 6.865081 4.848806 46 H 4.564498 5.031256 6.130414 4.701177 3.713336 47 H 8.288524 8.712941 10.405913 8.628150 6.867547 48 H 7.040386 7.345965 8.495973 7.042637 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791233 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390403 8.129552 2.423753 0.000000 21 C 3.491763 4.159109 6.818417 4.215571 4.791879 22 C 6.646794 7.273684 1.367406 8.001190 8.542296 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890911 7.762437 1.475678 9.245004 9.135364 25 C 4.666039 4.190042 7.299440 5.280022 4.851729 26 C 9.115335 9.127096 2.510762 10.481132 10.494480 27 C 8.058943 7.517316 2.482092 9.366390 8.896026 28 C 10.301871 10.113299 3.780893 11.660623 11.493868 29 C 9.375996 8.681289 3.761776 10.665404 10.048626 30 C 10.420916 9.916495 4.270239 11.746658 11.294463 31 C 11.767713 11.135093 5.705981 13.078520 12.502734 32 H 2.754502 3.835482 4.311138 3.979366 4.804529 33 H 4.136649 4.474072 3.596602 5.461206 5.726623 34 H 2.925429 4.168175 4.666860 4.207788 5.167322 35 H 4.583817 3.832188 4.100558 5.607210 4.993661 36 H 3.406237 2.990238 5.353787 4.191220 3.845350 37 H 4.579316 4.618845 4.323580 5.545392 5.575178 38 H 3.999828 2.888772 4.900292 5.050718 4.202139 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864851 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389172 4.640267 7.065910 4.039979 5.153797 43 H 7.562932 8.310613 2.211319 8.906855 9.566118 44 H 5.551195 4.730320 8.029457 6.047693 5.283387 45 H 9.255987 9.530185 2.741046 10.622072 10.870139 46 H 7.278578 6.543921 2.668203 8.544003 7.914410 47 H 11.243184 11.149539 4.656574 12.609535 12.527830 48 H 9.700025 8.750827 4.629251 10.935674 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867594 0.000000 23 C 4.793923 8.835902 0.000000 24 C 7.817021 2.539589 9.776610 0.000000 25 C 2.088616 7.704300 5.338474 7.997320 0.000000 26 C 8.938940 3.035937 11.084368 1.399933 9.195417 27 C 7.884329 3.763276 9.710485 1.399827 7.702796 28 C 9.965298 4.416114 12.180644 2.421252 10.009184 29 C 9.027915 4.946913 10.939490 2.420815 8.652417 30 C 10.006998 5.211788 12.117222 2.794780 9.764395 31 C 11.236798 6.623741 13.388199 4.230548 10.841762 32 H 4.831095 4.224016 4.836642 5.693119 5.969598 33 H 3.243403 3.829499 6.113357 4.585547 3.882362 34 H 2.647156 4.489163 5.156184 5.921528 4.135070 35 H 6.336591 4.874084 5.750346 4.904307 6.507989 36 H 6.022271 5.793400 4.349346 6.405498 6.493232 37 H 6.910328 4.662606 5.961437 5.391943 7.551032 38 H 3.710292 5.646806 5.099108 5.568628 3.194232 39 H 4.615860 7.252677 3.371002 7.380107 4.214261 40 H 4.697752 8.506249 2.160709 9.964713 6.002137 41 H 5.603679 9.413100 2.143075 9.806599 5.336368 42 H 1.080393 6.910502 4.872195 8.184711 3.148067 43 H 7.604651 1.079786 9.805183 2.944077 8.506701 44 H 3.132450 8.545009 5.901578 8.591554 1.080254 45 H 9.156120 2.749295 11.340009 2.161333 9.637364 46 H 7.197708 4.021175 8.793303 2.144979 6.899094 47 H 10.864960 5.081476 13.177748 3.404591 10.970259 48 H 9.296473 5.885203 11.079641 3.404221 8.682702 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807079 6.140800 8.074824 7.519123 8.387941 33 H 5.726456 4.789551 6.796199 6.025033 6.925633 34 H 6.986967 6.324537 8.191585 7.632529 8.477401 35 H 6.201715 4.737517 7.149416 5.917407 7.029266 36 H 7.666877 6.402956 8.731540 7.639906 8.721933 37 H 6.497248 5.641499 7.608506 6.887988 7.781194 38 H 6.926338 5.151312 7.762793 6.223365 7.459309 39 H 8.772872 6.957412 9.651413 8.028825 9.322663 40 H 11.143015 10.193602 12.371239 11.519816 12.545814 41 H 11.188290 9.440398 12.115185 10.514608 11.810780 42 H 9.238823 8.418582 10.348177 9.620586 10.522984 43 H 2.934090 4.300173 4.263565 5.301786 5.288130 44 H 9.792617 8.147014 10.498709 8.976955 10.127221 45 H 1.084553 3.401273 2.132554 3.871249 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238689 3.322204 0.000000 34 H 9.841002 2.599024 1.779351 0.000000 35 H 8.278143 3.058740 4.261114 4.720132 0.000000 36 H 10.008267 2.496807 4.737949 4.537817 1.776506 37 H 9.099709 2.478570 4.893221 4.857086 1.774729 38 H 8.624279 4.034606 2.557306 3.475648 3.466685 39 H 10.472439 4.285704 4.507767 4.622786 3.501480 40 H 13.904327 4.514569 6.141127 4.681950 6.487696 41 H 12.955643 5.777856 6.575294 6.168817 5.545192 42 H 11.801530 4.751553 3.639201 2.544054 6.733996 43 H 6.629027 5.160644 4.661183 5.263386 5.932402 44 H 11.108825 6.907181 4.771608 5.186596 7.116741 45 H 4.584771 6.835435 5.986933 7.042398 6.638878 46 H 4.601056 5.573707 4.243944 5.789932 3.926993 47 H 2.673484 8.952198 7.713005 9.050980 8.152424 48 H 2.675298 8.048715 6.475287 8.136771 6.159104 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807581 0.000000 39 H 3.114186 4.662194 2.413474 0.000000 40 H 5.007814 6.207916 6.026119 4.947820 0.000000 41 H 4.500211 6.268646 4.752594 2.497633 4.296163 42 H 6.248693 7.041157 4.525518 5.267170 4.289710 43 H 6.833330 5.630710 6.634505 8.310797 9.344186 44 H 7.180135 8.307864 3.719399 4.592616 6.800067 45 H 7.953100 6.665767 7.481898 9.286310 11.196315 46 H 5.601815 5.076214 4.192871 5.928593 9.423369 47 H 9.703403 8.498876 8.809593 10.713117 13.283092 48 H 7.904840 7.330814 6.277420 7.993181 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055547 0.000000 43 H 10.456073 7.579669 0.000000 44 H 5.570321 4.163439 9.350210 0.000000 45 H 11.633146 9.333688 2.299850 10.316001 0.000000 46 H 8.415281 7.800444 4.763217 7.314382 4.292756 47 H 13.169181 11.201562 4.722869 11.469388 2.457478 48 H 10.449414 9.983011 6.317893 8.884055 4.955321 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629032 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406881166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985171972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3039 1915. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000081 -0.000001794 -0.000001240 2 9 0.000000090 -0.000001288 -0.000000469 3 9 -0.000000099 0.000000946 -0.000000235 4 8 -0.000000011 0.000000881 0.000000203 5 7 0.000000051 -0.000000477 0.000001756 6 7 0.000000087 -0.000000243 -0.000000766 7 7 0.000000241 0.000000478 0.000002041 8 7 0.000000038 -0.000000608 0.000002736 9 7 -0.000000189 0.000001168 0.000000389 10 6 -0.000000057 0.000000063 0.000000061 11 6 -0.000000006 -0.000000170 -0.000001017 12 6 0.000000054 -0.000000764 0.000000649 13 6 -0.000000013 0.000000323 -0.000000225 14 6 -0.000000032 0.000000577 -0.000001772 15 6 0.000000130 -0.000000645 -0.000000837 16 6 -0.000000015 -0.000000411 -0.000000120 17 6 -0.000000067 0.000001232 0.000000073 18 6 -0.000000142 -0.000000736 -0.000000865 19 6 0.000000054 -0.000000190 -0.000000326 20 6 -0.000000187 0.000001446 0.000000030 21 6 -0.000000094 -0.000000982 0.000001901 22 6 0.000000186 -0.000001742 -0.000000869 23 6 0.000000024 0.000000777 -0.000000271 24 6 0.000000100 -0.000000358 -0.000000510 25 6 -0.000000198 0.000000192 0.000002863 26 6 0.000000147 -0.000000871 -0.000000713 27 6 -0.000000073 0.000000607 -0.000000220 28 6 -0.000000067 -0.000000577 -0.000000351 29 6 -0.000000125 0.000000957 0.000000103 30 6 -0.000000092 0.000000463 -0.000000101 31 6 0.000000167 0.000000891 0.000000053 32 1 0.000000075 -0.000000789 -0.000001234 33 1 0.000000087 -0.000000790 0.000000827 34 1 0.000000081 -0.000001391 0.000000479 35 1 -0.000000082 0.000001160 -0.000001438 36 1 -0.000000052 0.000000926 -0.000001745 37 1 -0.000000033 0.000000391 -0.000002393 38 1 -0.000000092 0.000000958 0.000000975 39 1 -0.000000096 0.000001791 0.000000233 40 1 0.000000055 -0.000000747 -0.000000489 41 1 -0.000000157 0.000002179 0.000000123 42 1 0.000000084 -0.000001541 0.000001712 43 1 0.000000180 -0.000002274 -0.000001027 44 1 -0.000000060 0.000000802 0.000003322 45 1 0.000000115 -0.000001590 -0.000001024 46 1 -0.000000063 0.000000955 -0.000000023 47 1 0.000000098 -0.000000878 -0.000000601 48 1 -0.000000123 0.000001692 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000082 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 19 115 DE= 7.28D-12 DEPred=-1.08D-11 R=-6.76D-01 Trust test=-6.76D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00290 0.00366 0.00498 0.00637 Eigenvalues --- 0.00797 0.01030 0.01230 0.01512 0.01627 Eigenvalues --- 0.01785 0.01866 0.02035 0.02099 0.02107 Eigenvalues --- 0.02150 0.02160 0.02174 0.02200 0.02210 Eigenvalues --- 0.02216 0.02225 0.02247 0.02256 0.02274 Eigenvalues --- 0.02286 0.02305 0.02350 0.02450 0.02498 Eigenvalues --- 0.02544 0.02862 0.03271 0.03746 0.03872 Eigenvalues --- 0.04893 0.05105 0.05524 0.05614 0.05635 Eigenvalues --- 0.05710 0.05869 0.06363 0.06378 0.06933 Eigenvalues --- 0.07768 0.08226 0.08407 0.09504 0.12590 Eigenvalues --- 0.13482 0.14518 0.15315 0.15934 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16023 Eigenvalues --- 0.16034 0.16174 0.16201 0.16529 0.17316 Eigenvalues --- 0.17957 0.19099 0.21118 0.21884 0.22476 Eigenvalues --- 0.22735 0.22842 0.23480 0.23878 0.24141 Eigenvalues --- 0.24348 0.24603 0.24831 0.24991 0.25261 Eigenvalues --- 0.25355 0.25870 0.26302 0.26975 0.27908 Eigenvalues --- 0.28683 0.30093 0.30579 0.31369 0.31896 Eigenvalues --- 0.32630 0.33020 0.34010 0.34511 0.34609 Eigenvalues --- 0.34741 0.34829 0.34902 0.34960 0.35241 Eigenvalues --- 0.35450 0.35471 0.35505 0.35616 0.35697 Eigenvalues --- 0.35842 0.35933 0.36081 0.36120 0.36601 Eigenvalues --- 0.37385 0.41059 0.41512 0.42548 0.42639 Eigenvalues --- 0.43405 0.43812 0.44597 0.45837 0.46646 Eigenvalues --- 0.46664 0.47155 0.47535 0.47830 0.47863 Eigenvalues --- 0.48086 0.49718 0.50750 0.51870 0.52699 Eigenvalues --- 0.53354 0.54474 0.55916 0.57701 0.61790 Eigenvalues --- 0.63355 0.67041 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.17161236D-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= 1.67668262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 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-0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.732206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716851 2.594902 2 9 0 -3.549017 -0.961886 1.776659 3 9 0 -6.994103 -0.947349 -1.385881 4 8 0 -0.814743 0.224942 -1.275961 5 7 0 -2.101912 2.015406 0.698700 6 7 0 1.550931 -1.060916 0.252294 7 7 0 -1.836200 2.723550 -0.423162 8 7 0 -3.642139 3.569099 0.631587 9 7 0 8.616253 1.014733 -1.665562 10 6 0 -1.510492 -0.227551 -0.142376 11 6 0 -0.881035 -1.589878 0.279226 12 6 0 -1.350834 0.812441 0.994259 13 6 0 -2.997668 -0.432027 -0.467443 14 6 0 -0.814493 -2.562917 -0.902283 15 6 0 0.484316 -1.420826 0.894339 16 6 0 -3.942818 -0.785180 0.493551 17 6 0 -3.470364 -0.263524 -1.768785 18 6 0 2.651580 -0.990966 1.079625 19 6 0 -5.287138 -0.963904 0.218974 20 6 0 -4.810628 -0.433399 -2.097506 21 6 0 -3.185583 2.525961 1.302935 22 6 0 2.407054 -1.309666 2.386697 23 6 0 -5.697936 -0.780521 -1.092155 24 6 0 3.945302 -0.575426 0.504094 25 6 0 -2.786481 3.642786 -0.416289 26 6 0 5.143795 -0.717357 1.213519 27 6 0 3.978009 -0.023392 -0.781871 28 6 0 6.346653 -0.308195 0.660812 29 6 0 5.176112 0.387187 -1.344914 30 6 0 6.366447 0.247964 -0.623237 31 6 0 7.610796 0.671957 -1.200521 32 1 0 -1.537707 -2.008200 1.047582 33 1 0 -0.294338 1.072324 1.085274 34 1 0 -1.710224 0.424354 1.946373 35 1 0 -0.148922 -2.172573 -1.672740 36 1 0 -1.807661 -2.710407 -1.333192 37 1 0 -0.435141 -3.531215 -0.567374 38 1 0 -0.997089 1.175227 -1.371420 39 1 0 -2.754318 0.001205 -2.537035 40 1 0 -5.985200 -1.234271 1.000750 41 1 0 -5.166134 -0.300239 -3.111880 42 1 0 -3.593542 2.113585 2.214398 43 1 0 3.090663 -1.315275 3.222511 44 1 0 -2.856926 4.391232 -1.192057 45 1 0 5.146236 -1.162908 2.202323 46 1 0 3.049904 0.079699 -1.331665 47 1 0 7.271350 -0.422551 1.214917 48 1 0 5.194723 0.816535 -2.340218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443029 0.000000 3 F 8.743280 4.676589 0.000000 4 O 4.605393 4.266533 6.290535 0.000000 5 N 5.066718 3.481433 6.087440 2.960042 0.000000 6 N 2.560455 5.323811 8.701386 3.096031 4.796488 7 N 5.960370 4.621189 6.403615 2.830845 1.353013 8 N 7.148891 4.674365 5.975294 4.776641 2.188782 9 N 9.351761 12.796472 15.735666 9.472024 11.021349 10 C 3.851073 2.894396 5.668721 1.404932 2.467396 11 C 2.836572 3.123269 6.368283 2.390936 3.829435 12 C 3.658195 2.931278 6.372473 2.405504 1.448653 13 C 5.009063 2.370808 4.132866 2.418774 2.855204 14 C 3.924393 4.149415 6.405583 2.812791 5.018130 15 C 1.746808 4.154141 7.832645 3.017667 4.305176 16 C 5.227569 1.353762 3.587325 3.733146 3.357723 17 C 6.243757 3.614425 3.609843 2.744777 3.626936 18 C 2.535818 6.239719 9.955893 4.363784 5.637292 19 C 6.533478 2.333978 2.342982 4.863179 4.387721 20 C 7.389973 4.108542 2.353320 4.132245 4.599191 21 C 5.931042 3.538584 5.813642 4.191214 1.341682 22 C 1.716823 5.997323 10.136339 5.113713 5.851172 23 C 7.488402 3.588989 1.339461 4.989019 4.894462 24 C 3.983694 7.611411 11.107695 5.144629 6.581723 25 C 7.093355 5.156888 6.301868 4.038372 2.088110 26 C 4.710918 8.714464 12.415246 6.526071 7.761011 27 C 4.967477 8.005183 11.027500 4.824548 6.581354 28 C 6.084588 9.979815 13.511966 7.437803 8.762351 29 C 6.286458 9.364405 12.243234 5.993448 7.732857 30 C 6.762838 10.273250 13.435576 7.210830 8.751255 31 C 8.194578 11.665096 14.695564 8.437726 9.987422 32 H 2.779037 2.381532 6.067900 3.302795 4.077923 33 H 3.339738 3.899866 7.421087 2.562091 2.075130 34 H 3.327040 2.309031 6.395691 3.350386 2.059503 35 H 4.385497 4.992470 6.959882 2.519689 5.193945 36 H 4.792733 3.969990 5.478168 3.099264 5.152521 37 H 3.834297 4.668208 7.096922 3.841212 5.928412 38 H 5.211147 4.581483 6.361581 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324289 3.866862 40 H 6.940290 2.571229 2.606956 5.834925 5.072629 41 H 8.342756 5.191403 2.596015 4.751949 5.410378 42 H 5.805433 3.106786 5.821953 4.844719 2.128836 43 H 2.454235 6.804463 11.093924 6.153106 6.665275 44 H 8.042137 6.160206 6.756793 4.640638 3.128827 45 H 4.446118 8.707986 12.661339 7.039734 8.055942 46 H 4.891285 7.368333 10.096526 3.867776 5.866050 47 H 6.788082 10.848353 14.510089 8.485789 9.698873 48 H 7.106961 9.826721 12.352713 6.131583 7.994573 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967703 2.255851 0.000000 9 N 7.609551 10.663835 12.730666 0.000000 10 C 3.197276 2.982268 4.422385 10.315732 0.000000 11 C 2.488972 4.473405 5.861988 10.038160 1.558814 12 C 3.532736 2.428374 3.602884 10.317868 1.548875 13 C 4.647932 3.362831 4.199073 11.764852 1.535959 14 C 3.030559 5.405569 6.924591 10.115392 2.552608 15 C 1.295926 4.929143 6.480434 8.866422 2.545180 16 C 5.505953 4.193971 4.366830 12.869799 2.575182 17 C 5.471197 3.661121 4.525516 12.154460 2.547077 18 C 1.378694 6.016325 7.784975 6.865581 4.404422 19 C 6.838838 5.091035 4.839875 14.169360 3.864692 20 C 6.810637 4.649407 4.983303 13.511654 3.841329 21 C 6.033581 2.199837 1.321850 12.262916 3.532235 22 C 2.313115 6.493639 7.967151 7.770314 4.786894 23 C 7.377820 5.257287 5.110458 14.437719 4.329265 24 C 2.456036 6.720774 8.646537 5.390157 5.504964 25 C 6.433115 1.322148 1.354853 11.768164 4.084445 26 C 3.735058 7.952288 9.793109 4.831895 6.808663 27 C 2.834901 6.440449 8.542278 4.834451 5.529401 28 C 4.871594 8.793495 10.714954 3.509022 7.898502 29 C 4.217821 7.448539 9.580849 3.511581 6.821632 30 C 5.066451 8.570413 10.619620 2.595380 7.905917 31 C 6.468036 9.698405 11.763444 1.159612 9.226413 32 H 3.327087 4.964035 5.975613 10.936277 2.141834 33 H 2.941019 2.716479 4.200891 9.325720 2.162367 34 H 3.963718 3.304068 3.917955 10.955854 2.197213 35 H 2.798399 5.327324 7.104878 9.326696 2.824712 36 H 4.063832 5.509706 6.830656 11.074526 2.769643 37 H 3.273944 6.411384 7.882690 10.188198 3.500171 38 H 3.758881 2.000152 4.091327 9.619179 1.934404 39 H 5.238667 3.566871 4.853685 11.448868 2.708104 40 H 7.575191 5.908136 5.357105 15.012317 4.726863 41 H 7.550845 5.240321 5.595345 13.920315 4.710303 42 H 6.355542 3.227542 2.150854 12.858486 3.921020 43 H 3.355244 7.340096 8.712096 7.736558 5.803123 44 H 7.158301 2.101010 2.148986 11.969075 4.924213 45 H 4.091361 8.411429 10.104189 5.634152 7.119307 46 H 2.461067 5.629328 7.798315 5.654204 4.722925 47 H 5.835867 9.773879 11.635196 3.488798 8.888251 48 H 4.850069 7.532974 9.721028 3.493037 7.133060 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908654 3.081563 0.000000 15 C 1.507025 2.892273 3.867348 2.493818 0.000000 16 C 3.173010 3.085690 1.393390 3.859420 4.490456 17 C 3.557836 3.644794 1.394750 3.618243 4.906228 18 C 3.671334 4.390773 5.883861 4.290997 2.217237 19 C 4.450755 4.387592 2.448620 4.880432 5.828772 20 C 4.735822 4.804301 2.438019 4.683214 6.161378 21 C 4.826909 2.529374 3.452425 6.031727 5.404834 22 C 3.915544 4.534749 6.174738 4.771415 2.436475 23 C 5.073291 5.078183 2.793414 5.202018 6.525058 24 C 4.936922 5.496862 7.012080 5.346369 3.584050 25 C 5.612062 3.472979 4.080603 6.529600 6.168957 26 C 6.158958 6.675969 8.318080 6.586646 4.723080 27 C 5.214414 5.678893 6.994706 5.425105 4.119271 28 C 7.350360 7.785777 9.413003 7.668706 5.971556 29 C 6.575381 6.946481 8.261461 6.692263 5.504190 30 C 7.531142 7.905148 9.390064 7.716530 6.299791 31 C 8.911607 9.227547 10.690916 9.029887 7.717183 32 H 1.093884 2.827328 2.628899 2.152376 2.111177 33 H 2.842754 1.091791 3.461501 4.175635 2.618885 34 H 2.743003 1.089171 2.866601 4.223857 3.054091 35 H 2.164646 4.179449 3.549309 1.090393 2.748820 36 H 2.171201 4.246902 2.712315 1.092620 3.446458 37 H 2.164334 4.705799 4.022623 1.092554 2.726857 38 H 3.222407 2.419336 2.720800 3.771889 3.750695 39 H 3.737922 3.885603 2.128408 3.606945 4.928007 40 H 5.167162 5.066204 3.424111 5.667720 6.473080 41 H 5.614699 5.714451 3.422377 5.379480 7.016630 42 H 4.981790 2.865563 3.745327 6.269488 5.555497 43 H 4.951032 5.405477 7.173817 5.815564 3.496365 44 H 6.468578 4.456011 4.879415 7.253667 7.021179 45 H 6.341025 6.897343 8.601453 6.865049 4.848798 46 H 4.564508 5.031235 6.130405 4.701207 3.713342 47 H 8.288519 8.712976 10.405918 8.628126 6.867543 48 H 7.040394 7.345957 8.495967 7.042658 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791230 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755072 1.390404 8.129550 2.423753 0.000000 21 C 3.491728 4.159062 6.818439 4.215527 4.791825 22 C 6.646802 7.273685 1.367406 8.001198 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890915 7.762433 1.475678 9.245007 9.135360 25 C 4.666027 4.190013 7.299447 5.280004 4.851696 26 C 9.115344 9.127093 2.510762 10.481139 10.494477 27 C 8.058941 7.517309 2.482092 9.366387 8.896019 28 C 10.301879 10.113296 3.780893 11.660629 11.493864 29 C 9.375995 8.681281 3.761776 10.665402 10.048618 30 C 10.420919 9.916489 4.270238 11.746659 11.294456 31 C 11.767716 11.135087 5.705981 13.078522 12.502727 32 H 2.754504 3.835490 4.311138 3.979370 4.804539 33 H 4.136649 4.474068 3.596614 5.461204 5.726619 34 H 2.925430 4.168173 4.666874 4.207788 5.167321 35 H 4.583811 3.832189 4.100551 5.607203 4.993662 36 H 3.406227 2.990243 5.353783 4.191211 3.845354 37 H 4.579309 4.618850 4.323576 5.545386 5.575182 38 H 3.999829 2.888770 4.900285 5.050719 4.202138 39 H 3.348938 1.083057 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640566 1.082387 3.408843 41 H 3.838073 2.163536 8.897329 3.398483 1.083084 42 H 3.389122 4.640212 7.065939 4.039916 5.153731 43 H 7.562942 8.310614 2.211318 8.906865 9.566122 44 H 5.551187 4.730293 8.029460 6.047679 5.283356 45 H 9.255998 9.530183 2.741044 10.622080 10.870136 46 H 7.278571 6.543911 2.668203 8.543995 7.914401 47 H 11.243195 11.149538 4.656573 12.609543 12.527827 48 H 9.700021 8.750817 4.629251 10.935669 10.086045 21 22 23 24 25 21 C 0.000000 22 C 6.867617 0.000000 23 C 4.793870 8.835908 0.000000 24 C 7.817050 2.539588 9.776610 0.000000 25 C 2.088615 7.704305 5.338446 7.997332 0.000000 26 C 8.938995 3.035939 11.084369 1.399933 9.195455 27 C 7.884330 3.763272 9.710480 1.399827 7.702781 28 C 9.965354 4.416114 12.180644 2.421252 10.009222 29 C 9.027923 4.946909 10.939485 2.420815 8.652407 30 C 10.007032 5.211785 12.117219 2.794779 9.764412 31 C 11.236834 6.623737 13.388196 4.230547 10.841781 32 H 4.831078 4.224017 4.836649 5.693119 5.969590 33 H 3.243413 3.829504 6.113354 4.585564 3.882363 34 H 2.647158 4.489175 5.156183 5.921545 4.135070 35 H 6.336574 4.874080 5.750343 4.904299 6.507979 36 H 6.022240 5.793400 4.349344 6.405493 6.493216 37 H 6.910309 4.662605 5.961436 5.391939 7.551021 38 H 3.710278 5.646798 5.099107 5.568623 3.194221 39 H 4.615816 7.252675 3.371002 7.380100 4.214228 40 H 4.697714 8.506261 2.160709 9.964718 6.002124 41 H 5.603622 9.413101 2.143075 9.806592 5.336329 42 H 1.080393 6.910535 4.872126 8.184748 3.148066 43 H 7.604678 1.079786 9.805191 2.944074 8.506707 44 H 3.132449 8.545010 5.901554 8.591561 1.080254 45 H 9.156192 2.749300 11.340012 2.161333 9.637418 46 H 7.197681 4.021170 8.793295 2.144979 6.899050 47 H 10.865031 5.081477 13.177750 3.404591 10.970312 48 H 9.296464 5.885198 11.079633 3.404221 8.682674 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722354 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387941 33 H 5.726491 4.789548 6.796232 6.025035 6.925651 34 H 6.986999 6.324538 8.191615 7.632533 8.477419 35 H 6.201693 4.737530 7.149396 5.917417 7.029260 36 H 7.666859 6.402967 8.731524 7.639915 8.721929 37 H 6.497222 5.641518 7.608483 6.888004 7.781190 38 H 6.926343 5.151296 7.762799 6.223352 7.459307 39 H 8.772866 6.957402 9.651405 8.028814 9.322654 40 H 11.143025 10.193601 12.371248 11.519816 12.545818 41 H 11.188284 9.440389 12.115178 10.514598 11.810771 42 H 9.238888 8.418592 10.348243 9.620602 10.523027 43 H 2.934093 4.300164 4.263564 5.301777 5.288124 44 H 9.792650 8.146992 10.498742 8.976938 10.127232 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238708 3.322201 0.000000 34 H 9.841020 2.599021 1.779351 0.000000 35 H 8.278138 3.058740 4.261121 4.720135 0.000000 36 H 10.008263 2.496809 4.737951 4.537815 1.776506 37 H 9.099705 2.478569 4.893224 4.857086 1.774729 38 H 8.624278 4.034606 2.557302 3.475647 3.466691 39 H 10.472429 4.285712 4.507762 4.622784 3.501486 40 H 13.904331 4.514572 6.141127 4.681951 6.487689 41 H 12.955632 5.777867 6.575289 6.168814 5.545194 42 H 11.801575 4.751530 3.639216 2.544057 6.733974 43 H 6.629020 5.160646 4.661185 5.263398 5.932399 44 H 11.108838 6.907174 4.771607 5.186596 7.116732 45 H 4.584772 6.835425 5.986979 7.042440 6.638843 46 H 4.601056 5.573716 4.243920 5.789917 3.927028 47 H 2.673484 8.952193 7.713047 9.051019 8.152397 48 H 2.675298 8.048722 6.475278 8.136766 6.159127 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807585 0.000000 39 H 3.114199 4.662203 2.413471 0.000000 40 H 5.007804 6.207908 6.026120 4.947820 0.000000 41 H 4.500220 6.268654 4.752593 2.497633 4.296163 42 H 6.248653 7.041131 4.525503 5.267121 4.289651 43 H 6.833331 5.630711 6.634495 8.310794 9.344200 44 H 7.180121 8.307854 3.719389 4.592584 6.800058 45 H 7.953069 6.665723 7.481908 9.286303 11.196327 46 H 5.601841 5.076256 4.192840 5.928581 9.423364 47 H 9.703380 8.498844 8.809603 10.713110 13.283105 48 H 7.904860 7.330844 6.277401 7.993170 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055479 0.000000 43 H 10.456075 7.579708 0.000000 44 H 5.570284 4.163438 9.350211 0.000000 45 H 11.633139 9.333771 2.299865 10.316050 0.000000 46 H 8.415271 7.800425 4.763206 7.314331 4.292756 47 H 13.169174 11.201644 4.722873 11.469437 2.457479 48 H 10.449403 9.983010 6.317882 8.884018 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833013 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416193032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994482770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3413 3123. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2621 2174. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000168 -0.000001897 -0.000001115 2 9 0.000000061 -0.000001319 -0.000000297 3 9 -0.000000234 0.000000938 -0.000000305 4 8 -0.000000052 0.000000771 0.000000341 5 7 -0.000000344 -0.000000382 0.000001591 6 7 -0.000000205 -0.000000084 -0.000000627 7 7 -0.000000316 0.000000258 0.000002004 8 7 0.000000271 -0.000000582 0.000002756 9 7 -0.000000186 0.000001081 0.000000396 10 6 0.000000056 -0.000000007 -0.000000125 11 6 0.000000067 -0.000000136 -0.000001076 12 6 0.000000240 -0.000000864 0.000000725 13 6 -0.000000119 0.000000278 0.000000104 14 6 -0.000000079 0.000000742 -0.000001579 15 6 0.000000191 -0.000000624 -0.000001244 16 6 0.000000272 -0.000000320 -0.000000493 17 6 -0.000000093 0.000001259 0.000000050 18 6 0.000000259 -0.000000903 -0.000000734 19 6 -0.000000346 -0.000000179 -0.000000560 20 6 -0.000000099 0.000001450 -0.000000034 21 6 0.000000216 -0.000000983 0.000002235 22 6 0.000000053 -0.000001610 -0.000000991 23 6 0.000000202 0.000000701 0.000000051 24 6 0.000000008 -0.000000394 -0.000000590 25 6 0.000000124 0.000000476 0.000002628 26 6 -0.000000060 -0.000000849 -0.000000790 27 6 -0.000000103 0.000000499 0.000000070 28 6 0.000000023 -0.000000377 -0.000000661 29 6 0.000000033 0.000000955 0.000000103 30 6 -0.000000072 0.000000298 0.000000087 31 6 0.000000180 0.000001065 0.000000023 32 1 0.000000043 -0.000000826 -0.000001266 33 1 0.000000070 -0.000000711 0.000000892 34 1 0.000000059 -0.000001427 0.000000462 35 1 -0.000000081 0.000001159 -0.000001447 36 1 -0.000000099 0.000000917 -0.000001763 37 1 0.000000015 0.000000352 -0.000002435 38 1 0.000000014 0.000001027 0.000000934 39 1 -0.000000178 0.000001719 0.000000194 40 1 0.000000118 -0.000000737 -0.000000475 41 1 -0.000000143 0.000002161 0.000000159 42 1 0.000000063 -0.000001622 0.000001732 43 1 0.000000139 -0.000002273 -0.000001000 44 1 -0.000000106 0.000000851 0.000003316 45 1 0.000000129 -0.000001547 -0.000000984 46 1 -0.000000120 0.000000912 -0.000000061 47 1 0.000000067 -0.000000847 -0.000000601 48 1 -0.000000107 0.000001631 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000000922 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 0.000000073 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 17 116 DE= 5.05D-11 DEPred=-3.73D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00185 0.00290 0.00432 0.00516 0.00637 Eigenvalues --- 0.00797 0.01028 0.01223 0.01513 0.01631 Eigenvalues --- 0.01782 0.01865 0.02035 0.02099 0.02107 Eigenvalues --- 0.02150 0.02162 0.02177 0.02200 0.02210 Eigenvalues --- 0.02216 0.02225 0.02247 0.02257 0.02275 Eigenvalues --- 0.02286 0.02306 0.02346 0.02445 0.02508 Eigenvalues --- 0.02546 0.02862 0.03270 0.03745 0.03875 Eigenvalues --- 0.04913 0.05145 0.05531 0.05614 0.05634 Eigenvalues --- 0.05712 0.05922 0.06361 0.06406 0.06978 Eigenvalues --- 0.07768 0.08250 0.08454 0.09496 0.12628 Eigenvalues --- 0.13774 0.14477 0.15314 0.15929 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16023 Eigenvalues --- 0.16035 0.16170 0.16200 0.16520 0.17292 Eigenvalues --- 0.17918 0.19098 0.21150 0.21899 0.22462 Eigenvalues --- 0.22751 0.22873 0.23397 0.23910 0.24142 Eigenvalues --- 0.24326 0.24623 0.24826 0.24992 0.25256 Eigenvalues --- 0.25351 0.25873 0.26234 0.27073 0.27904 Eigenvalues --- 0.28685 0.30013 0.30610 0.31498 0.31898 Eigenvalues --- 0.32656 0.33037 0.33999 0.34509 0.34606 Eigenvalues --- 0.34689 0.34829 0.34901 0.34957 0.35220 Eigenvalues --- 0.35454 0.35480 0.35504 0.35615 0.35697 Eigenvalues --- 0.35840 0.35941 0.36049 0.36109 0.36599 Eigenvalues --- 0.37315 0.41106 0.41469 0.42531 0.42666 Eigenvalues --- 0.43402 0.43818 0.44572 0.45839 0.46650 Eigenvalues --- 0.46676 0.47111 0.47504 0.47813 0.47864 Eigenvalues --- 0.48084 0.49679 0.50712 0.51893 0.52648 Eigenvalues --- 0.53333 0.54395 0.55762 0.56209 0.61433 Eigenvalues --- 0.63354 0.66430 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.17426255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84606837D-03 Quartic linear search produced a step of -0.83437. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 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0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.230966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716874 2.594892 2 9 0 -3.549016 -0.961894 1.776655 3 9 0 -6.994106 -0.947350 -1.385880 4 8 0 -0.814746 0.224943 -1.275966 5 7 0 -2.101912 2.015403 0.698701 6 7 0 1.550929 -1.060913 0.252292 7 7 0 -1.836208 2.723544 -0.423164 8 7 0 -3.642112 3.569124 0.631619 9 7 0 8.616250 1.014737 -1.665561 10 6 0 -1.510494 -0.227552 -0.142381 11 6 0 -0.881036 -1.589881 0.279217 12 6 0 -1.350836 0.812436 0.994257 13 6 0 -2.997670 -0.432028 -0.467445 14 6 0 -0.814494 -2.562914 -0.902296 15 6 0 0.484314 -1.420831 0.894332 16 6 0 -3.942819 -0.785183 0.493548 17 6 0 -3.470368 -0.263524 -1.768788 18 6 0 2.651578 -0.990971 1.079624 19 6 0 -5.287140 -0.963908 0.218973 20 6 0 -4.810632 -0.433399 -2.097507 21 6 0 -3.185561 2.525978 1.302958 22 6 0 2.407052 -1.309685 2.386692 23 6 0 -5.697938 -0.780522 -1.092156 24 6 0 3.945299 -0.575427 0.504095 25 6 0 -2.786472 3.642797 -0.416273 26 6 0 5.143787 -0.717311 1.213539 27 6 0 3.978013 -0.023435 -0.781887 28 6 0 6.346645 -0.308148 0.660832 29 6 0 5.176116 0.387145 -1.344930 30 6 0 6.366445 0.247967 -0.623235 31 6 0 7.610794 0.671961 -1.200520 32 1 0 -1.537708 -2.008207 1.047570 33 1 0 -0.294340 1.072318 1.085276 34 1 0 -1.710229 0.424347 1.946368 35 1 0 -0.148925 -2.172566 -1.672753 36 1 0 -1.807663 -2.710405 -1.333204 37 1 0 -0.435138 -3.531213 -0.567392 38 1 0 -0.997092 1.175228 -1.371423 39 1 0 -2.754323 0.001206 -2.537038 40 1 0 -5.985200 -1.234276 1.000750 41 1 0 -5.166139 -0.300237 -3.111880 42 1 0 -3.593512 2.113607 2.214428 43 1 0 3.090659 -1.315306 3.222506 44 1 0 -2.856919 4.391244 -1.192040 45 1 0 5.146225 -1.162825 2.202360 46 1 0 3.049913 0.079622 -1.331696 47 1 0 7.271336 -0.422469 1.214954 48 1 0 5.194732 0.816459 -2.340249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743278 4.676590 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066728 3.481436 6.087442 2.960042 0.000000 6 N 2.560455 5.323807 8.701386 3.096032 4.796483 7 N 5.960381 4.621187 6.403608 2.830841 1.353013 8 N 7.148896 4.674387 5.975341 4.776654 2.188781 9 N 9.351764 12.796469 15.735667 9.472024 11.021346 10 C 3.851077 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123269 6.368283 2.390936 3.829436 12 C 3.658204 2.931278 6.372472 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855205 14 C 3.924389 4.149416 6.405584 2.812789 5.018130 15 C 1.746808 4.154139 7.832645 3.017669 4.305176 16 C 5.227568 1.353762 3.587325 3.733146 3.357724 17 C 6.243758 3.614426 3.609843 2.744778 3.626938 18 C 2.535818 6.239716 9.955894 4.363788 5.637291 19 C 6.533476 2.333978 2.342982 4.863180 4.387722 20 C 7.389973 4.108542 2.353320 4.132246 4.599193 21 C 5.931047 3.538607 5.813680 4.191226 1.341681 22 C 1.716823 5.997320 10.136338 5.113719 5.851177 23 C 7.488401 3.588989 1.339461 4.989020 4.894463 24 C 3.983695 7.611408 11.107697 5.144632 6.581720 25 C 7.093365 5.156898 6.301887 4.038379 2.088110 26 C 4.710919 8.714456 12.415246 6.526069 7.760988 27 C 4.967479 8.005187 11.027503 4.824556 6.581375 28 C 6.084589 9.979807 13.511967 7.437801 8.762330 29 C 6.286460 9.364407 12.243237 5.993453 7.732874 30 C 6.762840 10.273247 13.435578 7.210831 8.751253 31 C 8.194581 11.665094 14.695565 8.437727 9.987419 32 H 2.779036 2.381532 6.067897 3.302795 4.077925 33 H 3.339746 3.899865 7.421088 2.562094 2.075131 34 H 3.327050 2.309027 6.395685 3.350386 2.059502 35 H 4.385497 4.992470 6.959882 2.519684 5.193942 36 H 4.792729 3.969991 5.478169 3.099263 5.152522 37 H 3.834290 4.668210 7.096924 3.841209 5.928412 38 H 5.211155 4.581485 6.361582 0.972319 2.492375 39 H 6.448615 4.490774 4.494517 2.324290 3.866864 40 H 6.940286 2.571228 2.606957 5.834925 5.072630 41 H 8.342755 5.191402 2.596015 4.751950 5.410380 42 H 5.805435 3.106821 5.822003 4.844733 2.128836 43 H 2.454234 6.804460 11.093923 6.153114 6.665284 44 H 8.042148 6.160214 6.756810 4.640644 3.128827 45 H 4.446119 8.707974 12.661340 7.039731 8.055905 46 H 4.891288 7.368342 10.096530 3.867791 5.866094 47 H 6.788082 10.848341 14.510089 8.485785 9.698841 48 H 7.106964 9.826727 12.352717 6.131591 7.994604 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609550 10.663838 12.730647 0.000000 10 C 3.197274 2.982264 4.422400 10.315731 0.000000 11 C 2.488972 4.473402 5.862001 10.038159 1.558814 12 C 3.532731 2.428374 3.602885 10.317866 1.548875 13 C 4.647931 3.362824 4.199102 11.764852 1.535959 14 C 3.030562 5.405563 6.924609 10.115389 2.552607 15 C 1.295926 4.929145 6.480437 8.866422 2.545181 16 C 5.505951 4.193965 4.366861 12.869797 2.575183 17 C 5.471199 3.661114 4.525554 12.154462 2.547077 18 C 1.378694 6.016329 7.784966 6.865583 4.404423 19 C 6.838838 5.091029 4.839914 14.169359 3.864693 20 C 6.810638 4.649399 4.983348 13.511656 3.841329 21 C 6.033574 2.199837 1.321850 12.262899 3.532249 22 C 2.313114 6.493649 7.967147 7.770318 4.786897 23 C 7.377820 5.257280 5.110503 14.437719 4.329266 24 C 2.456036 6.720777 8.646524 5.390159 5.504964 25 C 6.433111 1.322148 1.354853 11.768156 4.084452 26 C 3.735062 7.952271 9.793068 4.831895 6.808658 27 C 2.834895 6.440477 8.542294 4.834452 5.529407 28 C 4.871596 8.793480 10.714913 3.509023 7.898498 29 C 4.217816 7.448563 9.580860 3.511581 6.821636 30 C 5.066450 8.570416 10.619603 2.595381 7.905916 31 C 6.468036 9.698408 11.763426 1.159612 9.226412 32 H 3.327087 4.964033 5.975629 10.936276 2.141834 33 H 2.941012 2.716486 4.200883 9.325719 2.162368 34 H 3.963715 3.304068 3.917954 10.955855 2.197212 35 H 2.798406 5.327316 7.104892 9.326696 2.824710 36 H 4.063835 5.509700 6.830682 11.074525 2.769644 37 H 3.273947 6.411379 7.882708 10.188193 3.500171 38 H 3.758881 2.000148 4.091338 9.619180 1.934404 39 H 5.238669 3.566864 4.853719 11.448871 2.708104 40 H 7.575188 5.908131 5.357142 15.012315 4.726863 41 H 7.550847 5.240314 5.595391 13.920318 4.710303 42 H 6.355535 3.227543 2.150854 12.858465 3.921038 43 H 3.355244 7.340112 8.712093 7.736566 5.803127 44 H 7.158299 2.101011 2.148986 11.969070 4.924219 45 H 4.091369 8.411398 10.104129 5.634152 7.119301 46 H 2.461055 5.629381 7.798360 5.654203 4.722937 47 H 5.835871 9.773852 11.635138 3.488799 8.888244 48 H 4.850062 7.533014 9.721058 3.493037 7.133066 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892273 3.867348 2.493818 0.000000 16 C 3.173010 3.085689 1.393390 3.859420 4.490455 17 C 3.557834 3.644794 1.394750 3.618241 4.906228 18 C 3.671335 4.390772 5.883862 4.290998 2.217238 19 C 4.450755 4.387591 2.448620 4.880433 5.828771 20 C 4.735820 4.804300 2.438019 4.683213 6.161378 21 C 4.826922 2.529375 3.452452 6.031743 5.404837 22 C 3.915543 4.534754 6.174738 4.771413 2.436475 23 C 5.073290 5.078182 2.793414 5.202018 6.525057 24 C 4.936922 5.496860 7.012080 5.346371 3.584050 25 C 5.612069 3.472980 4.080615 6.529608 6.168960 26 C 6.158963 6.675952 8.318077 6.586662 4.723083 27 C 5.214408 5.678908 6.994710 5.425088 4.119267 28 C 7.350363 7.785762 9.413000 7.668719 5.971558 29 C 6.575376 6.946493 8.261464 6.692248 5.504187 30 C 7.531141 7.905146 9.390065 7.716529 6.299791 31 C 8.911606 9.227545 10.690917 9.029886 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618885 34 H 2.743003 1.089171 2.866597 4.223856 3.054092 35 H 2.164646 4.179446 3.549308 1.090393 2.748822 36 H 2.171201 4.246902 2.712316 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726855 38 H 3.222407 2.419338 2.720801 3.771887 3.750698 39 H 3.737921 3.885604 2.128409 3.606942 4.928008 40 H 5.167161 5.066202 3.424111 5.667721 6.473078 41 H 5.614698 5.714451 3.422377 5.379478 7.016630 42 H 4.981806 2.865564 3.745361 6.269511 5.555499 43 H 4.951031 5.405484 7.173819 5.815561 3.496365 44 H 6.468583 4.456013 4.879426 7.253673 7.021183 45 H 6.341035 6.897316 8.601450 6.865079 4.848806 46 H 4.564498 5.031268 6.130413 4.701173 3.713336 47 H 8.288524 8.712953 10.405914 8.628146 6.867547 48 H 7.040385 7.345978 8.495973 7.042632 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791233 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491758 4.159093 6.818430 4.215561 4.791861 22 C 6.646800 7.273687 1.367406 8.001196 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890914 7.762435 1.475678 9.245006 9.135362 25 C 4.666040 4.190030 7.299445 5.280020 4.851716 26 C 9.115338 9.127094 2.510762 10.481135 10.494479 27 C 8.058944 7.517313 2.482092 9.366390 8.896022 28 C 10.301874 10.113297 3.780893 11.660626 11.493866 29 C 9.375997 8.681285 3.761776 10.665404 10.048622 30 C 10.420918 9.916492 4.270239 11.746659 11.294459 31 C 11.767715 11.135089 5.705982 13.078522 12.502729 32 H 2.754503 3.835487 4.311138 3.979368 4.804535 33 H 4.136648 4.474071 3.596613 5.461204 5.726621 34 H 2.925425 4.168170 4.666875 4.207783 5.167316 35 H 4.583811 3.832186 4.100556 5.607203 4.993659 36 H 3.406229 2.990242 5.353785 4.191213 3.845353 37 H 4.579312 4.618849 4.323575 5.545389 5.575182 38 H 3.999830 2.888771 4.900290 5.050720 4.202138 39 H 3.348938 1.083056 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389164 4.640250 7.065927 4.039964 5.153776 43 H 7.562940 8.310616 2.211319 8.906863 9.566123 44 H 5.551197 4.730309 8.029460 6.047692 5.283375 45 H 9.255991 9.530185 2.741046 10.622075 10.870139 46 H 7.278578 6.543918 2.668203 8.544002 7.914406 47 H 11.243188 11.149537 4.656574 12.609538 12.527828 48 H 9.700026 8.750822 4.629251 10.935673 10.086048 21 22 23 24 25 21 C 0.000000 22 C 6.867613 0.000000 23 C 4.793908 8.835907 0.000000 24 C 7.817037 2.539589 9.776611 0.000000 25 C 2.088616 7.704309 5.338465 7.997327 0.000000 26 C 8.938957 3.035937 11.084368 1.399933 9.195425 27 C 7.884344 3.763277 9.710483 1.399827 7.702804 28 C 9.965317 4.416114 12.180644 2.421252 10.009193 29 C 9.027932 4.946913 10.939488 2.420815 8.652426 30 C 10.007017 5.211789 12.117220 2.794781 9.764405 31 C 11.236818 6.623741 13.388197 4.230548 10.841774 32 H 4.831094 4.224016 4.836647 5.693118 5.969598 33 H 3.243404 3.829509 6.113355 4.585562 3.882362 34 H 2.647156 4.489181 5.156177 5.921545 4.135070 35 H 6.336586 4.874082 5.750341 4.904304 6.507983 36 H 6.022263 5.793398 4.349344 6.405495 6.493228 37 H 6.910325 4.662600 5.961438 5.391938 7.551029 38 H 3.710288 5.646806 5.099108 5.568626 3.194228 39 H 4.615843 7.252678 3.371002 7.380104 4.214245 40 H 4.697746 8.506257 2.160709 9.964716 6.002138 41 H 5.603658 9.413103 2.143075 9.806596 5.336351 42 H 1.080393 6.910526 4.872175 8.184731 3.148067 43 H 7.604674 1.079786 9.805190 2.944078 8.506714 44 H 3.132449 8.545016 5.901571 8.591558 1.080254 45 H 9.156137 2.749294 11.340012 2.161333 9.637371 46 H 7.197721 4.021176 8.793300 2.144979 6.899102 47 H 10.864980 5.081475 13.177748 3.404591 10.970269 48 H 9.296489 5.885204 11.079637 3.404221 8.682712 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807079 6.140799 8.074824 7.519122 8.387941 33 H 5.726469 4.789569 6.796213 6.025051 6.925650 34 H 6.986984 6.324554 8.191603 7.632547 8.477419 35 H 6.201713 4.737513 7.149413 5.917402 7.029262 36 H 7.666875 6.402953 8.731537 7.639903 8.721930 37 H 6.497242 5.641491 7.608499 6.887980 7.781186 38 H 6.926336 5.151312 7.762792 6.223365 7.459308 39 H 8.772869 6.957407 9.651408 8.028818 9.322658 40 H 11.143019 10.193603 12.371243 11.519817 12.545816 41 H 11.188287 9.440393 12.115181 10.514601 11.810774 42 H 9.238845 8.418601 10.348201 9.620606 10.523008 43 H 2.934089 4.300174 4.263564 5.301787 5.288131 44 H 9.792622 8.147019 10.498715 8.976961 10.127228 45 H 1.084553 3.401273 2.132554 3.871249 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238707 3.322201 0.000000 34 H 9.841021 2.599022 1.779351 0.000000 35 H 8.278139 3.058740 4.261120 4.720134 0.000000 36 H 10.008263 2.496807 4.737952 4.537814 1.776506 37 H 9.099701 2.478570 4.893223 4.857087 1.774729 38 H 8.624279 4.034607 2.557307 3.475647 3.466686 39 H 10.472433 4.285710 4.507766 4.622782 3.501482 40 H 13.904330 4.514570 6.141125 4.681944 6.487689 41 H 12.955636 5.777863 6.575292 6.168810 5.545191 42 H 11.801554 4.751551 3.639204 2.544054 6.733991 43 H 6.629028 5.160644 4.661193 5.263406 5.932400 44 H 11.108833 6.907181 4.771609 5.186596 7.116736 45 H 4.584772 6.835435 5.986943 7.042415 6.638877 46 H 4.601056 5.573707 4.243963 5.789947 3.926988 47 H 2.673485 8.952198 7.713019 9.050998 8.152421 48 H 2.675298 8.048714 6.475306 8.136788 6.159098 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807582 0.000000 39 H 3.114196 4.662200 2.413472 0.000000 40 H 5.007805 6.207912 6.026121 4.947820 0.000000 41 H 4.500218 6.268652 4.752593 2.497633 4.296163 42 H 6.248683 7.041153 4.525514 5.267153 4.289698 43 H 6.833327 5.630704 6.634505 8.310799 9.344196 44 H 7.180131 8.307860 3.719395 4.592601 6.800070 45 H 7.953098 6.665763 7.481895 9.286308 11.196320 46 H 5.601811 5.076207 4.192872 5.928587 9.423369 47 H 9.703400 8.498870 8.809591 10.713113 13.283097 48 H 7.904836 7.330806 6.277422 7.993174 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055523 0.000000 43 H 10.456077 7.579698 0.000000 44 H 5.570304 4.163438 9.350221 0.000000 45 H 11.633145 9.333711 2.299848 10.316005 0.000000 46 H 8.415275 7.800460 4.763218 7.314387 4.292756 47 H 13.169177 11.201587 4.722868 11.469394 2.457478 48 H 10.449405 9.983030 6.317895 8.884062 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6405638215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5983928900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000127 -0.000001850 -0.000001191 2 9 0.000000039 -0.000001278 -0.000000404 3 9 -0.000000034 0.000000933 -0.000000232 4 8 -0.000000080 0.000000817 0.000000313 5 7 0.000000256 -0.000000370 0.000001823 6 7 0.000000102 -0.000000288 -0.000000776 7 7 -0.000000100 0.000000284 0.000002039 8 7 0.000000090 -0.000000482 0.000002782 9 7 -0.000000024 0.000001182 0.000000348 10 6 0.000000026 0.000000006 -0.000000046 11 6 -0.000000044 -0.000000166 -0.000000977 12 6 -0.000000007 -0.000000813 0.000000685 13 6 -0.000000051 0.000000265 -0.000000175 14 6 -0.000000040 0.000000576 -0.000001740 15 6 0.000000044 -0.000000602 -0.000000967 16 6 0.000000004 -0.000000410 -0.000000288 17 6 -0.000000125 0.000001271 0.000000080 18 6 0.000000008 -0.000000837 -0.000000791 19 6 0.000000058 -0.000000183 -0.000000292 20 6 -0.000000066 0.000001466 0.000000023 21 6 -0.000000086 -0.000001014 0.000001906 22 6 0.000000104 -0.000001606 -0.000000948 23 6 -0.000000113 0.000000750 -0.000000255 24 6 0.000000019 -0.000000327 -0.000000529 25 6 -0.000000072 0.000000349 0.000002798 26 6 0.000000106 -0.000000945 -0.000000718 27 6 -0.000000047 0.000000652 -0.000000163 28 6 0.000000061 -0.000000451 -0.000000453 29 6 -0.000000076 0.000000940 0.000000081 30 6 0.000000003 0.000000429 -0.000000065 31 6 -0.000000187 0.000000851 0.000000160 32 1 0.000000094 -0.000000725 -0.000001284 33 1 0.000000052 -0.000000773 0.000000788 34 1 0.000000159 -0.000001391 0.000000491 35 1 -0.000000060 0.000001174 -0.000001461 36 1 -0.000000047 0.000000928 -0.000001745 37 1 -0.000000027 0.000000384 -0.000002396 38 1 -0.000000073 0.000000956 0.000000961 39 1 -0.000000124 0.000001747 0.000000216 40 1 0.000000038 -0.000000745 -0.000000495 41 1 -0.000000161 0.000002156 0.000000117 42 1 0.000000143 -0.000001569 0.000001758 43 1 0.000000154 -0.000002258 -0.000001013 44 1 -0.000000058 0.000000808 0.000003318 45 1 0.000000125 -0.000001571 -0.000001051 46 1 -0.000000053 0.000000937 -0.000000005 47 1 0.000000065 -0.000000873 -0.000000621 48 1 -0.000000121 0.000001667 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000043 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 19 117 DE= -1.96D-11 DEPred=-1.23D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00223 0.00281 0.00379 0.00515 0.00622 Eigenvalues --- 0.00801 0.01028 0.01227 0.01512 0.01634 Eigenvalues --- 0.01778 0.01865 0.02033 0.02099 0.02107 Eigenvalues --- 0.02150 0.02162 0.02177 0.02200 0.02210 Eigenvalues --- 0.02215 0.02225 0.02247 0.02257 0.02274 Eigenvalues --- 0.02286 0.02306 0.02348 0.02453 0.02507 Eigenvalues --- 0.02547 0.02861 0.03269 0.03754 0.03877 Eigenvalues --- 0.04913 0.05145 0.05521 0.05606 0.05634 Eigenvalues --- 0.05711 0.05919 0.06358 0.06405 0.07000 Eigenvalues --- 0.07766 0.08249 0.08454 0.09499 0.12623 Eigenvalues --- 0.13754 0.14487 0.15314 0.15931 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16023 Eigenvalues --- 0.16035 0.16172 0.16198 0.16523 0.17311 Eigenvalues --- 0.17962 0.19063 0.21149 0.21900 0.22468 Eigenvalues --- 0.22751 0.22874 0.23419 0.23905 0.24134 Eigenvalues --- 0.24331 0.24621 0.24829 0.24993 0.25260 Eigenvalues --- 0.25344 0.25872 0.26261 0.27073 0.27904 Eigenvalues --- 0.28689 0.30054 0.30591 0.31501 0.31890 Eigenvalues --- 0.32651 0.33031 0.34036 0.34510 0.34608 Eigenvalues --- 0.34712 0.34826 0.34901 0.34958 0.35230 Eigenvalues --- 0.35453 0.35480 0.35505 0.35616 0.35697 Eigenvalues --- 0.35842 0.35947 0.36070 0.36124 0.36597 Eigenvalues --- 0.37396 0.41143 0.41470 0.42534 0.42660 Eigenvalues --- 0.43416 0.43820 0.44582 0.45851 0.46659 Eigenvalues --- 0.46671 0.47147 0.47513 0.47825 0.47865 Eigenvalues --- 0.48084 0.49693 0.50745 0.51919 0.52677 Eigenvalues --- 0.53347 0.54448 0.55879 0.56696 0.61536 Eigenvalues --- 0.63361 0.66611 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.87391593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22778676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 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3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D30 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D31 1.26151 0.00000 0.00000 0.00000 0.00000 1.26151 D32 -2.97533 -0.00000 0.00000 0.00000 0.00000 -2.97533 D33 -2.97622 0.00000 0.00000 0.00000 0.00000 -2.97622 D34 -0.80893 0.00000 0.00000 0.00000 0.00000 -0.80893 D35 1.23742 0.00000 0.00000 0.00000 0.00000 1.23742 D36 1.19003 -0.00000 0.00000 0.00000 0.00000 1.19003 D37 -2.92587 -0.00000 0.00000 0.00000 0.00000 -2.92587 D38 -0.87952 -0.00000 0.00000 -0.00000 -0.00000 -0.87952 D39 1.23619 -0.00000 0.00000 -0.00000 -0.00000 1.23619 D40 -0.84766 0.00000 0.00000 -0.00000 -0.00000 -0.84766 D41 -2.95396 0.00000 0.00000 0.00000 0.00000 -2.95396 D42 -2.99277 -0.00000 0.00000 -0.00000 -0.00000 -2.99277 D43 1.20657 -0.00000 0.00000 -0.00000 -0.00000 1.20657 D44 -0.89974 0.00000 0.00000 -0.00000 -0.00000 -0.89974 D45 -0.88384 -0.00000 0.00000 -0.00000 -0.00000 -0.88384 D46 -2.96768 -0.00000 0.00000 -0.00000 -0.00000 -2.96768 D47 1.20919 0.00000 0.00000 0.00000 0.00000 1.20920 D48 -3.05982 -0.00000 0.00000 0.00000 0.00000 -3.05982 D49 0.07817 -0.00000 0.00000 0.00000 0.00000 0.07817 D50 1.16152 -0.00000 0.00000 0.00000 0.00000 1.16152 D51 -1.98367 -0.00000 0.00000 0.00000 0.00000 -1.98367 D52 -0.95684 0.00000 0.00000 0.00000 0.00000 -0.95684 D53 2.18115 0.00000 0.00000 0.00000 0.00000 2.18115 D54 1.11782 -0.00000 0.00000 0.00000 0.00000 1.11782 D55 -0.98361 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07332 -0.00000 0.00000 0.00000 0.00000 -3.07331 D57 -1.06847 0.00000 0.00000 0.00000 0.00000 -1.06846 D58 3.11329 0.00000 0.00000 0.00000 0.00000 3.11330 D59 1.02359 0.00000 0.00000 0.00000 0.00000 1.02359 D60 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12315 D61 1.05861 0.00000 0.00000 0.00000 0.00000 1.05861 D62 -1.03110 0.00000 0.00000 0.00000 0.00000 -1.03110 D63 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 D64 -1.21814 0.00000 0.00000 -0.00001 -0.00001 -1.21814 D65 -2.17668 0.00000 0.00000 -0.00001 -0.00001 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-0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12287 0.00000 0.00000 0.00001 0.00001 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93243 0.00000 0.00000 0.00006 0.00006 -2.93236 D90 0.21098 0.00000 0.00000 0.00006 0.00006 0.21104 D91 0.22468 0.00000 0.00000 0.00007 0.00007 0.22475 D92 -2.91510 0.00000 0.00000 0.00007 0.00007 -2.91503 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 0.00001 0.00001 0.02599 D103 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00001 0.00001 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00815 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.390252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716850 2.594900 2 9 0 -3.549019 -0.961883 1.776660 3 9 0 -6.994107 -0.947364 -1.385878 4 8 0 -0.814748 0.224934 -1.275970 5 7 0 -2.101909 2.015406 0.698690 6 7 0 1.550928 -1.060917 0.252293 7 7 0 -1.836205 2.723541 -0.423179 8 7 0 -3.642105 3.569130 0.631604 9 7 0 8.616251 1.014740 -1.665553 10 6 0 -1.510495 -0.227556 -0.142382 11 6 0 -0.881037 -1.589882 0.279223 12 6 0 -1.350835 0.812439 0.994250 13 6 0 -2.997671 -0.432033 -0.467445 14 6 0 -0.814494 -2.562922 -0.902285 15 6 0 0.484313 -1.420827 0.894337 16 6 0 -3.942821 -0.785182 0.493551 17 6 0 -3.470369 -0.263538 -1.768788 18 6 0 2.651576 -0.990965 1.079625 19 6 0 -5.287141 -0.963909 0.218977 20 6 0 -4.810633 -0.433416 -2.097507 21 6 0 -3.185556 2.525986 1.302947 22 6 0 2.407050 -1.309663 2.386697 23 6 0 -5.697940 -0.780533 -1.092154 24 6 0 3.945299 -0.575424 0.504095 25 6 0 -2.786467 3.642798 -0.416290 26 6 0 5.143793 -0.717371 1.213514 27 6 0 3.978004 -0.023371 -0.781861 28 6 0 6.346652 -0.308207 0.660809 29 6 0 5.176107 0.387210 -1.344902 30 6 0 6.366445 0.247971 -0.623231 31 6 0 7.610794 0.671965 -1.200514 32 1 0 -1.537709 -2.008203 1.047579 33 1 0 -0.294338 1.072320 1.085266 34 1 0 -1.710227 0.424354 1.946364 35 1 0 -0.148923 -2.172580 -1.672742 36 1 0 -1.807662 -2.710414 -1.333194 37 1 0 -0.435140 -3.531219 -0.567373 38 1 0 -0.997097 1.175217 -1.371433 39 1 0 -2.754324 0.001187 -2.537040 40 1 0 -5.985202 -1.234272 1.000755 41 1 0 -5.166140 -0.300262 -3.111882 42 1 0 -3.593505 2.113620 2.214419 43 1 0 3.090658 -1.315268 3.222511 44 1 0 -2.856913 4.391241 -1.192060 45 1 0 5.146235 -1.162937 2.202311 46 1 0 3.049898 0.079731 -1.331652 47 1 0 7.271350 -0.422576 1.214910 48 1 0 5.194718 0.816571 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743277 4.676589 0.000000 4 O 4.605396 4.266535 6.290536 0.000000 5 N 5.066717 3.481435 6.087448 2.960043 0.000000 6 N 2.560455 5.323811 8.701387 3.096033 4.796483 7 N 5.960371 4.621187 6.403615 2.830842 1.353013 8 N 7.148885 4.674387 5.975356 4.776656 2.188782 9 N 9.351760 12.796471 15.735672 9.472028 11.021340 10 C 3.851074 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368282 2.390936 3.829436 12 C 3.658195 2.931279 6.372475 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855208 14 C 3.924392 4.149421 6.405584 2.812789 5.018132 15 C 1.746808 4.154141 7.832644 3.017668 4.305174 16 C 5.227567 1.353762 3.587325 3.733146 3.357727 17 C 6.243756 3.614426 3.609843 2.744777 3.626943 18 C 2.535818 6.239718 9.955893 4.363787 5.637287 19 C 6.533475 2.333977 2.342982 4.863179 4.387727 20 C 7.389970 4.108542 2.353320 4.132245 4.599199 21 C 5.931036 3.538606 5.813691 4.191227 1.341681 22 C 1.716823 5.997320 10.136337 5.113716 5.851167 23 C 7.488399 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611410 11.107697 5.144632 6.581716 25 C 7.093354 5.156898 6.301898 4.038381 2.088110 26 C 4.710919 8.714465 12.415247 6.526077 7.761012 27 C 4.967476 8.005180 11.027503 4.824549 6.581336 28 C 6.084588 9.979815 13.511968 7.437808 8.762351 29 C 6.286457 9.364402 12.243238 5.993449 7.732840 30 C 6.762837 10.273249 13.435579 7.210834 8.751246 31 C 8.194578 11.665095 14.695568 8.437730 9.987412 32 H 2.779036 2.381536 6.067897 3.302794 4.077925 33 H 3.339735 3.899865 7.421090 2.562094 2.075130 34 H 3.327040 2.309028 6.395689 3.350386 2.059503 35 H 4.385498 4.992475 6.959884 2.519686 5.193945 36 H 4.792733 3.969997 5.478169 3.099261 5.152524 37 H 3.834296 4.668214 7.096922 3.841210 5.928413 38 H 5.211151 4.581483 6.361580 0.972319 2.492375 39 H 6.448612 4.490774 4.494517 2.324289 3.866869 40 H 6.940286 2.571228 2.606956 5.834925 5.072634 41 H 8.342753 5.191402 2.596015 4.751949 5.410387 42 H 5.805423 3.106820 5.822014 4.844734 2.128836 43 H 2.454235 6.804460 11.093921 6.153109 6.665269 44 H 8.042137 6.160214 6.756823 4.640646 3.128827 45 H 4.446119 8.707987 12.661338 7.039740 8.055950 46 H 4.891284 7.368328 10.096529 3.867773 5.866024 47 H 6.788082 10.848354 14.510091 8.485795 9.698877 48 H 7.106960 9.826717 12.352719 6.131583 7.994550 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663833 12.730638 0.000000 10 C 3.197276 2.982266 4.422402 10.315733 0.000000 11 C 2.488972 4.473403 5.862003 10.038161 1.558814 12 C 3.532731 2.428374 3.602885 10.317862 1.548875 13 C 4.647933 3.362828 4.199108 11.764855 1.535959 14 C 3.030560 5.405565 6.924613 10.115395 2.552608 15 C 1.295926 4.929142 6.480435 8.866422 2.545180 16 C 5.505953 4.193968 4.366867 12.869800 2.575183 17 C 5.471199 3.661120 4.525564 12.154467 2.547077 18 C 1.378694 6.016325 7.784961 6.865581 4.404422 19 C 6.838839 5.091033 4.839923 14.169362 3.864693 20 C 6.810638 4.649406 4.983361 13.511661 3.841329 21 C 6.033575 2.199837 1.321850 12.262891 3.532251 22 C 2.313115 6.493639 7.967135 7.770313 4.786894 23 C 7.377821 5.257286 5.110515 14.437724 4.329266 24 C 2.456037 6.720773 8.646518 5.390157 5.504964 25 C 6.433112 1.322148 1.354853 11.768148 4.084454 26 C 3.735056 7.952296 9.793095 4.831894 6.808665 27 C 2.834903 6.440436 8.542249 4.834451 5.529399 28 C 4.871593 8.793502 10.714936 3.509022 7.898505 29 C 4.217822 7.448526 9.580818 3.511581 6.821630 30 C 5.066451 8.570410 10.619594 2.595380 7.905917 31 C 6.468036 9.698402 11.763416 1.159612 9.226413 32 H 3.327087 4.964034 5.975631 10.936278 2.141834 33 H 2.941012 2.716486 4.200883 9.325713 2.162368 34 H 3.963715 3.304068 3.917954 10.955850 2.197212 35 H 2.798401 5.327319 7.104897 9.326701 2.824712 36 H 4.063833 5.509702 6.830687 11.074529 2.769644 37 H 3.273945 6.411381 7.882711 10.188201 3.500171 38 H 3.758885 2.000149 4.091338 9.619185 1.934404 39 H 5.238668 3.566871 4.853729 11.448876 2.708103 40 H 7.575191 5.908134 5.357150 15.012318 4.726864 41 H 7.550846 5.240323 5.595406 13.920324 4.710303 42 H 6.355535 3.227542 2.150854 12.858455 3.921039 43 H 3.355244 7.340097 8.712075 7.736556 5.803123 44 H 7.158299 2.101010 2.148987 11.969062 4.924221 45 H 4.091358 8.411444 10.104183 5.634151 7.119310 46 H 2.461070 5.629303 7.798281 5.654204 4.722920 47 H 5.835866 9.773891 11.635182 3.488797 8.888255 48 H 4.850071 7.532954 9.720990 3.493037 7.133056 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173012 3.085691 1.393390 3.859423 4.490456 17 C 3.557834 3.644796 1.394750 3.618241 4.906228 18 C 3.671335 4.390769 5.883862 4.290997 2.217237 19 C 4.450756 4.387593 2.448620 4.880435 5.828771 20 C 4.735820 4.804303 2.438019 4.683213 6.161377 21 C 4.826923 2.529375 3.452457 6.031746 5.404834 22 C 3.915544 4.534746 6.174737 4.771416 2.436475 23 C 5.073290 5.078185 2.793414 5.202019 6.525057 24 C 4.936922 5.496857 7.012081 5.346371 3.584050 25 C 5.612071 3.472980 4.080621 6.529612 6.168958 26 C 6.158957 6.675971 8.318082 6.586642 4.723079 27 C 5.214416 5.678880 6.994706 5.425114 4.119272 28 C 7.350359 7.785777 9.413005 7.668703 5.971555 29 C 6.575383 6.946469 8.261462 6.692271 5.504191 30 C 7.531143 7.905142 9.390066 7.716532 6.299791 31 C 8.911608 9.227541 10.690918 9.029890 7.717183 32 H 1.093884 2.827329 2.628897 2.152376 2.111176 33 H 2.842752 1.091791 3.461502 4.175633 2.618880 34 H 2.743003 1.089171 2.866598 4.223856 3.054089 35 H 2.164646 4.179447 3.549311 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419338 2.720799 3.771887 3.750698 39 H 3.737920 3.885605 2.128408 3.606941 4.928006 40 H 5.167163 5.066205 3.424111 5.667724 6.473079 41 H 5.614697 5.714454 3.422377 5.379477 7.016629 42 H 4.981807 2.865564 3.745365 6.269513 5.555497 43 H 4.951032 5.405473 7.173816 5.815565 3.496365 44 H 6.468585 4.456013 4.879431 7.253677 7.021181 45 H 6.341022 6.897350 8.601455 6.865040 4.848796 46 H 4.564512 5.031215 6.130404 4.701223 3.713344 47 H 8.288517 8.712980 10.405921 8.628121 6.867542 48 H 7.040397 7.345941 8.495968 7.042671 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491762 4.159101 6.818426 4.215569 4.791870 22 C 6.646800 7.273685 1.367406 8.001196 8.542297 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890915 7.762435 1.475678 9.245007 9.135362 25 C 4.666044 4.190040 7.299440 5.280027 4.851728 26 C 9.115344 9.127096 2.510762 10.481139 10.494479 27 C 8.058940 7.517312 2.482092 9.366387 8.896023 28 C 10.301880 10.113300 3.780892 11.660630 11.493868 29 C 9.375994 8.681285 3.761776 10.665402 10.048623 30 C 10.420920 9.916494 4.270238 11.746660 11.294461 31 C 11.767717 11.135093 5.705980 13.078523 12.502733 32 H 2.754504 3.835486 4.311138 3.979369 4.804535 33 H 4.136649 4.474072 3.596608 5.461206 5.726623 34 H 2.925427 4.168172 4.666872 4.207786 5.167319 35 H 4.583815 3.832189 4.100553 5.607207 4.993662 36 H 3.406233 2.990241 5.353784 4.191216 3.845352 37 H 4.579313 4.618848 4.323576 5.545389 5.575180 38 H 3.999828 2.888769 4.900290 5.050717 4.202136 39 H 3.348938 1.083057 6.579391 3.865514 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389168 4.640257 7.065922 4.039972 5.153785 43 H 7.562939 8.310613 2.211318 8.906862 9.566121 44 H 5.551201 4.730319 8.029455 6.047699 5.283387 45 H 9.255998 9.530185 2.741044 10.622080 10.870137 46 H 7.278568 6.543914 2.668203 8.543995 7.914405 47 H 11.243197 11.149542 4.656573 12.609545 12.527831 48 H 9.700020 8.750822 4.629251 10.935670 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867601 0.000000 23 C 4.793918 8.835906 0.000000 24 C 7.817032 2.539588 9.776611 0.000000 25 C 2.088616 7.704298 5.338476 7.997322 0.000000 26 C 8.938983 3.035940 11.084370 1.399933 9.195453 27 C 7.884303 3.763271 9.710483 1.399827 7.702760 28 C 9.965338 4.416114 12.180647 2.421252 10.009217 29 C 9.027894 4.946907 10.939488 2.420815 8.652384 30 C 10.007009 5.211784 12.117222 2.794779 9.764397 31 C 11.236809 6.623736 13.388200 4.230547 10.841766 32 H 4.831095 4.224017 4.836647 5.693119 5.969599 33 H 3.243404 3.829498 6.113357 4.585558 3.882362 34 H 2.647156 4.489173 5.156181 5.921542 4.135070 35 H 6.336590 4.874081 5.750345 4.904302 6.507989 36 H 6.022268 5.793400 4.349345 6.405495 6.493233 37 H 6.910327 4.662606 5.961437 5.391940 7.551032 38 H 3.710288 5.646803 5.099106 5.568628 3.194229 39 H 4.615850 7.252675 3.371002 7.380103 4.214255 40 H 4.697753 8.506257 2.160709 9.964717 6.002144 41 H 5.603669 9.413101 2.143075 9.806596 5.336364 42 H 1.080393 6.910514 4.872185 8.184725 3.148067 43 H 7.604658 1.079786 9.805189 2.944073 8.506696 44 H 3.132450 8.545005 5.901582 8.591553 1.080254 45 H 9.156186 2.749302 11.340012 2.161333 9.637423 46 H 7.197649 4.021167 8.793297 2.144979 6.899020 47 H 10.865019 5.081478 13.177752 3.404591 10.970312 48 H 9.296430 5.885196 11.079637 3.404221 8.682644 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519128 8.387942 33 H 5.726492 4.789532 6.796232 6.025020 6.925644 34 H 6.987002 6.324527 8.191617 7.632523 8.477414 35 H 6.201689 4.737541 7.149394 5.917428 7.029264 36 H 7.666855 6.402976 8.731522 7.639924 8.721932 37 H 6.497215 5.641529 7.608478 6.888014 7.781192 38 H 6.926353 5.151295 7.762809 6.223352 7.459312 39 H 8.772869 6.957406 9.651411 8.028820 9.322660 40 H 11.143024 10.193600 12.371248 11.519815 12.545818 41 H 11.188286 9.440394 12.115182 10.514605 11.810777 42 H 9.238869 8.418562 10.348221 9.620570 10.522999 43 H 2.934095 4.300161 4.263565 5.301773 5.288122 44 H 9.792650 8.146972 10.498740 8.976917 10.127220 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238701 3.322200 0.000000 34 H 9.841015 2.599021 1.779351 0.000000 35 H 8.278142 3.058740 4.261118 4.720134 0.000000 36 H 10.008267 2.496808 4.737950 4.537815 1.776506 37 H 9.099708 2.478569 4.893221 4.857086 1.774729 38 H 8.624283 4.034606 2.557309 3.475648 3.466688 39 H 10.472436 4.285708 4.507767 4.622783 3.501483 40 H 13.904331 4.514572 6.141127 4.681948 6.487693 41 H 12.955640 5.777862 6.575294 6.168813 5.545193 42 H 11.801545 4.751552 3.639203 2.544054 6.733994 43 H 6.629018 5.160646 4.661179 5.263395 5.932400 44 H 11.108824 6.907182 4.771608 5.186596 7.116741 45 H 4.584772 6.835422 5.986986 7.042448 6.638834 46 H 4.601055 5.573719 4.243894 5.789899 3.927048 47 H 2.673484 8.952191 7.713051 9.051024 8.152392 48 H 2.675298 8.048725 6.475259 8.136752 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807583 0.000000 39 H 3.114192 4.662198 2.413470 0.000000 40 H 5.007809 6.207913 6.026119 4.947820 0.000000 41 H 4.500216 6.268650 4.752591 2.497633 4.296163 42 H 6.248688 7.041154 4.525514 5.267159 4.289706 43 H 6.833331 5.630712 6.634499 8.310794 9.344196 44 H 7.180136 8.307864 3.719395 4.592611 6.800076 45 H 7.953060 6.665708 7.481921 9.286306 11.196326 46 H 5.601857 5.076276 4.192832 5.928585 9.423362 47 H 9.703375 8.498834 8.809615 10.713115 13.283105 48 H 7.904873 7.330860 6.277397 7.993177 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456074 7.579681 0.000000 44 H 5.570319 4.163439 9.350202 0.000000 45 H 11.633140 9.333758 2.299872 10.316057 0.000000 46 H 8.415278 7.800393 4.763201 7.314302 4.292755 47 H 13.169178 11.201624 4.722875 11.469439 2.457480 48 H 10.449411 9.982974 6.317878 8.883989 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6405271458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5983562174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2848 221. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2803 2461. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000141 -0.000001843 -0.000001210 2 9 0.000000152 -0.000001299 -0.000000432 3 9 -0.000000212 0.000000938 -0.000000284 4 8 -0.000000057 0.000000906 0.000000251 5 7 -0.000000034 -0.000000379 0.000001758 6 7 -0.000000078 -0.000000160 -0.000000683 7 7 -0.000000040 0.000000303 0.000002046 8 7 0.000000124 -0.000000504 0.000002791 9 7 -0.000000275 0.000001138 0.000000403 10 6 -0.000000081 0.000000019 0.000000025 11 6 0.000000062 -0.000000095 -0.000001100 12 6 0.000000001 -0.000000871 0.000000610 13 6 -0.000000031 0.000000336 0.000000015 14 6 -0.000000065 0.000000708 -0.000001602 15 6 0.000000168 -0.000000685 -0.000001012 16 6 0.000000173 -0.000000328 -0.000000304 17 6 0.000000016 0.000001212 0.000000108 18 6 0.000000151 -0.000000746 -0.000000778 19 6 -0.000000189 -0.000000180 -0.000000504 20 6 -0.000000220 0.000001419 -0.000000018 21 6 0.000000034 -0.000001044 0.000001911 22 6 0.000000103 -0.000001724 -0.000000991 23 6 0.000000187 0.000000734 -0.000000051 24 6 0.000000024 -0.000000369 -0.000000597 25 6 -0.000000025 0.000000209 0.000002747 26 6 -0.000000042 -0.000000846 -0.000000810 27 6 -0.000000097 0.000000476 0.000000063 28 6 -0.000000050 -0.000000450 -0.000000556 29 6 -0.000000013 0.000000943 0.000000114 30 6 -0.000000132 0.000000403 -0.000000010 31 6 0.000000372 0.000000962 0.000000017 32 1 0.000000016 -0.000000853 -0.000001192 33 1 0.000000086 -0.000000772 0.000000786 34 1 0.000000091 -0.000001365 0.000000487 35 1 -0.000000089 0.000001157 -0.000001436 36 1 -0.000000105 0.000000919 -0.000001774 37 1 0.000000001 0.000000361 -0.000002428 38 1 0.000000017 0.000001009 0.000000935 39 1 -0.000000159 0.000001765 0.000000191 40 1 0.000000105 -0.000000731 -0.000000500 41 1 -0.000000139 0.000002178 0.000000145 42 1 0.000000090 -0.000001567 0.000001777 43 1 0.000000145 -0.000002299 -0.000001001 44 1 -0.000000102 0.000000848 0.000003327 45 1 0.000000125 -0.000001549 -0.000000957 46 1 -0.000000121 0.000000911 -0.000000072 47 1 0.000000083 -0.000000832 -0.000000583 48 1 -0.000000107 0.000001638 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000048 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= -5.14D-11 DEPred=-2.39D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00223 0.00281 0.00379 0.00515 0.00622 Eigenvalues --- 0.00801 0.01028 0.01227 0.01512 0.01634 Eigenvalues --- 0.01778 0.01865 0.02033 0.02099 0.02107 Eigenvalues --- 0.02150 0.02162 0.02177 0.02200 0.02210 Eigenvalues --- 0.02215 0.02225 0.02247 0.02257 0.02274 Eigenvalues --- 0.02286 0.02306 0.02348 0.02453 0.02507 Eigenvalues --- 0.02547 0.02861 0.03269 0.03754 0.03877 Eigenvalues --- 0.04913 0.05145 0.05521 0.05606 0.05634 Eigenvalues --- 0.05711 0.05919 0.06358 0.06405 0.07000 Eigenvalues --- 0.07766 0.08249 0.08454 0.09499 0.12623 Eigenvalues --- 0.13754 0.14487 0.15314 0.15931 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16023 Eigenvalues --- 0.16035 0.16172 0.16198 0.16523 0.17311 Eigenvalues --- 0.17962 0.19063 0.21149 0.21900 0.22468 Eigenvalues --- 0.22751 0.22874 0.23419 0.23905 0.24134 Eigenvalues --- 0.24331 0.24621 0.24829 0.24993 0.25260 Eigenvalues --- 0.25344 0.25872 0.26261 0.27073 0.27904 Eigenvalues --- 0.28689 0.30054 0.30591 0.31501 0.31890 Eigenvalues --- 0.32651 0.33031 0.34036 0.34510 0.34608 Eigenvalues --- 0.34712 0.34826 0.34901 0.34958 0.35230 Eigenvalues --- 0.35453 0.35480 0.35505 0.35616 0.35697 Eigenvalues --- 0.35842 0.35947 0.36070 0.36124 0.36597 Eigenvalues --- 0.37396 0.41143 0.41470 0.42534 0.42660 Eigenvalues --- 0.43416 0.43820 0.44582 0.45851 0.46659 Eigenvalues --- 0.46671 0.47147 0.47513 0.47825 0.47865 Eigenvalues --- 0.48084 0.49693 0.50745 0.51919 0.52677 Eigenvalues --- 0.53347 0.54448 0.55879 0.56696 0.61536 Eigenvalues --- 0.63361 0.66611 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.12237919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22778676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 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-0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 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0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.674778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716863 2.594894 2 9 0 -3.549013 -0.961888 1.776659 3 9 0 -6.994109 -0.947350 -1.385870 4 8 0 -0.814747 0.224937 -1.275971 5 7 0 -2.101907 2.015404 0.698694 6 7 0 1.550929 -1.060917 0.252291 7 7 0 -1.836205 2.723543 -0.423173 8 7 0 -3.642115 3.569117 0.631605 9 7 0 8.616252 1.014742 -1.665552 10 6 0 -1.510493 -0.227555 -0.142383 11 6 0 -0.881036 -1.589882 0.279217 12 6 0 -1.350831 0.812438 0.994251 13 6 0 -2.997670 -0.432029 -0.467444 14 6 0 -0.814495 -2.562919 -0.902293 15 6 0 0.484314 -1.420831 0.894332 16 6 0 -3.942818 -0.785181 0.493552 17 6 0 -3.470371 -0.263528 -1.768786 18 6 0 2.651577 -0.990970 1.079624 19 6 0 -5.287139 -0.963905 0.218980 20 6 0 -4.810636 -0.433402 -2.097502 21 6 0 -3.185561 2.525975 1.302947 22 6 0 2.407050 -1.309675 2.386694 23 6 0 -5.697940 -0.780522 -1.092148 24 6 0 3.945299 -0.575426 0.504095 25 6 0 -2.786473 3.642792 -0.416286 26 6 0 5.143789 -0.717341 1.213528 27 6 0 3.978010 -0.023404 -0.781874 28 6 0 6.346648 -0.308176 0.660824 29 6 0 5.176113 0.387177 -1.344915 30 6 0 6.366446 0.247970 -0.623230 31 6 0 7.610796 0.671966 -1.200513 32 1 0 -1.537708 -2.008206 1.047572 33 1 0 -0.294334 1.072320 1.085263 34 1 0 -1.710219 0.424351 1.946365 35 1 0 -0.148924 -2.172574 -1.672749 36 1 0 -1.807663 -2.710407 -1.333203 37 1 0 -0.435143 -3.531218 -0.567386 38 1 0 -0.997091 1.175222 -1.371430 39 1 0 -2.754327 0.001199 -2.537038 40 1 0 -5.985198 -1.234270 1.000759 41 1 0 -5.166145 -0.300243 -3.111875 42 1 0 -3.593511 2.113606 2.214418 43 1 0 3.090657 -1.315288 3.222509 44 1 0 -2.856922 4.391237 -1.192054 45 1 0 5.146229 -1.162880 2.202337 46 1 0 3.049907 0.079674 -1.331675 47 1 0 7.271342 -0.422520 1.214936 48 1 0 5.194727 0.816514 -2.340224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066721 3.481435 6.087442 2.960043 0.000000 6 N 2.560455 5.323806 8.701388 3.096034 4.796482 7 N 5.960376 4.621187 6.403610 2.830843 1.353013 8 N 7.148889 4.674379 5.975328 4.776651 2.188781 9 N 9.351762 12.796466 15.735673 9.472028 11.021339 10 C 3.851074 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123269 6.368283 2.390936 3.829435 12 C 3.658197 2.931279 6.372473 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149418 6.405586 2.812788 5.018130 15 C 1.746808 4.154137 7.832644 3.017669 4.305175 16 C 5.227563 1.353762 3.587325 3.733146 3.357724 17 C 6.243756 3.614426 3.609843 2.744777 3.626938 18 C 2.535818 6.239713 9.955894 4.363789 5.637287 19 C 6.533471 2.333978 2.342982 4.863180 4.387723 20 C 7.389970 4.108542 2.353320 4.132246 4.599193 21 C 5.931039 3.538599 5.813670 4.191223 1.341681 22 C 1.716823 5.997314 10.136336 5.113719 5.851170 23 C 7.488397 3.588989 1.339461 4.989020 4.894464 24 C 3.983695 7.611405 11.107698 5.144634 6.581715 25 C 7.093359 5.156894 6.301880 4.038378 2.088110 26 C 4.710919 8.714455 12.415247 6.526074 7.760997 27 C 4.967478 8.005180 11.027506 4.824554 6.581354 28 C 6.084588 9.979806 13.511968 7.437806 8.762337 29 C 6.286459 9.364402 12.243241 5.993453 7.732855 30 C 6.762839 10.273244 13.435581 7.210834 8.751246 31 C 8.194580 11.665091 14.695570 8.437730 9.987413 32 H 2.779034 2.381532 6.067897 3.302795 4.077925 33 H 3.339743 3.899867 7.421088 2.562092 2.075130 34 H 3.327039 2.309030 6.395690 3.350386 2.059503 35 H 4.385497 4.992473 6.959888 2.519685 5.193944 36 H 4.792731 3.969995 5.478171 3.099258 5.152521 37 H 3.834295 4.668210 7.096923 3.841210 5.928413 38 H 5.211152 4.581485 6.361583 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324289 3.866864 40 H 6.940280 2.571228 2.606956 5.834925 5.072630 41 H 8.342753 5.191403 2.596015 4.751950 5.410380 42 H 5.805427 3.106811 5.821991 4.844730 2.128836 43 H 2.454235 6.804453 11.093919 6.153112 6.665274 44 H 8.042142 6.160211 6.756803 4.640644 3.128827 45 H 4.446119 8.707975 12.661339 7.039737 8.055924 46 H 4.891286 7.368333 10.096533 3.867784 5.866058 47 H 6.788082 10.848342 14.510091 8.485791 9.698855 48 H 7.106962 9.826720 12.352722 6.131588 7.994575 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663834 12.730645 0.000000 10 C 3.197275 2.982266 4.422396 10.315732 0.000000 11 C 2.488973 4.473403 5.861997 10.038161 1.558813 12 C 3.532729 2.428374 3.602884 10.317859 1.548875 13 C 4.647933 3.362826 4.199094 11.764854 1.535959 14 C 3.030563 5.405565 6.924604 10.115395 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505951 4.193966 4.366852 12.869798 2.575182 17 C 5.471201 3.661116 4.525543 12.154468 2.547077 18 C 1.378694 6.016327 7.784964 6.865582 4.404422 19 C 6.838838 5.091030 4.839902 14.169361 3.864693 20 C 6.810640 4.649401 4.983335 13.511662 3.841329 21 C 6.033573 2.199837 1.321850 12.262895 3.532245 22 C 2.313114 6.493644 7.967141 7.770316 4.786895 23 C 7.377822 5.257281 5.110490 14.437724 4.329265 24 C 2.456036 6.720775 8.646522 5.390158 5.504963 25 C 6.433112 1.322148 1.354853 11.768154 4.084450 26 C 3.735059 7.952282 9.793083 4.831895 6.808661 27 C 2.834899 6.440456 8.542273 4.834452 5.529403 28 C 4.871594 8.793489 10.714926 3.509023 7.898500 29 C 4.217819 7.448545 9.580841 3.511581 6.821633 30 C 5.066451 8.570412 10.619601 2.595381 7.905916 31 C 6.468037 9.698404 11.763424 1.159612 9.226412 32 H 3.327087 4.964035 5.975625 10.936277 2.141834 33 H 2.941010 2.716484 4.200885 9.325709 2.162367 34 H 3.963710 3.304068 3.917954 10.955844 2.197212 35 H 2.798404 5.327319 7.104890 9.326701 2.824711 36 H 4.063835 5.509699 6.830674 11.074529 2.769642 37 H 3.273949 6.411381 7.882703 10.188203 3.500171 38 H 3.758882 2.000150 4.091336 9.619180 1.934404 39 H 5.238672 3.566866 4.853710 11.448878 2.708103 40 H 7.575188 5.908131 5.357130 15.012316 4.726863 41 H 7.550849 5.240316 5.595379 13.920327 4.710303 42 H 6.355534 3.227543 2.150853 12.858460 3.921034 43 H 3.355244 7.340103 8.712084 7.736562 5.803124 44 H 7.158301 2.101011 2.148986 11.969070 4.924217 45 H 4.091364 8.411419 10.104157 5.634152 7.119305 46 H 2.461063 5.629343 7.798323 5.654204 4.722929 47 H 5.835868 9.773869 11.635161 3.488799 8.888249 48 H 4.850066 7.532984 9.721027 3.493037 7.133061 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859422 4.490454 17 C 3.557835 3.644794 1.394750 3.618243 4.906229 18 C 3.671335 4.390767 5.883862 4.290999 2.217238 19 C 4.450755 4.387592 2.448620 4.880435 5.828770 20 C 4.735821 4.804301 2.438019 4.683215 6.161379 21 C 4.826917 2.529375 3.452444 6.031739 5.404833 22 C 3.915543 4.534747 6.174736 4.771416 2.436475 23 C 5.073290 5.078183 2.793414 5.202021 6.525057 24 C 4.936922 5.496855 7.012081 5.346373 3.584050 25 C 5.612067 3.472980 4.080611 6.529606 6.168959 26 C 6.158960 6.675957 8.318079 6.586654 4.723081 27 C 5.214412 5.678890 6.994709 5.425103 4.119270 28 C 7.350361 7.785764 9.413002 7.668714 5.971556 29 C 6.575380 6.946477 8.261464 6.692262 5.504189 30 C 7.531142 7.905140 9.390066 7.716534 6.299791 31 C 8.911608 9.227539 10.690918 9.029891 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175632 2.618883 34 H 2.743002 1.089171 2.866600 4.223856 3.054087 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246901 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726858 38 H 3.222407 2.419336 2.720802 3.771886 3.750697 39 H 3.737921 3.885603 2.128408 3.606943 4.928009 40 H 5.167161 5.066204 3.424111 5.667723 6.473077 41 H 5.614698 5.714451 3.422377 5.379480 7.016631 42 H 4.981801 2.865565 3.745353 6.269506 5.555496 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468582 4.456012 4.879422 7.253672 7.021183 45 H 6.341029 6.897329 8.601452 6.865062 4.848801 46 H 4.564505 5.031239 6.130410 4.701199 3.713340 47 H 8.288521 8.712961 10.405917 8.628136 6.867544 48 H 7.040392 7.345956 8.495972 7.042653 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791234 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129553 2.423753 0.000000 21 C 3.491749 4.159084 6.818427 4.215551 4.791851 22 C 6.646796 7.273686 1.367406 8.001193 8.542298 23 C 2.365359 2.384782 8.629908 1.386162 1.385113 24 C 7.890913 7.762437 1.475678 9.245006 9.135364 25 C 4.666035 4.190025 7.299444 5.280014 4.851709 26 C 9.115339 9.127097 2.510762 10.481135 10.494481 27 C 8.058941 7.517315 2.482092 9.366389 8.896026 28 C 10.301875 10.113301 3.780893 11.660626 11.493869 29 C 9.375995 8.681288 3.761776 10.665404 10.048626 30 C 10.420918 9.916496 4.270238 11.746659 11.294463 31 C 11.767715 11.135095 5.705982 13.078523 12.502735 32 H 2.754502 3.835487 4.311137 3.979368 4.804535 33 H 4.136649 4.474069 3.596608 5.461205 5.726620 34 H 2.925428 4.168172 4.666866 4.207787 5.167319 35 H 4.583815 3.832192 4.100555 5.607208 4.993666 36 H 3.406232 2.990242 5.353785 4.191216 3.845354 37 H 4.579311 4.618849 4.323580 5.545389 5.575182 38 H 3.999831 2.888772 4.900288 5.050721 4.202140 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838073 2.163536 8.897333 3.398483 1.083084 42 H 3.389153 4.640241 7.065923 4.039953 5.153765 43 H 7.562935 8.310614 2.211319 8.906858 9.566121 44 H 5.551193 4.730304 8.029460 6.047687 5.283368 45 H 9.255992 9.530186 2.741045 10.622075 10.870139 46 H 7.278574 6.543919 2.668203 8.544000 7.914409 47 H 11.243190 11.149541 4.656573 12.609539 12.527832 48 H 9.700023 8.750826 4.629251 10.935673 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793897 8.835905 0.000000 24 C 7.817034 2.539589 9.776611 0.000000 25 C 2.088616 7.704305 5.338458 7.997326 0.000000 26 C 8.938969 3.035938 11.084369 1.399933 9.195440 27 C 7.884324 3.763274 9.710485 1.399827 7.702784 28 C 9.965327 4.416114 12.180646 2.421252 10.009207 29 C 9.027913 4.946910 10.939490 2.420815 8.652408 30 C 10.007012 5.211787 12.117223 2.794780 9.764403 31 C 11.236813 6.623739 13.388200 4.230548 10.841772 32 H 4.831090 4.224015 4.836646 5.693118 5.969596 33 H 3.243407 3.829503 6.113354 4.585555 3.882362 34 H 2.647157 4.489169 5.156181 5.921536 4.135070 35 H 6.336584 4.874082 5.750347 4.904304 6.507984 36 H 6.022257 5.793400 4.349347 6.405496 6.493223 37 H 6.910320 4.662606 5.961437 5.391943 7.551027 38 H 3.710286 5.646803 5.099109 5.568625 3.194228 39 H 4.615836 7.252678 3.371002 7.380107 4.214240 40 H 4.697737 8.506252 2.160709 9.964714 6.002132 41 H 5.603649 9.413102 2.143075 9.806599 5.336344 42 H 1.080393 6.910519 4.872163 8.184727 3.148066 43 H 7.604665 1.079786 9.805186 2.944076 8.506706 44 H 3.132449 8.545012 5.901564 8.591559 1.080254 45 H 9.156160 2.749298 11.340011 2.161333 9.637398 46 H 7.197686 4.021172 8.793301 2.144979 6.899064 47 H 10.864998 5.081476 13.177750 3.404591 10.970292 48 H 9.296460 5.885200 11.079640 3.404221 8.682681 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807076 6.140803 8.074822 7.519125 8.387941 33 H 5.726476 4.789545 6.796217 6.025029 6.925640 34 H 6.986984 6.324534 8.191601 7.632528 8.477408 35 H 6.201703 4.737528 7.149405 5.917417 7.029265 36 H 7.666867 6.402965 8.731532 7.639915 8.721933 37 H 6.497234 5.641514 7.608494 6.888002 7.781195 38 H 6.926342 5.151302 7.762797 6.223356 7.459308 39 H 8.772872 6.957411 9.651413 8.028824 9.322663 40 H 11.143018 10.193601 12.371242 11.519815 12.545816 41 H 11.188290 9.440398 12.115186 10.514609 11.810781 42 H 9.238856 8.418581 10.348210 9.620588 10.523003 43 H 2.934093 4.300168 4.263565 5.301780 5.288127 44 H 9.792639 8.147000 10.498730 8.976944 10.127228 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238697 3.322203 0.000000 34 H 9.841010 2.599024 1.779351 0.000000 35 H 8.278143 3.058740 4.261117 4.720133 0.000000 36 H 10.008267 2.496808 4.737949 4.537816 1.776506 37 H 9.099710 2.478569 4.893223 4.857086 1.774729 38 H 8.624279 4.034607 2.557302 3.475647 3.466688 39 H 10.472439 4.285709 4.507763 4.622783 3.501487 40 H 13.904330 4.514570 6.141126 4.681949 6.487693 41 H 12.955644 5.777863 6.575290 6.168813 5.545198 42 H 11.801550 4.751546 3.639208 2.544056 6.733988 43 H 6.629024 5.160644 4.661186 5.263392 5.932401 44 H 11.108833 6.907179 4.771608 5.186597 7.116737 45 H 4.584772 6.835428 5.986961 7.042422 6.638857 46 H 4.601056 5.573713 4.243923 5.789918 3.927018 47 H 2.673485 8.952194 7.713029 9.051001 8.152409 48 H 2.675298 8.048720 6.475275 8.136763 6.159121 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114194 4.662201 2.413473 0.000000 40 H 5.007809 6.207911 6.026122 4.947820 0.000000 41 H 4.500218 6.268652 4.752595 2.497633 4.296163 42 H 6.248677 7.041147 4.525512 5.267146 4.289686 43 H 6.833330 5.630711 6.634500 8.310798 9.344190 44 H 7.180126 8.307859 3.719395 4.592596 6.800064 45 H 7.953081 6.665741 7.481906 9.286310 11.196319 46 H 5.601834 5.076244 4.192851 5.928591 9.423366 47 H 9.703390 8.498858 8.809600 10.713118 13.283097 48 H 7.904855 7.330837 6.277408 7.993180 11.847304 41 42 43 44 45 41 H 0.000000 42 H 6.055513 0.000000 43 H 10.456076 7.579688 0.000000 44 H 5.570297 4.163438 9.350213 0.000000 45 H 11.633145 9.333733 2.299860 10.316033 0.000000 46 H 8.415281 7.800427 4.763210 7.314349 4.292756 47 H 13.169181 11.201604 4.722872 11.469420 2.457478 48 H 10.449415 9.983003 6.317886 8.884030 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410774073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989064409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2273 1743. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3275 558. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000224 -0.000001866 -0.000001070 2 9 0.000000100 -0.000001264 -0.000000348 3 9 0.000000049 0.000000952 -0.000000231 4 8 -0.000000102 0.000000884 0.000000327 5 7 0.000000060 -0.000000569 0.000001456 6 7 0.000000012 -0.000000227 -0.000000857 7 7 -0.000000209 0.000000195 0.000002157 8 7 -0.000000058 -0.000000425 0.000002757 9 7 0.000000136 0.000001236 0.000000257 10 6 0.000000056 0.000000177 -0.000000143 11 6 0.000000031 -0.000000386 -0.000000988 12 6 0.000000064 -0.000000656 0.000000814 13 6 0.000000011 0.000000268 0.000000023 14 6 -0.000000048 0.000000663 -0.000001654 15 6 -0.000000108 -0.000000603 -0.000001047 16 6 0.000000003 -0.000000354 -0.000000482 17 6 -0.000000151 0.000001209 0.000000000 18 6 0.000000208 -0.000000861 -0.000000592 19 6 0.000000054 -0.000000197 -0.000000268 20 6 0.000000057 0.000001479 -0.000000008 21 6 0.000000083 -0.000000871 0.000002153 22 6 0.000000043 -0.000001582 -0.000001089 23 6 -0.000000289 0.000000699 -0.000000186 24 6 -0.000000048 -0.000000365 -0.000000554 25 6 0.000000158 0.000000370 0.000002718 26 6 0.000000081 -0.000000932 -0.000000659 27 6 0.000000062 0.000000633 -0.000000183 28 6 0.000000222 -0.000000375 -0.000000761 29 6 0.000000060 0.000001014 0.000000145 30 6 0.000000110 0.000000453 -0.000000109 31 6 -0.000000691 0.000000673 0.000000439 32 1 0.000000058 -0.000000707 -0.000001322 33 1 0.000000039 -0.000000794 0.000000872 34 1 0.000000111 -0.000001394 0.000000444 35 1 -0.000000074 0.000001169 -0.000001482 36 1 -0.000000048 0.000000914 -0.000001758 37 1 -0.000000010 0.000000379 -0.000002399 38 1 -0.000000096 0.000000888 0.000000940 39 1 -0.000000151 0.000001762 0.000000213 40 1 0.000000033 -0.000000736 -0.000000502 41 1 -0.000000165 0.000002159 0.000000117 42 1 0.000000143 -0.000001666 0.000001754 43 1 0.000000165 -0.000002276 -0.000001018 44 1 -0.000000071 0.000000806 0.000003319 45 1 0.000000114 -0.000001629 -0.000001047 46 1 -0.000000077 0.000001003 0.000000015 47 1 -0.000000002 -0.000000934 -0.000000644 48 1 -0.000000149 0.000001683 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000092 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= 2.82D-11 DEPred=-7.67D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00223 0.00281 0.00379 0.00515 0.00622 Eigenvalues --- 0.00801 0.01028 0.01227 0.01512 0.01634 Eigenvalues --- 0.01778 0.01865 0.02033 0.02099 0.02107 Eigenvalues --- 0.02150 0.02162 0.02177 0.02200 0.02210 Eigenvalues --- 0.02215 0.02225 0.02247 0.02257 0.02274 Eigenvalues --- 0.02286 0.02306 0.02348 0.02453 0.02507 Eigenvalues --- 0.02547 0.02861 0.03269 0.03754 0.03877 Eigenvalues --- 0.04913 0.05145 0.05521 0.05606 0.05634 Eigenvalues --- 0.05711 0.05919 0.06358 0.06405 0.07000 Eigenvalues --- 0.07766 0.08249 0.08454 0.09499 0.12623 Eigenvalues --- 0.13754 0.14487 0.15314 0.15931 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16023 Eigenvalues --- 0.16035 0.16172 0.16198 0.16523 0.17311 Eigenvalues --- 0.17962 0.19063 0.21149 0.21900 0.22468 Eigenvalues --- 0.22751 0.22874 0.23419 0.23905 0.24134 Eigenvalues --- 0.24331 0.24621 0.24829 0.24993 0.25260 Eigenvalues --- 0.25344 0.25872 0.26261 0.27073 0.27904 Eigenvalues --- 0.28689 0.30054 0.30591 0.31501 0.31890 Eigenvalues --- 0.32651 0.33031 0.34036 0.34510 0.34608 Eigenvalues --- 0.34712 0.34826 0.34901 0.34958 0.35230 Eigenvalues --- 0.35453 0.35480 0.35505 0.35616 0.35697 Eigenvalues --- 0.35842 0.35947 0.36070 0.36124 0.36597 Eigenvalues --- 0.37396 0.41143 0.41470 0.42534 0.42660 Eigenvalues --- 0.43416 0.43820 0.44582 0.45851 0.46659 Eigenvalues --- 0.46671 0.47147 0.47513 0.47825 0.47865 Eigenvalues --- 0.48084 0.49693 0.50745 0.51919 0.52677 Eigenvalues --- 0.53347 0.54448 0.55879 0.56696 0.61536 Eigenvalues --- 0.63361 0.66611 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.32664607D-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: 0.18018 0.81982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.876301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716857 2.594897 2 9 0 -3.549015 -0.961881 1.776661 3 9 0 -6.994109 -0.947359 -1.385870 4 8 0 -0.814748 0.224932 -1.275972 5 7 0 -2.101906 2.015406 0.698688 6 7 0 1.550928 -1.060917 0.252292 7 7 0 -1.836204 2.723541 -0.423182 8 7 0 -3.642107 3.569126 0.631600 9 7 0 8.616251 1.014747 -1.665549 10 6 0 -1.510494 -0.227556 -0.142383 11 6 0 -0.881037 -1.589883 0.279221 12 6 0 -1.350831 0.812439 0.994248 13 6 0 -2.997671 -0.432031 -0.467444 14 6 0 -0.814496 -2.562923 -0.902287 15 6 0 0.484313 -1.420830 0.894335 16 6 0 -3.942819 -0.785180 0.493553 17 6 0 -3.470371 -0.263536 -1.768787 18 6 0 2.651576 -0.990968 1.079624 19 6 0 -5.287140 -0.963905 0.218981 20 6 0 -4.810636 -0.433413 -2.097503 21 6 0 -3.185555 2.525983 1.302944 22 6 0 2.407050 -1.309669 2.386696 23 6 0 -5.697941 -0.780529 -1.092148 24 6 0 3.945298 -0.575425 0.504096 25 6 0 -2.786469 3.642794 -0.416294 26 6 0 5.143792 -0.717369 1.213516 27 6 0 3.978005 -0.023374 -0.781861 28 6 0 6.346651 -0.308203 0.660813 29 6 0 5.176108 0.387209 -1.344901 30 6 0 6.366444 0.247973 -0.623229 31 6 0 7.610794 0.671969 -1.200510 32 1 0 -1.537709 -2.008204 1.047577 33 1 0 -0.294335 1.072320 1.085261 34 1 0 -1.710221 0.424356 1.946363 35 1 0 -0.148924 -2.172580 -1.672744 36 1 0 -1.807664 -2.710413 -1.333196 37 1 0 -0.435143 -3.531220 -0.567376 38 1 0 -0.997094 1.175217 -1.371435 39 1 0 -2.754327 0.001188 -2.537040 40 1 0 -5.985200 -1.234268 1.000761 41 1 0 -5.166144 -0.300259 -3.111877 42 1 0 -3.593504 2.113618 2.214416 43 1 0 3.090657 -1.315277 3.222510 44 1 0 -2.856917 4.391237 -1.192065 45 1 0 5.146234 -1.162933 2.202314 46 1 0 3.049899 0.079726 -1.331653 47 1 0 7.271348 -0.422569 1.214915 48 1 0 5.194719 0.816569 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743275 4.676589 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066720 3.481434 6.087446 2.960043 0.000000 6 N 2.560455 5.323808 8.701387 3.096034 4.796481 7 N 5.960375 4.621186 6.403612 2.830842 1.353013 8 N 7.148888 4.674382 5.975344 4.776654 2.188781 9 N 9.351760 12.796466 15.735673 9.472028 11.021335 10 C 3.851074 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123271 6.368282 2.390936 3.829436 12 C 3.658197 2.931278 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149421 6.405585 2.812788 5.018131 15 C 1.746808 4.154139 7.832644 3.017669 4.305174 16 C 5.227565 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239714 9.955893 4.363789 5.637286 19 C 6.533472 2.333978 2.342982 4.863180 4.387724 20 C 7.389970 4.108542 2.353320 4.132246 4.599197 21 C 5.931038 3.538602 5.813683 4.191225 1.341681 22 C 1.716823 5.997316 10.136336 5.113718 5.851169 23 C 7.488397 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611406 11.107697 5.144633 6.581714 25 C 7.093358 5.156894 6.301890 4.038379 2.088110 26 C 4.710919 8.714460 12.415246 6.526077 7.761008 27 C 4.967476 8.005177 11.027504 4.824550 6.581335 28 C 6.084588 9.979810 13.511968 7.437809 8.762346 29 C 6.286457 9.364398 12.243240 5.993449 7.732837 30 C 6.762838 10.273244 13.435580 7.210834 8.751243 31 C 8.194578 11.665091 14.695569 8.437730 9.987408 32 H 2.779035 2.381535 6.067895 3.302794 4.077925 33 H 3.339741 3.899865 7.421089 2.562092 2.075130 34 H 3.327040 2.309028 6.395690 3.350386 2.059503 35 H 4.385497 4.992475 6.959886 2.519686 5.193944 36 H 4.792731 3.969997 5.478170 3.099259 5.152523 37 H 3.834294 4.668213 7.096922 3.841210 5.928413 38 H 5.211153 4.581484 6.361581 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324289 3.866867 40 H 6.940282 2.571228 2.606956 5.834925 5.072632 41 H 8.342753 5.191402 2.596015 4.751950 5.410385 42 H 5.805425 3.106816 5.822006 4.844733 2.128836 43 H 2.454235 6.804455 11.093919 6.153111 6.665272 44 H 8.042141 6.160211 6.756813 4.640645 3.128827 45 H 4.446119 8.707982 12.661337 7.039741 8.055946 46 H 4.891284 7.368326 10.096531 3.867774 5.866024 47 H 6.788082 10.848349 14.510091 8.485795 9.698872 48 H 7.106961 9.826714 12.352721 6.131583 7.994548 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609551 10.663830 12.730635 0.000000 10 C 3.197275 2.982265 4.422399 10.315731 0.000000 11 C 2.488973 4.473403 5.862000 10.038162 1.558814 12 C 3.532729 2.428374 3.602885 10.317857 1.548875 13 C 4.647932 3.362826 4.199101 11.764854 1.535959 14 C 3.030562 5.405564 6.924609 10.115397 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545181 16 C 5.505952 4.193965 4.366859 12.869798 2.575183 17 C 5.471200 3.661118 4.525555 12.154468 2.547077 18 C 1.378694 6.016326 7.784962 6.865581 4.404422 19 C 6.838838 5.091030 4.839913 14.169361 3.864693 20 C 6.810639 4.649403 4.983350 13.511663 3.841329 21 C 6.033573 2.199837 1.321850 12.262887 3.532248 22 C 2.313115 6.493643 7.967138 7.770313 4.786895 23 C 7.377821 5.257283 5.110505 14.437724 4.329266 24 C 2.456036 6.720773 8.646518 5.390157 5.504963 25 C 6.433111 1.322148 1.354853 11.768147 4.084452 26 C 3.735057 7.952295 9.793094 4.831895 6.808664 27 C 2.834902 6.440436 8.542250 4.834451 5.529398 28 C 4.871593 8.793499 10.714934 3.509022 7.898503 29 C 4.217822 7.448526 9.580817 3.511581 6.821630 30 C 5.066451 8.570408 10.619593 2.595381 7.905916 31 C 6.468037 9.698400 11.763414 1.159612 9.226412 32 H 3.327087 4.964034 5.975628 10.936278 2.141834 33 H 2.941009 2.716485 4.200884 9.325706 2.162367 34 H 3.963711 3.304068 3.917954 10.955842 2.197212 35 H 2.798403 5.327318 7.104894 9.326703 2.824712 36 H 4.063834 5.509699 6.830681 11.074532 2.769643 37 H 3.273948 6.411380 7.882707 10.188205 3.500171 38 H 3.758883 2.000149 4.091337 9.619182 1.934404 39 H 5.238670 3.566869 4.853722 11.448879 2.708103 40 H 7.575189 5.908132 5.357140 15.012316 4.726863 41 H 7.550848 5.240319 5.595395 13.920327 4.710303 42 H 6.355532 3.227543 2.150854 12.858451 3.921037 43 H 3.355244 7.340101 8.712079 7.736557 5.803123 44 H 7.158299 2.101010 2.148986 11.969062 4.924219 45 H 4.091359 8.411442 10.104180 5.634152 7.119310 46 H 2.461069 5.629305 7.798283 5.654204 4.722919 47 H 5.835866 9.773888 11.635179 3.488798 8.888253 48 H 4.850070 7.532953 9.720991 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859424 4.490454 17 C 3.557834 3.644795 1.394750 3.618242 4.906228 18 C 3.671335 4.390767 5.883861 4.290999 2.217237 19 C 4.450755 4.387592 2.448620 4.880435 5.828770 20 C 4.735820 4.804302 2.438019 4.683213 6.161378 21 C 4.826921 2.529375 3.452452 6.031743 5.404834 22 C 3.915544 4.534746 6.174736 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202020 6.525057 24 C 4.936922 5.496854 7.012081 5.346372 3.584050 25 C 5.612069 3.472980 4.080615 6.529608 6.168958 26 C 6.158957 6.675966 8.318081 6.586645 4.723079 27 C 5.214416 5.678877 6.994706 5.425115 4.119272 28 C 7.350359 7.785772 9.413004 7.668706 5.971555 29 C 6.575383 6.946465 8.261461 6.692273 5.504191 30 C 7.531143 7.905138 9.390066 7.716535 6.299791 31 C 8.911608 9.227536 10.690918 9.029893 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743003 1.089171 2.866599 4.223856 3.054088 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720800 3.771887 3.750698 39 H 3.737920 3.885605 2.128408 3.606941 4.928008 40 H 5.167162 5.066204 3.424111 5.667724 6.473077 41 H 5.614697 5.714453 3.422377 5.379478 7.016629 42 H 4.981805 2.865564 3.745361 6.269511 5.555496 43 H 4.951032 5.405474 7.173816 5.815565 3.496365 44 H 6.468583 4.456012 4.879426 7.253674 7.021182 45 H 6.341023 6.897346 8.601454 6.865043 4.848796 46 H 4.564511 5.031214 6.130404 4.701222 3.713344 47 H 8.288517 8.712974 10.405920 8.628124 6.867542 48 H 7.040397 7.345937 8.495968 7.042671 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491756 4.159095 6.818425 4.215561 4.791863 22 C 6.646797 7.273686 1.367406 8.001193 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762436 1.475678 9.245006 9.135363 25 C 4.666039 4.190033 7.299442 5.280020 4.851719 26 C 9.115342 9.127097 2.510762 10.481137 10.494480 27 C 8.058938 7.517314 2.482092 9.366387 8.896024 28 C 10.301877 10.113301 3.780892 11.660628 11.493869 29 C 9.375993 8.681287 3.761776 10.665402 10.048626 30 C 10.420918 9.916495 4.270238 11.746659 11.294463 31 C 11.767715 11.135094 5.705981 13.078522 12.502735 32 H 2.754503 3.835486 4.311137 3.979367 4.804534 33 H 4.136649 4.474071 3.596607 5.461205 5.726622 34 H 2.925428 4.168172 4.666867 4.207786 5.167320 35 H 4.583816 3.832190 4.100554 5.607208 4.993664 36 H 3.406233 2.990241 5.353785 4.191217 3.845352 37 H 4.579313 4.618848 4.323578 5.545389 5.575180 38 H 3.999829 2.888771 4.900290 5.050719 4.202138 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389162 4.640252 7.065921 4.039965 5.153778 43 H 7.562936 8.310614 2.211318 8.906859 9.566121 44 H 5.551196 4.730312 8.029458 6.047692 5.283378 45 H 9.255996 9.530186 2.741044 10.622077 10.870137 46 H 7.278568 6.543916 2.668203 8.543995 7.914407 47 H 11.243194 11.149542 4.656573 12.609542 12.527832 48 H 9.700019 8.750824 4.629251 10.935670 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793910 8.835905 0.000000 24 C 7.817030 2.539588 9.776611 0.000000 25 C 2.088616 7.704302 5.338467 7.997323 0.000000 26 C 8.938979 3.035940 11.084370 1.399933 9.195452 27 C 7.884302 3.763271 9.710483 1.399827 7.702761 28 C 9.965334 4.416114 12.180646 2.421252 10.009216 29 C 9.027893 4.946907 10.939489 2.420815 8.652385 30 C 10.007006 5.211785 12.117223 2.794780 9.764397 31 C 11.236805 6.623737 13.388200 4.230547 10.841765 32 H 4.831093 4.224016 4.836645 5.693118 5.969597 33 H 3.243405 3.829502 6.113356 4.585554 3.882362 34 H 2.647156 4.489171 5.156181 5.921536 4.135070 35 H 6.336588 4.874082 5.750346 4.904304 6.507986 36 H 6.022263 5.793400 4.349346 6.405496 6.493227 37 H 6.910324 4.662606 5.961437 5.391943 7.551029 38 H 3.710287 5.646804 5.099108 5.568627 3.194228 39 H 4.615845 7.252677 3.371002 7.380106 4.214249 40 H 4.697745 8.506254 2.160709 9.964715 6.002138 41 H 5.603661 9.413101 2.143075 9.806598 5.336355 42 H 1.080393 6.910515 4.872177 8.184723 3.148066 43 H 7.604660 1.079786 9.805187 2.944074 8.506702 44 H 3.132449 8.545010 5.901573 8.591555 1.080254 45 H 9.156183 2.749302 11.340011 2.161333 9.637421 46 H 7.197649 4.021168 8.793298 2.144979 6.899023 47 H 10.865014 5.081478 13.177751 3.404590 10.970310 48 H 9.296429 5.885196 11.079639 3.404221 8.682645 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519128 8.387942 33 H 5.726488 4.789528 6.796226 6.025015 6.925638 34 H 6.986995 6.324522 8.191609 7.632518 8.477407 35 H 6.201692 4.737542 7.149397 5.917429 7.029267 36 H 7.666858 6.402976 8.731525 7.639925 8.721935 37 H 6.497219 5.641530 7.608483 6.888016 7.781196 38 H 6.926351 5.151294 7.762806 6.223350 7.459309 39 H 8.772872 6.957409 9.651413 8.028823 9.322663 40 H 11.143021 10.193599 12.371245 11.519813 12.545816 41 H 11.188288 9.440397 12.115185 10.514608 11.810780 42 H 9.238865 8.418561 10.348216 9.620568 10.522996 43 H 2.934095 4.300162 4.263565 5.301774 5.288123 44 H 9.792651 8.146975 10.498740 8.976919 10.127221 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238694 3.322202 0.000000 34 H 9.841008 2.599023 1.779351 0.000000 35 H 8.278145 3.058740 4.261117 4.720133 0.000000 36 H 10.008269 2.496808 4.737949 4.537816 1.776506 37 H 9.099712 2.478569 4.893222 4.857087 1.774729 38 H 8.624280 4.034606 2.557306 3.475647 3.466688 39 H 10.472439 4.285708 4.507765 4.622784 3.501485 40 H 13.904329 4.514570 6.141126 4.681948 6.487694 41 H 12.955643 5.777861 6.575292 6.168814 5.545195 42 H 11.801541 4.751550 3.639205 2.544055 6.733992 43 H 6.629019 5.160645 4.661183 5.263393 5.932400 44 H 11.108825 6.907180 4.771608 5.186596 7.116739 45 H 4.584772 6.835422 5.986982 7.042441 6.638838 46 H 4.601056 5.573718 4.243891 5.789896 3.927047 47 H 2.673484 8.952191 7.713045 9.051015 8.152396 48 H 2.675298 8.048724 6.475253 8.136747 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114192 4.662199 2.413472 0.000000 40 H 5.007810 6.207912 6.026120 4.947820 0.000000 41 H 4.500216 6.268650 4.752593 2.497633 4.296163 42 H 6.248684 7.041152 4.525513 5.267155 4.289698 43 H 6.833331 5.630712 6.634501 8.310797 9.344192 44 H 7.180131 8.307861 3.719395 4.592604 6.800069 45 H 7.953064 6.665714 7.481919 9.286308 11.196323 46 H 5.601856 5.076275 4.192831 5.928588 9.423361 47 H 9.703378 8.498840 8.809612 10.713118 13.283101 48 H 7.904873 7.330861 6.277395 7.993179 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055527 0.000000 43 H 10.456075 7.579683 0.000000 44 H 5.570309 4.163438 9.350209 0.000000 45 H 11.633142 9.333754 2.299871 10.316057 0.000000 46 H 8.415281 7.800393 4.763203 7.314306 4.292755 47 H 13.169180 11.201619 4.722874 11.469439 2.457479 48 H 10.449415 9.982972 6.317879 8.883991 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408959852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987250366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000157 -0.000001880 -0.000001139 2 9 0.000000105 -0.000001285 -0.000000417 3 9 -0.000000099 0.000000943 -0.000000262 4 8 -0.000000086 0.000000835 0.000000274 5 7 0.000000005 -0.000000471 0.000001688 6 7 -0.000000091 -0.000000191 -0.000000716 7 7 -0.000000091 0.000000278 0.000002080 8 7 0.000000054 -0.000000532 0.000002764 9 7 -0.000000115 0.000001171 0.000000356 10 6 -0.000000004 0.000000069 -0.000000045 11 6 0.000000051 -0.000000223 -0.000001014 12 6 0.000000089 -0.000000765 0.000000731 13 6 -0.000000007 0.000000284 -0.000000009 14 6 -0.000000053 0.000000668 -0.000001644 15 6 0.000000133 -0.000000598 -0.000001069 16 6 0.000000067 -0.000000369 -0.000000342 17 6 -0.000000083 0.000001218 0.000000051 18 6 0.000000105 -0.000000789 -0.000000784 19 6 -0.000000051 -0.000000183 -0.000000394 20 6 -0.000000112 0.000001449 -0.000000001 21 6 0.000000023 -0.000000915 0.000001994 22 6 0.000000081 -0.000001680 -0.000000995 23 6 -0.000000002 0.000000736 -0.000000118 24 6 0.000000032 -0.000000365 -0.000000539 25 6 0.000000010 0.000000348 0.000002760 26 6 0.000000025 -0.000000850 -0.000000724 27 6 -0.000000061 0.000000508 -0.000000079 28 6 0.000000040 -0.000000431 -0.000000516 29 6 -0.000000049 0.000000952 0.000000050 30 6 -0.000000054 0.000000402 -0.000000016 31 6 0.000000033 0.000000888 0.000000124 32 1 0.000000040 -0.000000765 -0.000001272 33 1 0.000000061 -0.000000782 0.000000841 34 1 0.000000100 -0.000001387 0.000000460 35 1 -0.000000082 0.000001163 -0.000001458 36 1 -0.000000079 0.000000917 -0.000001765 37 1 -0.000000009 0.000000374 -0.000002414 38 1 -0.000000045 0.000000980 0.000000936 39 1 -0.000000138 0.000001767 0.000000196 40 1 0.000000067 -0.000000735 -0.000000501 41 1 -0.000000151 0.000002173 0.000000130 42 1 0.000000123 -0.000001618 0.000001737 43 1 0.000000165 -0.000002295 -0.000000996 44 1 -0.000000083 0.000000816 0.000003317 45 1 0.000000122 -0.000001548 -0.000001007 46 1 -0.000000086 0.000000926 -0.000000039 47 1 0.000000060 -0.000000850 -0.000000603 48 1 -0.000000117 0.000001643 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000020 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 120 DE= -1.82D-12 DEPred=-4.88D-11 R= 3.73D-02 Trust test= 3.73D-02 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00223 0.00281 0.00379 0.00515 0.00622 Eigenvalues --- 0.00801 0.01028 0.01227 0.01512 0.01634 Eigenvalues --- 0.01778 0.01865 0.02033 0.02099 0.02107 Eigenvalues --- 0.02150 0.02162 0.02177 0.02200 0.02210 Eigenvalues --- 0.02215 0.02225 0.02247 0.02257 0.02274 Eigenvalues --- 0.02286 0.02306 0.02348 0.02453 0.02507 Eigenvalues --- 0.02547 0.02861 0.03269 0.03754 0.03877 Eigenvalues --- 0.04913 0.05145 0.05521 0.05606 0.05634 Eigenvalues --- 0.05711 0.05919 0.06358 0.06405 0.07000 Eigenvalues --- 0.07766 0.08249 0.08454 0.09499 0.12623 Eigenvalues --- 0.13754 0.14487 0.15314 0.15931 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16023 Eigenvalues --- 0.16035 0.16172 0.16198 0.16523 0.17311 Eigenvalues --- 0.17962 0.19063 0.21149 0.21900 0.22468 Eigenvalues --- 0.22751 0.22874 0.23419 0.23905 0.24134 Eigenvalues --- 0.24331 0.24621 0.24829 0.24993 0.25260 Eigenvalues --- 0.25344 0.25872 0.26261 0.27073 0.27904 Eigenvalues --- 0.28689 0.30054 0.30591 0.31501 0.31890 Eigenvalues --- 0.32651 0.33031 0.34036 0.34510 0.34608 Eigenvalues --- 0.34712 0.34826 0.34901 0.34958 0.35230 Eigenvalues --- 0.35453 0.35480 0.35505 0.35616 0.35697 Eigenvalues --- 0.35842 0.35947 0.36070 0.36124 0.36597 Eigenvalues --- 0.37396 0.41143 0.41470 0.42534 0.42660 Eigenvalues --- 0.43416 0.43820 0.44582 0.45851 0.46659 Eigenvalues --- 0.46671 0.47147 0.47513 0.47825 0.47865 Eigenvalues --- 0.48084 0.49693 0.50745 0.51919 0.52677 Eigenvalues --- 0.53347 0.54448 0.55879 0.56696 0.61536 Eigenvalues --- 0.63361 0.66611 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.21933337D-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: 0.89161 0.10839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -2.99277 D43 1.20657 0.00000 0.00000 0.00000 0.00000 1.20657 D44 -0.89974 0.00000 0.00000 0.00000 0.00000 -0.89974 D45 -0.88384 0.00000 0.00000 0.00000 0.00000 -0.88384 D46 -2.96768 -0.00000 0.00000 -0.00000 0.00000 -2.96768 D47 1.20920 -0.00000 0.00000 0.00000 0.00000 1.20920 D48 -3.05982 -0.00000 -0.00000 0.00000 0.00000 -3.05982 D49 0.07817 -0.00000 -0.00000 0.00000 0.00000 0.07817 D50 1.16152 -0.00000 -0.00000 0.00000 0.00000 1.16152 D51 -1.98367 -0.00000 -0.00000 0.00000 0.00000 -1.98367 D52 -0.95684 0.00000 -0.00000 0.00000 0.00000 -0.95684 D53 2.18115 0.00000 -0.00000 0.00000 0.00000 2.18115 D54 1.11782 -0.00000 0.00000 -0.00000 -0.00000 1.11782 D55 -0.98361 0.00000 0.00000 -0.00000 -0.00000 -0.98361 D56 -3.07331 -0.00000 0.00000 -0.00000 -0.00000 -3.07331 D57 -1.06846 0.00000 0.00000 -0.00000 -0.00000 -1.06846 D58 3.11330 0.00000 0.00000 -0.00000 -0.00000 3.11329 D59 1.02359 0.00000 0.00000 -0.00000 -0.00000 1.02359 D60 -3.12315 -0.00000 0.00000 -0.00000 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-0.00157 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D80 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00401 D86 -3.12287 0.00000 -0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93237 -0.00000 -0.00000 -0.00000 -0.00000 -2.93237 D90 0.21104 -0.00000 -0.00000 -0.00000 -0.00000 0.21104 D91 0.22475 -0.00000 -0.00000 0.00000 -0.00000 0.22474 D92 -2.91503 -0.00000 -0.00000 0.00000 -0.00000 -2.91503 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 -0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.765751D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716858 2.594897 2 9 0 -3.549016 -0.961879 1.776661 3 9 0 -6.994108 -0.947359 -1.385872 4 8 0 -0.814747 0.224933 -1.275972 5 7 0 -2.101906 2.015406 0.698689 6 7 0 1.550928 -1.060917 0.252292 7 7 0 -1.836204 2.723542 -0.423180 8 7 0 -3.642107 3.569125 0.631601 9 7 0 8.616250 1.014746 -1.665550 10 6 0 -1.510494 -0.227556 -0.142383 11 6 0 -0.881037 -1.589882 0.279221 12 6 0 -1.350831 0.812439 0.994249 13 6 0 -2.997671 -0.432031 -0.467444 14 6 0 -0.814496 -2.562922 -0.902287 15 6 0 0.484313 -1.420830 0.894335 16 6 0 -3.942820 -0.785179 0.493553 17 6 0 -3.470370 -0.263537 -1.768787 18 6 0 2.651576 -0.990968 1.079624 19 6 0 -5.287140 -0.963905 0.218980 20 6 0 -4.810635 -0.433414 -2.097504 21 6 0 -3.185556 2.525982 1.302944 22 6 0 2.407050 -1.309670 2.386696 23 6 0 -5.697940 -0.780529 -1.092150 24 6 0 3.945298 -0.575425 0.504095 25 6 0 -2.786468 3.642795 -0.416292 26 6 0 5.143792 -0.717366 1.213517 27 6 0 3.978005 -0.023377 -0.781863 28 6 0 6.346650 -0.308200 0.660813 29 6 0 5.176108 0.387206 -1.344903 30 6 0 6.366444 0.247973 -0.623229 31 6 0 7.610793 0.671969 -1.200511 32 1 0 -1.537709 -2.008203 1.047577 33 1 0 -0.294334 1.072320 1.085261 34 1 0 -1.710221 0.424355 1.946363 35 1 0 -0.148926 -2.172580 -1.672745 36 1 0 -1.807664 -2.710413 -1.333195 37 1 0 -0.435143 -3.531220 -0.567377 38 1 0 -0.997094 1.175217 -1.371434 39 1 0 -2.754325 0.001187 -2.537040 40 1 0 -5.985200 -1.234267 1.000759 41 1 0 -5.166143 -0.300260 -3.111879 42 1 0 -3.593505 2.113616 2.214416 43 1 0 3.090658 -1.315279 3.222510 44 1 0 -2.856916 4.391238 -1.192062 45 1 0 5.146234 -1.162927 2.202316 46 1 0 3.049899 0.079721 -1.331655 47 1 0 7.271347 -0.422564 1.214916 48 1 0 5.194719 0.816563 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066721 3.481433 6.087447 2.960044 0.000000 6 N 2.560455 5.323808 8.701386 3.096033 4.796481 7 N 5.960376 4.621185 6.403613 2.830843 1.353013 8 N 7.148889 4.674380 5.975344 4.776654 2.188781 9 N 9.351761 12.796466 15.735672 9.472027 11.021335 10 C 3.851075 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368282 2.390936 3.829436 12 C 3.658198 2.931278 6.372475 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149421 6.405584 2.812788 5.018131 15 C 1.746808 4.154140 7.832643 3.017669 4.305174 16 C 5.227565 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744777 3.626943 18 C 2.535818 6.239715 9.955893 4.363788 5.637286 19 C 6.533473 2.333978 2.342982 4.863179 4.387725 20 C 7.389970 4.108542 2.353320 4.132245 4.599198 21 C 5.931039 3.538600 5.813683 4.191225 1.341681 22 C 1.716823 5.997317 10.136336 5.113718 5.851169 23 C 7.488398 3.588989 1.339461 4.989019 4.894468 24 C 3.983694 7.611407 11.107697 5.144633 6.581714 25 C 7.093358 5.156893 6.301891 4.038380 2.088110 26 C 4.710919 8.714460 12.415246 6.526076 7.761007 27 C 4.967476 8.005178 11.027504 4.824549 6.581337 28 C 6.084588 9.979810 13.511968 7.437808 8.762345 29 C 6.286457 9.364399 12.243239 5.993449 7.732839 30 C 6.762838 10.273245 13.435580 7.210833 8.751243 31 C 8.194578 11.665091 14.695568 8.437729 9.987408 32 H 2.779035 2.381535 6.067895 3.302794 4.077925 33 H 3.339742 3.899865 7.421090 2.562092 2.075130 34 H 3.327040 2.309028 6.395691 3.350386 2.059503 35 H 4.385497 4.992475 6.959884 2.519685 5.193944 36 H 4.792731 3.969997 5.478169 3.099260 5.152523 37 H 3.834294 4.668215 7.096922 3.841209 5.928413 38 H 5.211154 4.581484 6.361582 0.972319 2.492376 39 H 6.448612 4.490774 4.494517 2.324289 3.866869 40 H 6.940283 2.571228 2.606956 5.834925 5.072631 41 H 8.342752 5.191402 2.596015 4.751949 5.410386 42 H 5.805426 3.106812 5.822005 4.844732 2.128836 43 H 2.454235 6.804457 11.093919 6.153111 6.665272 44 H 8.042142 6.160210 6.756815 4.640646 3.128827 45 H 4.446119 8.707983 12.661338 7.039740 8.055944 46 H 4.891284 7.368326 10.096530 3.867774 5.866027 47 H 6.788082 10.848349 14.510091 8.485794 9.698870 48 H 7.106961 9.826715 12.352719 6.131582 7.994550 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609551 10.663829 12.730636 0.000000 10 C 3.197275 2.982266 4.422399 10.315731 0.000000 11 C 2.488973 4.473403 5.862000 10.038161 1.558814 12 C 3.532729 2.428374 3.602885 10.317857 1.548875 13 C 4.647932 3.362827 4.199101 11.764853 1.535959 14 C 3.030562 5.405565 6.924609 10.115397 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545180 16 C 5.505952 4.193966 4.366858 12.869797 2.575183 17 C 5.471199 3.661120 4.525556 12.154466 2.547077 18 C 1.378694 6.016326 7.784962 6.865581 4.404422 19 C 6.838838 5.091031 4.839912 14.169361 3.864693 20 C 6.810638 4.649405 4.983352 13.511661 3.841329 21 C 6.033572 2.199837 1.321850 12.262888 3.532248 22 C 2.313115 6.493643 7.967139 7.770314 4.786894 23 C 7.377820 5.257284 5.110505 14.437723 4.329266 24 C 2.456036 6.720773 8.646518 5.390157 5.504963 25 C 6.433111 1.322148 1.354853 11.768146 4.084452 26 C 3.735057 7.952293 9.793092 4.831895 6.808664 27 C 2.834902 6.440438 8.542252 4.834451 5.529398 28 C 4.871593 8.793498 10.714933 3.509022 7.898503 29 C 4.217821 7.448527 9.580819 3.511581 6.821629 30 C 5.066451 8.570408 10.619593 2.595381 7.905915 31 C 6.468037 9.698399 11.763415 1.159612 9.226411 32 H 3.327087 4.964034 5.975627 10.936278 2.141834 33 H 2.941009 2.716485 4.200884 9.325706 2.162367 34 H 3.963711 3.304068 3.917954 10.955842 2.197212 35 H 2.798404 5.327319 7.104893 9.326704 2.824711 36 H 4.063835 5.509701 6.830681 11.074532 2.769643 37 H 3.273948 6.411381 7.882707 10.188204 3.500171 38 H 3.758883 2.000151 4.091338 9.619180 1.934404 39 H 5.238669 3.566871 4.853724 11.448877 2.708103 40 H 7.575189 5.908132 5.357139 15.012316 4.726863 41 H 7.550847 5.240322 5.595397 13.920325 4.710303 42 H 6.355532 3.227542 2.150854 12.858452 3.921036 43 H 3.355244 7.340102 8.712080 7.736558 5.803124 44 H 7.158299 2.101011 2.148986 11.969061 4.924219 45 H 4.091359 8.411439 10.104178 5.634152 7.119309 46 H 2.461068 5.629309 7.798286 5.654204 4.722920 47 H 5.835866 9.773885 11.635177 3.488798 8.888252 48 H 4.850070 7.532956 9.720994 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859423 4.490455 17 C 3.557833 3.644796 1.394750 3.618240 4.906228 18 C 3.671335 4.390767 5.883861 4.290999 2.217237 19 C 4.450755 4.387593 2.448620 4.880435 5.828770 20 C 4.735819 4.804303 2.438019 4.683212 6.161377 21 C 4.826920 2.529375 3.452451 6.031743 5.404834 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073290 5.078185 2.793414 5.202019 6.525057 24 C 4.936922 5.496854 7.012080 5.346373 3.584050 25 C 5.612069 3.472980 4.080616 6.529609 6.168959 26 C 6.158957 6.675965 8.318080 6.586646 4.723080 27 C 5.214415 5.678878 6.994706 5.425114 4.119271 28 C 7.350359 7.785771 9.413003 7.668707 5.971555 29 C 6.575383 6.946466 8.261461 6.692272 5.504191 30 C 7.531143 7.905137 9.390065 7.716535 6.299791 31 C 8.911608 9.227536 10.690917 9.029893 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743002 1.089171 2.866600 4.223856 3.054087 35 H 2.164646 4.179446 3.549311 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419338 2.720800 3.771886 3.750698 39 H 3.737919 3.885605 2.128408 3.606940 4.928007 40 H 5.167162 5.066204 3.424111 5.667724 6.473078 41 H 5.614696 5.714454 3.422377 5.379476 7.016628 42 H 4.981804 2.865564 3.745359 6.269509 5.555495 43 H 4.951032 5.405475 7.173816 5.815564 3.496365 44 H 6.468584 4.456012 4.879427 7.253675 7.021182 45 H 6.341023 6.897344 8.601454 6.865046 4.848797 46 H 4.564510 5.031216 6.130404 4.701220 3.713343 47 H 8.288518 8.712973 10.405920 8.628126 6.867543 48 H 7.040396 7.345939 8.495967 7.042670 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491755 4.159095 6.818425 4.215560 4.791864 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762436 1.475678 9.245006 9.135363 25 C 4.666039 4.190035 7.299442 5.280020 4.851722 26 C 9.115342 9.127096 2.510762 10.481137 10.494480 27 C 8.058938 7.517313 2.482092 9.366387 8.896023 28 C 10.301877 10.113300 3.780892 11.660628 11.493868 29 C 9.375993 8.681286 3.761776 10.665401 10.048624 30 C 10.420918 9.916494 4.270238 11.746659 11.294462 31 C 11.767715 11.135093 5.705981 13.078522 12.502733 32 H 2.754503 3.835485 4.311137 3.979368 4.804533 33 H 4.136649 4.474071 3.596607 5.461205 5.726622 34 H 2.925428 4.168173 4.666867 4.207787 5.167321 35 H 4.583815 3.832188 4.100555 5.607207 4.993661 36 H 3.406233 2.990240 5.353785 4.191216 3.845351 37 H 4.579313 4.618847 4.323578 5.545389 5.575179 38 H 3.999829 2.888771 4.900290 5.050719 4.202138 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389160 4.640251 7.065921 4.039963 5.153778 43 H 7.562937 8.310613 2.211318 8.906860 9.566120 44 H 5.551196 4.730314 8.029458 6.047693 5.283381 45 H 9.255996 9.530185 2.741044 10.622077 10.870137 46 H 7.278568 6.543915 2.668203 8.543995 7.914406 47 H 11.243193 11.149541 4.656573 12.609542 12.527831 48 H 9.700019 8.750823 4.629251 10.935669 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793909 8.835905 0.000000 24 C 7.817030 2.539588 9.776610 0.000000 25 C 2.088616 7.704303 5.338469 7.997323 0.000000 26 C 8.938978 3.035940 11.084369 1.399933 9.195450 27 C 7.884304 3.763271 9.710483 1.399827 7.702763 28 C 9.965334 4.416114 12.180646 2.421252 10.009214 29 C 9.027894 4.946908 10.939488 2.420815 8.652387 30 C 10.007006 5.211785 12.117222 2.794780 9.764397 31 C 11.236806 6.623737 13.388199 4.230547 10.841764 32 H 4.831092 4.224016 4.836645 5.693118 5.969597 33 H 3.243406 3.829502 6.113356 4.585554 3.882362 34 H 2.647157 4.489171 5.156182 5.921536 4.135070 35 H 6.336587 4.874082 5.750344 4.904305 6.507986 36 H 6.022263 5.793400 4.349345 6.405497 6.493229 37 H 6.910323 4.662605 5.961436 5.391942 7.551030 38 H 3.710288 5.646804 5.099108 5.568626 3.194229 39 H 4.615846 7.252676 3.371002 7.380105 4.214251 40 H 4.697744 8.506254 2.160709 9.964715 6.002137 41 H 5.603662 9.413101 2.143075 9.806597 5.336358 42 H 1.080393 6.910516 4.872176 8.184724 3.148067 43 H 7.604661 1.079786 9.805187 2.944074 8.506702 44 H 3.132450 8.545010 5.901574 8.591555 1.080254 45 H 9.156181 2.749302 11.340011 2.161333 9.637419 46 H 7.197653 4.021168 8.793298 2.144979 6.899027 47 H 10.865013 5.081478 13.177751 3.404590 10.970307 48 H 9.296432 5.885197 11.079637 3.404221 8.682647 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726486 4.789529 6.796225 6.025016 6.925638 34 H 6.986994 6.324523 8.191608 7.632518 8.477407 35 H 6.201694 4.737541 7.149399 5.917429 7.029267 36 H 7.666859 6.402976 8.731526 7.639925 8.721935 37 H 6.497220 5.641528 7.608484 6.888014 7.781196 38 H 6.926350 5.151294 7.762804 6.223350 7.459308 39 H 8.772871 6.957408 9.651412 8.028821 9.322661 40 H 11.143021 10.193599 12.371245 11.519813 12.545816 41 H 11.188287 9.440396 12.115183 10.514607 11.810779 42 H 9.238865 8.418563 10.348216 9.620570 10.522996 43 H 2.934095 4.300163 4.263565 5.301775 5.288123 44 H 9.792649 8.146977 10.498738 8.976921 10.127220 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238694 3.322202 0.000000 34 H 9.841008 2.599023 1.779351 0.000000 35 H 8.278146 3.058740 4.261117 4.720133 0.000000 36 H 10.008270 2.496808 4.737950 4.537816 1.776506 37 H 9.099712 2.478570 4.893222 4.857086 1.774729 38 H 8.624279 4.034606 2.557306 3.475648 3.466687 39 H 10.472438 4.285707 4.507766 4.622785 3.501482 40 H 13.904329 4.514570 6.141127 4.681949 6.487693 41 H 12.955642 5.777860 6.575293 6.168815 5.545192 42 H 11.801542 4.751548 3.639205 2.544055 6.733990 43 H 6.629020 5.160645 4.661184 5.263393 5.932401 44 H 11.108824 6.907181 4.771608 5.186597 7.116739 45 H 4.584772 6.835423 5.986980 7.042439 6.638841 46 H 4.601056 5.573717 4.243894 5.789898 3.927045 47 H 2.673484 8.952192 7.713043 9.051014 8.152398 48 H 2.675298 8.048724 6.475255 8.136748 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114191 4.662197 2.413472 0.000000 40 H 5.007810 6.207913 6.026120 4.947820 0.000000 41 H 4.500214 6.268648 4.752594 2.497633 4.296163 42 H 6.248682 7.041150 4.525514 5.267155 4.289695 43 H 6.833330 5.630711 6.634501 8.310796 9.344192 44 H 7.180132 8.307862 3.719396 4.592608 6.800069 45 H 7.953066 6.665716 7.481917 9.286307 11.196323 46 H 5.601854 5.076272 4.192832 5.928587 9.423361 47 H 9.703380 8.498841 8.809610 10.713116 13.283101 48 H 7.904872 7.330858 6.277395 7.993178 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055527 0.000000 43 H 10.456074 7.579684 0.000000 44 H 5.570313 4.163438 9.350209 0.000000 45 H 11.633141 9.333752 2.299870 10.316054 0.000000 46 H 8.415279 7.800396 4.763204 7.314310 4.292755 47 H 13.169179 11.201618 4.722874 11.469436 2.457479 48 H 10.449413 9.982975 6.317880 8.883994 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408672933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986963438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2868 1258. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 1 cycles NFock= 1 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 0.000000130 -0.000001808 -0.000001201 2 9 0.000000142 -0.000001354 -0.000000427 3 9 -0.000000082 0.000000958 -0.000000212 4 8 -0.000000062 0.000000948 0.000000264 5 7 0.000000067 -0.000000505 0.000001522 6 7 0.000000181 -0.000000210 -0.000000776 7 7 -0.000000108 0.000000221 0.000002063 8 7 0.000000047 -0.000000353 0.000002758 9 7 -0.000000075 0.000001193 0.000000389 10 6 0.000000002 0.000000073 -0.000000023 11 6 0.000000010 -0.000000188 -0.000001036 12 6 0.000000038 -0.000000721 0.000000703 13 6 -0.000000020 0.000000300 -0.000000121 14 6 -0.000000041 0.000000622 -0.000001692 15 6 -0.000000071 -0.000000710 -0.000000874 16 6 0.000000024 -0.000000353 -0.000000279 17 6 -0.000000075 0.000001253 0.000000070 18 6 0.000000133 -0.000000783 -0.000000691 19 6 0.000000000 -0.000000221 -0.000000336 20 6 -0.000000119 0.000001495 0.000000016 21 6 0.000000155 -0.000000921 0.000002111 22 6 0.000000132 -0.000001644 -0.000001080 23 6 -0.000000054 0.000000743 -0.000000239 24 6 -0.000000061 -0.000000367 -0.000000602 25 6 -0.000000059 0.000000135 0.000002723 26 6 0.000000014 -0.000000982 -0.000000770 27 6 -0.000000032 0.000000639 -0.000000041 28 6 0.000000064 -0.000000602 -0.000000484 29 6 -0.000000157 0.000001059 0.000000140 30 6 -0.000000080 0.000000445 -0.000000088 31 6 0.000000019 0.000000876 0.000000088 32 1 0.000000055 -0.000000782 -0.000001256 33 1 0.000000040 -0.000000783 0.000000835 34 1 0.000000095 -0.000001398 0.000000470 35 1 -0.000000063 0.000001163 -0.000001451 36 1 -0.000000062 0.000000930 -0.000001766 37 1 -0.000000026 0.000000372 -0.000002398 38 1 -0.000000058 0.000000925 0.000000964 39 1 -0.000000153 0.000001772 0.000000224 40 1 0.000000060 -0.000000755 -0.000000492 41 1 -0.000000162 0.000002187 0.000000137 42 1 0.000000103 -0.000001571 0.000001806 43 1 0.000000144 -0.000002271 -0.000001025 44 1 -0.000000089 0.000000806 0.000003315 45 1 0.000000134 -0.000001634 -0.000001033 46 1 -0.000000054 0.000001003 0.000000001 47 1 0.000000092 -0.000000928 -0.000000622 48 1 -0.000000117 0.000001725 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000142 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 Trust test= 0.00D+00 RLast= 8.27D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00223 0.00281 0.00379 0.00515 0.00622 Eigenvalues --- 0.00801 0.01028 0.01227 0.01512 0.01634 Eigenvalues --- 0.01778 0.01865 0.02033 0.02099 0.02107 Eigenvalues --- 0.02150 0.02162 0.02177 0.02200 0.02210 Eigenvalues --- 0.02215 0.02225 0.02247 0.02257 0.02274 Eigenvalues --- 0.02286 0.02306 0.02348 0.02453 0.02507 Eigenvalues --- 0.02547 0.02861 0.03269 0.03754 0.03877 Eigenvalues --- 0.04913 0.05145 0.05521 0.05606 0.05634 Eigenvalues --- 0.05711 0.05919 0.06358 0.06405 0.07000 Eigenvalues --- 0.07766 0.08249 0.08454 0.09499 0.12623 Eigenvalues --- 0.13754 0.14487 0.15314 0.15931 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16023 Eigenvalues --- 0.16035 0.16172 0.16198 0.16523 0.17311 Eigenvalues --- 0.17962 0.19063 0.21149 0.21900 0.22468 Eigenvalues --- 0.22751 0.22874 0.23419 0.23905 0.24134 Eigenvalues --- 0.24331 0.24621 0.24829 0.24993 0.25260 Eigenvalues --- 0.25344 0.25872 0.26261 0.27073 0.27904 Eigenvalues --- 0.28689 0.30054 0.30591 0.31501 0.31890 Eigenvalues --- 0.32651 0.33031 0.34036 0.34510 0.34608 Eigenvalues --- 0.34712 0.34826 0.34901 0.34958 0.35230 Eigenvalues --- 0.35453 0.35480 0.35505 0.35616 0.35697 Eigenvalues --- 0.35842 0.35947 0.36070 0.36124 0.36597 Eigenvalues --- 0.37396 0.41143 0.41470 0.42534 0.42660 Eigenvalues --- 0.43416 0.43820 0.44582 0.45851 0.46659 Eigenvalues --- 0.46671 0.47147 0.47513 0.47825 0.47865 Eigenvalues --- 0.48084 0.49693 0.50745 0.51919 0.52677 Eigenvalues --- 0.53347 0.54448 0.55879 0.56696 0.61536 Eigenvalues --- 0.63361 0.66611 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.07173491D-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: 0.08583 0.91417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 -0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 -0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 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0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 0.00000 -0.00000 2.21338 A57 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 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0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.066098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716859 2.594897 2 9 0 -3.549013 -0.961882 1.776662 3 9 0 -6.994110 -0.947357 -1.385867 4 8 0 -0.814748 0.224931 -1.275974 5 7 0 -2.101906 2.015406 0.698687 6 7 0 1.550928 -1.060917 0.252292 7 7 0 -1.836204 2.723540 -0.423184 8 7 0 -3.642107 3.569125 0.631598 9 7 0 8.616251 1.014749 -1.665546 10 6 0 -1.510494 -0.227557 -0.142384 11 6 0 -0.881037 -1.589883 0.279220 12 6 0 -1.350830 0.812439 0.994247 13 6 0 -2.997671 -0.432032 -0.467444 14 6 0 -0.814496 -2.562923 -0.902287 15 6 0 0.484313 -1.420830 0.894335 16 6 0 -3.942819 -0.785180 0.493554 17 6 0 -3.470372 -0.263536 -1.768786 18 6 0 2.651576 -0.990969 1.079624 19 6 0 -5.287140 -0.963905 0.218983 20 6 0 -4.810637 -0.433412 -2.097502 21 6 0 -3.185554 2.525983 1.302942 22 6 0 2.407049 -1.309671 2.386695 23 6 0 -5.697941 -0.780528 -1.092146 24 6 0 3.945298 -0.575425 0.504096 25 6 0 -2.786469 3.642793 -0.416297 26 6 0 5.143792 -0.717369 1.213517 27 6 0 3.978005 -0.023373 -0.781861 28 6 0 6.346651 -0.308203 0.660813 29 6 0 5.176108 0.387210 -1.344900 30 6 0 6.366445 0.247974 -0.623228 31 6 0 7.610794 0.671971 -1.200508 32 1 0 -1.537709 -2.008204 1.047576 33 1 0 -0.294333 1.072320 1.085259 34 1 0 -1.710219 0.424356 1.946362 35 1 0 -0.148925 -2.172581 -1.672745 36 1 0 -1.807664 -2.710413 -1.333196 37 1 0 -0.435143 -3.531221 -0.567377 38 1 0 -0.997094 1.175216 -1.371436 39 1 0 -2.754328 0.001189 -2.537040 40 1 0 -5.985199 -1.234268 1.000763 41 1 0 -5.166146 -0.300257 -3.111875 42 1 0 -3.593503 2.113618 2.214415 43 1 0 3.090657 -1.315279 3.222510 44 1 0 -2.856917 4.391235 -1.192067 45 1 0 5.146234 -1.162934 2.202314 46 1 0 3.049899 0.079727 -1.331653 47 1 0 7.271348 -0.422569 1.214916 48 1 0 5.194719 0.816571 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066721 3.481435 6.087445 2.960043 0.000000 6 N 2.560455 5.323806 8.701387 3.096034 4.796481 7 N 5.960377 4.621186 6.403611 2.830842 1.353013 8 N 7.148889 4.674383 5.975341 4.776653 2.188781 9 N 9.351760 12.796465 15.735674 9.472028 11.021333 10 C 3.851075 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123270 6.368282 2.390936 3.829436 12 C 3.658198 2.931279 6.372474 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149420 6.405586 2.812788 5.018131 15 C 1.746808 4.154137 7.832644 3.017669 4.305174 16 C 5.227564 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744777 3.626940 18 C 2.535818 6.239713 9.955893 4.363789 5.637286 19 C 6.533471 2.333978 2.342982 4.863179 4.387724 20 C 7.389969 4.108542 2.353320 4.132245 4.599196 21 C 5.931039 3.538603 5.813680 4.191225 1.341681 22 C 1.716823 5.997314 10.136335 5.113719 5.851169 23 C 7.488397 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611404 11.107697 5.144634 6.581713 25 C 7.093359 5.156895 6.301887 4.038379 2.088110 26 C 4.710919 8.714458 12.415247 6.526078 7.761008 27 C 4.967476 8.005176 11.027505 4.824550 6.581334 28 C 6.084588 9.979808 13.511969 7.437809 8.762345 29 C 6.286457 9.364397 12.243241 5.993450 7.732836 30 C 6.762838 10.273243 13.435581 7.210835 8.751241 31 C 8.194578 11.665089 14.695570 8.437731 9.987407 32 H 2.779035 2.381533 6.067895 3.302794 4.077926 33 H 3.339743 3.899866 7.421089 2.562092 2.075130 34 H 3.327040 2.309029 6.395690 3.350386 2.059503 35 H 4.385497 4.992474 6.959887 2.519685 5.193944 36 H 4.792731 3.969997 5.478171 3.099258 5.152523 37 H 3.834294 4.668212 7.096923 3.841209 5.928413 38 H 5.211154 4.581484 6.361581 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324289 3.866866 40 H 6.940281 2.571228 2.606956 5.834925 5.072632 41 H 8.342753 5.191402 2.596015 4.751949 5.410383 42 H 5.805426 3.106816 5.822004 4.844732 2.128836 43 H 2.454235 6.804454 11.093919 6.153112 6.665272 44 H 8.042143 6.160211 6.756810 4.640645 3.128827 45 H 4.446119 8.707981 12.661337 7.039742 8.055946 46 H 4.891284 7.368324 10.096531 3.867775 5.866022 47 H 6.788082 10.848347 14.510091 8.485796 9.698871 48 H 7.106961 9.826713 12.352722 6.131583 7.994546 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967695 2.255851 0.000000 9 N 7.609551 10.663829 12.730634 0.000000 10 C 3.197275 2.982265 4.422399 10.315731 0.000000 11 C 2.488973 4.473403 5.862000 10.038162 1.558814 12 C 3.532728 2.428374 3.602885 10.317855 1.548875 13 C 4.647932 3.362825 4.199100 11.764854 1.535959 14 C 3.030562 5.405564 6.924608 10.115399 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545181 16 C 5.505951 4.193965 4.366858 12.869797 2.575183 17 C 5.471200 3.661116 4.525552 12.154469 2.547077 18 C 1.378694 6.016326 7.784962 6.865582 4.404422 19 C 6.838838 5.091030 4.839912 14.169361 3.864693 20 C 6.810639 4.649402 4.983347 13.511664 3.841329 21 C 6.033572 2.199837 1.321850 12.262885 3.532248 22 C 2.313115 6.493644 7.967139 7.770313 4.786895 23 C 7.377821 5.257282 5.110502 14.437725 4.329266 24 C 2.456036 6.720773 8.646518 5.390157 5.504963 25 C 6.433111 1.322148 1.354853 11.768146 4.084451 26 C 3.735057 7.952295 9.793093 4.831895 6.808664 27 C 2.834902 6.440436 8.542249 4.834452 5.529398 28 C 4.871593 8.793499 10.714933 3.509022 7.898503 29 C 4.217822 7.448525 9.580816 3.511581 6.821629 30 C 5.066451 8.570408 10.619592 2.595381 7.905915 31 C 6.468037 9.698399 11.763413 1.159612 9.226412 32 H 3.327087 4.964034 5.975628 10.936278 2.141834 33 H 2.941008 2.716485 4.200884 9.325704 2.162367 34 H 3.963710 3.304068 3.917954 10.955840 2.197212 35 H 2.798404 5.327318 7.104893 9.326705 2.824711 36 H 4.063835 5.509699 6.830680 11.074533 2.769643 37 H 3.273948 6.411380 7.882707 10.188207 3.500171 38 H 3.758883 2.000149 4.091337 9.619181 1.934404 39 H 5.238671 3.566866 4.853719 11.448881 2.708103 40 H 7.575188 5.908132 5.357139 15.012315 4.726863 41 H 7.550849 5.240317 5.595391 13.920329 4.710303 42 H 6.355531 3.227542 2.150854 12.858449 3.921037 43 H 3.355244 7.340103 8.712080 7.736557 5.803124 44 H 7.158299 2.101011 2.148986 11.969061 4.924218 45 H 4.091359 8.411442 10.104180 5.634152 7.119310 46 H 2.461069 5.629304 7.798281 5.654204 4.722919 47 H 5.835866 9.773888 11.635178 3.488798 8.888253 48 H 4.850070 7.532952 9.720989 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859423 4.490454 17 C 3.557834 3.644795 1.394750 3.618243 4.906229 18 C 3.671335 4.390766 5.883861 4.290999 2.217237 19 C 4.450755 4.387592 2.448620 4.880435 5.828769 20 C 4.735820 4.804302 2.438019 4.683215 6.161378 21 C 4.826920 2.529375 3.452451 6.031743 5.404833 22 C 3.915543 4.534746 6.174736 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202020 6.525057 24 C 4.936923 5.496853 7.012081 5.346373 3.584050 25 C 5.612068 3.472980 4.080615 6.529608 6.168959 26 C 6.158957 6.675965 8.318081 6.586645 4.723079 27 C 5.214416 5.678875 6.994706 5.425116 4.119272 28 C 7.350359 7.785771 9.413004 7.668707 5.971555 29 C 6.575383 6.946463 8.261461 6.692274 5.504191 30 C 7.531143 7.905136 9.390066 7.716536 6.299791 31 C 8.911609 9.227534 10.690918 9.029894 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743003 1.089171 2.866599 4.223856 3.054087 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720800 3.771886 3.750699 39 H 3.737921 3.885604 2.128408 3.606942 4.928008 40 H 5.167161 5.066204 3.424111 5.667724 6.473077 41 H 5.614698 5.714452 3.422377 5.379479 7.016630 42 H 4.981804 2.865564 3.745360 6.269510 5.555495 43 H 4.951032 5.405475 7.173815 5.815564 3.496365 44 H 6.468583 4.456012 4.879425 7.253673 7.021182 45 H 6.341023 6.897345 8.601454 6.865044 4.848796 46 H 4.564511 5.031212 6.130404 4.701223 3.713344 47 H 8.288518 8.712973 10.405920 8.628125 6.867542 48 H 7.040397 7.345935 8.495968 7.042673 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491756 4.159093 6.818424 4.215560 4.791861 22 C 6.646796 7.273686 1.367406 8.001192 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890912 7.762437 1.475678 9.245005 9.135364 25 C 4.666038 4.190030 7.299442 5.280019 4.851716 26 C 9.115341 9.127098 2.510762 10.481136 10.494481 27 C 8.058938 7.517315 2.482092 9.366387 8.896026 28 C 10.301877 10.113302 3.780892 11.660628 11.493870 29 C 9.375992 8.681288 3.761776 10.665402 10.048627 30 C 10.420917 9.916497 4.270238 11.746659 11.294464 31 C 11.767714 11.135095 5.705981 13.078522 12.502736 32 H 2.754502 3.835486 4.311137 3.979367 4.804534 33 H 4.136649 4.474070 3.596606 5.461205 5.726621 34 H 2.925428 4.168172 4.666866 4.207787 5.167319 35 H 4.583815 3.832191 4.100555 5.607208 4.993665 36 H 3.406233 2.990242 5.353785 4.191217 3.845354 37 H 4.579312 4.618849 4.323579 5.545389 5.575181 38 H 3.999829 2.888771 4.900291 5.050719 4.202138 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389162 4.640250 7.065920 4.039964 5.153776 43 H 7.562935 8.310614 2.211318 8.906858 9.566121 44 H 5.551195 4.730309 8.029458 6.047691 5.283375 45 H 9.255995 9.530187 2.741044 10.622076 10.870138 46 H 7.278567 6.543917 2.668203 8.543995 7.914408 47 H 11.243193 11.149543 4.656573 12.609542 12.527832 48 H 9.700019 8.750825 4.629251 10.935670 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793907 8.835904 0.000000 24 C 7.817029 2.539588 9.776611 0.000000 25 C 2.088616 7.704303 5.338465 7.997323 0.000000 26 C 8.938979 3.035940 11.084370 1.399933 9.195452 27 C 7.884301 3.763271 9.710484 1.399827 7.702760 28 C 9.965333 4.416114 12.180647 2.421252 10.009216 29 C 9.027891 4.946908 10.939490 2.420815 8.652384 30 C 10.007004 5.211785 12.117223 2.794780 9.764396 31 C 11.236804 6.623737 13.388201 4.230547 10.841764 32 H 4.831093 4.224016 4.836645 5.693118 5.969597 33 H 3.243406 3.829502 6.113355 4.585553 3.882362 34 H 2.647157 4.489170 5.156181 5.921535 4.135070 35 H 6.336587 4.874082 5.750347 4.904305 6.507985 36 H 6.022263 5.793400 4.349347 6.405497 6.493226 37 H 6.910324 4.662605 5.961437 5.391943 7.551028 38 H 3.710287 5.646805 5.099108 5.568627 3.194228 39 H 4.615843 7.252678 3.371002 7.380107 4.214246 40 H 4.697745 8.506252 2.160709 9.964714 6.002137 41 H 5.603658 9.413102 2.143075 9.806599 5.336352 42 H 1.080393 6.910515 4.872175 8.184722 3.148067 43 H 7.604661 1.079786 9.805186 2.944074 8.506703 44 H 3.132450 8.545011 5.901570 8.591555 1.080254 45 H 9.156182 2.749302 11.340011 2.161333 9.637422 46 H 7.197648 4.021168 8.793299 2.144979 6.899022 47 H 10.865013 5.081478 13.177751 3.404590 10.970310 48 H 9.296427 5.885196 11.079639 3.404221 8.682643 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519128 8.387942 33 H 5.726486 4.789526 6.796224 6.025013 6.925636 34 H 6.986993 6.324520 8.191607 7.632515 8.477405 35 H 6.201693 4.737543 7.149399 5.917431 7.029268 36 H 7.666858 6.402977 8.731525 7.639926 8.721936 37 H 6.497220 5.641532 7.608484 6.888017 7.781197 38 H 6.926351 5.151294 7.762806 6.223350 7.459309 39 H 8.772873 6.957411 9.651414 8.028825 9.322664 40 H 11.143020 10.193598 12.371244 11.519813 12.545815 41 H 11.188290 9.440399 12.115186 10.514610 11.810782 42 H 9.238864 8.418559 10.348215 9.620566 10.522994 43 H 2.934095 4.300162 4.263565 5.301774 5.288123 44 H 9.792652 8.146975 10.498740 8.976919 10.127221 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238692 3.322203 0.000000 34 H 9.841006 2.599024 1.779351 0.000000 35 H 8.278147 3.058740 4.261116 4.720133 0.000000 36 H 10.008271 2.496808 4.737949 4.537816 1.776506 37 H 9.099714 2.478569 4.893222 4.857087 1.774729 38 H 8.624280 4.034606 2.557305 3.475647 3.466687 39 H 10.472441 4.285708 4.507765 4.622784 3.501486 40 H 13.904329 4.514569 6.141127 4.681948 6.487694 41 H 12.955645 5.777861 6.575292 6.168813 5.545197 42 H 11.801539 4.751549 3.639205 2.544055 6.733991 43 H 6.629019 5.160645 4.661184 5.263392 5.932401 44 H 11.108824 6.907180 4.771608 5.186597 7.116738 45 H 4.584772 6.835422 5.986982 7.042439 6.638839 46 H 4.601056 5.573718 4.243889 5.789894 3.927048 47 H 2.673484 8.952191 7.713044 9.051014 8.152397 48 H 2.675298 8.048724 6.475250 8.136745 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114193 4.662200 2.413471 0.000000 40 H 5.007811 6.207912 6.026120 4.947820 0.000000 41 H 4.500217 6.268651 4.752593 2.497633 4.296163 42 H 6.248684 7.041151 4.525513 5.267153 4.289697 43 H 6.833331 5.630711 6.634502 8.310798 9.344190 44 H 7.180129 8.307860 3.719395 4.592601 6.800068 45 H 7.953064 6.665714 7.481919 9.286309 11.196321 46 H 5.601857 5.076276 4.192831 5.928590 9.423361 47 H 9.703379 8.498841 8.809612 10.713119 13.283100 48 H 7.904874 7.330862 6.277394 7.993181 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055524 0.000000 43 H 10.456075 7.579683 0.000000 44 H 5.570305 4.163438 9.350211 0.000000 45 H 11.633143 9.333753 2.299871 10.316058 0.000000 46 H 8.415282 7.800391 4.763203 7.314306 4.292755 47 H 13.169181 11.201617 4.722874 11.469439 2.457479 48 H 10.449417 9.982970 6.317879 8.883990 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409569501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987859977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3517 3022. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 1 cycles NFock= 1 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 0.000000151 -0.000001845 -0.000001135 2 9 0.000000038 -0.000001215 -0.000000379 3 9 -0.000000048 0.000000882 -0.000000316 4 8 -0.000000031 0.000000901 0.000000306 5 7 -0.000000057 -0.000000583 0.000001616 6 7 -0.000000056 -0.000000240 -0.000000733 7 7 0.000000067 0.000000382 0.000002110 8 7 0.000000073 -0.000000534 0.000002792 9 7 -0.000000107 0.000001111 0.000000259 10 6 -0.000000014 0.000000068 -0.000000068 11 6 0.000000012 -0.000000225 -0.000000991 12 6 0.000000043 -0.000000771 0.000000701 13 6 -0.000000032 0.000000363 -0.000000010 14 6 -0.000000047 0.000000644 -0.000001678 15 6 0.000000095 -0.000000599 -0.000001044 16 6 0.000000053 -0.000000349 -0.000000342 17 6 -0.000000077 0.000001206 0.000000064 18 6 0.000000072 -0.000000771 -0.000000769 19 6 -0.000000026 -0.000000143 -0.000000370 20 6 -0.000000071 0.000001371 -0.000000014 21 6 -0.000000081 -0.000000994 0.000001909 22 6 0.000000115 -0.000001677 -0.000000980 23 6 -0.000000053 0.000000739 -0.000000125 24 6 0.000000032 -0.000000348 -0.000000521 25 6 0.000000014 0.000000400 0.000002874 26 6 0.000000058 -0.000000726 -0.000000651 27 6 -0.000000029 0.000000445 -0.000000177 28 6 0.000000031 -0.000000349 -0.000000486 29 6 -0.000000032 0.000000827 0.000000031 30 6 -0.000000032 0.000000412 -0.000000050 31 6 -0.000000045 0.000000894 0.000000220 32 1 0.000000064 -0.000000763 -0.000001276 33 1 0.000000059 -0.000000770 0.000000855 34 1 0.000000091 -0.000001405 0.000000443 35 1 -0.000000089 0.000001169 -0.000001462 36 1 -0.000000063 0.000000913 -0.000001751 37 1 -0.000000005 0.000000381 -0.000002411 38 1 -0.000000060 0.000000956 0.000000952 39 1 -0.000000123 0.000001745 0.000000206 40 1 0.000000052 -0.000000725 -0.000000506 41 1 -0.000000141 0.000002133 0.000000105 42 1 0.000000098 -0.000001629 0.000001719 43 1 0.000000170 -0.000002289 -0.000001009 44 1 -0.000000039 0.000000842 0.000003347 45 1 0.000000113 -0.000001500 -0.000000980 46 1 -0.000000075 0.000000887 -0.000000048 47 1 0.000000050 -0.000000812 -0.000000588 48 1 -0.000000118 0.000001591 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003347 RMS 0.000000911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000976 RMS 0.000000179 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 121 122 DE= 1.18D-11 DEPred=-1.07D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 8.67D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00239 0.00372 0.00402 0.00480 0.00657 Eigenvalues --- 0.00885 0.01190 0.01506 0.01559 0.01661 Eigenvalues --- 0.01836 0.02032 0.02093 0.02099 0.02135 Eigenvalues --- 0.02150 0.02163 0.02180 0.02205 0.02211 Eigenvalues --- 0.02216 0.02225 0.02252 0.02269 0.02284 Eigenvalues --- 0.02286 0.02339 0.02407 0.02496 0.02541 Eigenvalues --- 0.02795 0.03249 0.03458 0.03757 0.04707 Eigenvalues --- 0.04970 0.05439 0.05591 0.05633 0.05703 Eigenvalues --- 0.05910 0.06337 0.06379 0.06665 0.07741 Eigenvalues --- 0.08188 0.08436 0.09477 0.11260 0.13335 Eigenvalues --- 0.13985 0.14514 0.15324 0.15954 0.15998 Eigenvalues --- 0.15999 0.16005 0.16012 0.16019 0.16029 Eigenvalues --- 0.16038 0.16195 0.16245 0.16678 0.17386 Eigenvalues --- 0.18019 0.19106 0.21575 0.21904 0.22513 Eigenvalues --- 0.22789 0.22960 0.23514 0.23934 0.24143 Eigenvalues --- 0.24352 0.24822 0.24981 0.25203 0.25340 Eigenvalues --- 0.25810 0.26256 0.26790 0.27678 0.28313 Eigenvalues --- 0.29043 0.30437 0.31172 0.31608 0.32378 Eigenvalues --- 0.32774 0.33690 0.34503 0.34596 0.34629 Eigenvalues --- 0.34807 0.34894 0.34948 0.35224 0.35451 Eigenvalues --- 0.35465 0.35499 0.35615 0.35693 0.35839 Eigenvalues --- 0.35946 0.36046 0.36107 0.36561 0.37040 Eigenvalues --- 0.40280 0.41447 0.42427 0.42603 0.43117 Eigenvalues --- 0.43766 0.44581 0.45769 0.46594 0.46650 Eigenvalues --- 0.47136 0.47506 0.47814 0.47862 0.48076 Eigenvalues --- 0.49520 0.50657 0.51908 0.52665 0.53332 Eigenvalues --- 0.54413 0.55856 0.56539 0.61448 0.63132 Eigenvalues --- 0.66556 1.26103 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.90252296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38700367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.359037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716829 2.594912 2 9 0 -3.549037 -0.961869 1.776656 3 9 0 -6.994092 -0.947399 -1.385919 4 8 0 -0.814743 0.224945 -1.275954 5 7 0 -2.101920 2.015411 0.698703 6 7 0 1.550928 -1.060911 0.252298 7 7 0 -1.836207 2.723554 -0.423158 8 7 0 -3.642111 3.569140 0.631620 9 7 0 8.616250 1.014712 -1.665581 10 6 0 -1.510497 -0.227548 -0.142372 11 6 0 -0.881037 -1.589873 0.279235 12 6 0 -1.350846 0.812444 0.994264 13 6 0 -2.997670 -0.432031 -0.467447 14 6 0 -0.814495 -2.562916 -0.902270 15 6 0 0.484313 -1.420816 0.894346 16 6 0 -3.942827 -0.785179 0.493542 17 6 0 -3.470355 -0.263550 -1.768797 18 6 0 2.651577 -0.990957 1.079628 19 6 0 -5.287144 -0.963917 0.218955 20 6 0 -4.810614 -0.433441 -2.097528 21 6 0 -3.185569 2.525989 1.302957 22 6 0 2.407053 -1.309644 2.386702 23 6 0 -5.697930 -0.780555 -1.092181 24 6 0 3.945299 -0.575422 0.504092 25 6 0 -2.786465 3.642813 -0.416268 26 6 0 5.143797 -0.717386 1.213502 27 6 0 3.978001 -0.023359 -0.781860 28 6 0 6.346656 -0.308229 0.660791 29 6 0 5.176103 0.387215 -1.344906 30 6 0 6.366444 0.247959 -0.623245 31 6 0 7.610793 0.671944 -1.200535 32 1 0 -1.537709 -2.008192 1.047592 33 1 0 -0.294351 1.072326 1.085288 34 1 0 -1.710244 0.424356 1.946375 35 1 0 -0.148929 -2.172572 -1.672731 36 1 0 -1.807664 -2.710413 -1.333176 37 1 0 -0.435136 -3.531211 -0.567359 38 1 0 -0.997093 1.175229 -1.371417 39 1 0 -2.754304 0.001172 -2.537044 40 1 0 -5.985211 -1.234279 1.000728 41 1 0 -5.166111 -0.300299 -3.111908 42 1 0 -3.593525 2.113617 2.214424 43 1 0 3.090663 -1.315245 3.222515 44 1 0 -2.856903 4.391263 -1.192032 45 1 0 5.146243 -1.162961 2.202295 46 1 0 3.049891 0.079757 -1.331642 47 1 0 7.271357 -0.422612 1.214883 48 1 0 5.194711 0.816584 -2.340202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443049 0.000000 3 F 8.743285 4.676589 0.000000 4 O 4.605387 4.266535 6.290536 0.000000 5 N 5.066712 3.481425 6.087466 2.960044 0.000000 6 N 2.560455 5.323826 8.701379 3.096026 4.796492 7 N 5.960362 4.621180 6.403638 2.830846 1.353013 8 N 7.148881 4.674379 5.975397 4.776661 2.188781 9 N 9.351760 12.796487 15.735656 9.472020 11.021362 10 C 3.851072 2.894399 5.668722 1.404931 2.467398 11 C 2.836573 3.123281 6.368276 2.390936 3.829436 12 C 3.658190 2.931274 6.372483 2.405505 1.448654 13 C 5.009065 2.370808 4.132867 2.418775 2.855213 14 C 3.924395 4.149424 6.405562 2.812794 5.018133 15 C 1.746809 4.154157 7.832641 3.017661 4.305175 16 C 5.227580 1.353762 3.587325 3.733146 3.357727 17 C 6.243754 3.614426 3.609843 2.744777 3.626959 18 C 2.535818 6.239737 9.955890 4.363778 5.637294 19 C 6.533488 2.333978 2.342982 4.863179 4.387733 20 C 7.389971 4.108542 2.353320 4.132245 4.599218 21 C 5.931034 3.538595 5.813719 4.191229 1.341681 22 C 1.716823 5.997342 10.136341 5.113706 5.851168 23 C 7.488407 3.588989 1.339461 4.989020 4.894485 24 C 3.983694 7.611428 11.107690 5.144624 6.581728 25 C 7.093346 5.156891 6.301936 4.038387 2.088110 26 C 4.710919 8.714487 12.415243 6.526069 7.761032 27 C 4.967475 8.005192 11.027491 4.824539 6.581344 28 C 6.084589 9.979837 13.511962 7.437801 8.762373 29 C 6.286456 9.364414 12.243224 5.993440 7.732851 30 C 6.762837 10.273266 13.435568 7.210826 8.751265 31 C 8.194577 11.665112 14.695554 8.437722 9.987433 32 H 2.779039 2.381547 6.067897 3.302795 4.077921 33 H 3.339722 3.899862 7.421097 2.562094 2.075130 34 H 3.327041 2.309023 6.395697 3.350386 2.059502 35 H 4.385502 4.992475 6.959854 2.519688 5.193946 36 H 4.792734 3.969993 5.478142 3.099274 5.152527 37 H 3.834299 4.668223 7.096903 3.841213 5.928414 38 H 5.211142 4.581481 6.361584 0.972319 2.492378 39 H 6.448604 4.490774 4.494517 2.324289 3.866888 40 H 6.940304 2.571228 2.606957 5.834925 5.072637 41 H 8.342751 5.191402 2.596014 4.751949 5.410410 42 H 5.805425 3.106805 5.822039 4.844734 2.128835 43 H 2.454236 6.804484 11.093928 6.153097 6.665269 44 H 8.042127 6.160210 6.756866 4.640654 3.128827 45 H 4.446120 8.708014 12.661337 7.039733 8.055973 46 H 4.891282 7.368334 10.096513 3.867761 5.866022 47 H 6.788083 10.848379 14.510086 8.485789 9.698903 48 H 7.106959 9.826726 12.352700 6.131573 7.994557 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967705 2.255851 0.000000 9 N 7.609550 10.663846 12.730658 0.000000 10 C 3.197277 2.982269 4.422407 10.315734 0.000000 11 C 2.488972 4.473405 5.862007 10.038159 1.558814 12 C 3.532742 2.428374 3.602885 10.317883 1.548875 13 C 4.647931 3.362837 4.199122 11.764851 1.535959 14 C 3.030557 5.405572 6.924619 10.115385 2.552608 15 C 1.295926 4.929141 6.480437 8.866421 2.545180 16 C 5.505958 4.193971 4.366874 12.869804 2.575184 17 C 5.471188 3.661144 4.525596 12.154449 2.547077 18 C 1.378694 6.016324 7.784967 6.865581 4.404423 19 C 6.838840 5.091042 4.839942 14.169361 3.864694 20 C 6.810626 4.649433 4.983403 13.511640 3.841328 21 C 6.033585 2.199837 1.321850 12.262916 3.532253 22 C 2.313115 6.493632 7.967135 7.770313 4.786893 23 C 7.377815 5.257307 5.110551 14.437711 4.329267 24 C 2.456036 6.720777 8.646528 5.390157 5.504965 25 C 6.433116 1.322148 1.354853 11.768161 4.084460 26 C 3.735055 7.952307 9.793114 4.831895 6.808668 27 C 2.834904 6.440435 8.542252 4.834451 5.529398 28 C 4.871592 8.793514 10.714957 3.509022 7.898508 29 C 4.217823 7.448529 9.580824 3.511580 6.821630 30 C 5.066450 8.570420 10.619610 2.595380 7.905918 31 C 6.468036 9.698414 11.763434 1.159612 9.226415 32 H 3.327088 4.964034 5.975632 10.936277 2.141833 33 H 2.941025 2.716484 4.200880 9.325739 2.162367 34 H 3.963729 3.304068 3.917954 10.955876 2.197212 35 H 2.798400 5.327324 7.104901 9.326692 2.824709 36 H 4.063831 5.509713 6.830696 11.074522 2.769646 37 H 3.273937 6.411386 7.882717 10.188184 3.500172 38 H 3.758881 2.000154 4.091343 9.619182 1.934404 39 H 5.238651 3.566900 4.853764 11.448852 2.708103 40 H 7.575195 5.908140 5.357163 15.012322 4.726865 41 H 7.550829 5.240355 5.595457 13.920295 4.710303 42 H 6.355546 3.227542 2.150855 12.858485 3.921039 43 H 3.355244 7.340087 8.712072 7.736556 5.803122 44 H 7.158301 2.101010 2.148987 11.969068 4.924227 45 H 4.091356 8.411457 10.104205 5.634152 7.119314 46 H 2.461073 5.629294 7.798274 5.654203 4.722916 47 H 5.835864 9.773907 11.635208 3.488798 8.888259 48 H 4.850072 7.532954 9.720993 3.493036 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529297 0.000000 14 C 1.532056 3.908653 3.081557 0.000000 15 C 1.507025 2.892273 3.867348 2.493818 0.000000 16 C 3.173014 3.085691 1.393390 3.859417 4.490462 17 C 3.557827 3.644803 1.394751 3.618224 4.906220 18 C 3.671335 4.390779 5.883862 4.290995 2.217238 19 C 4.450756 4.387596 2.448620 4.880423 5.828775 20 C 4.735812 4.804311 2.438019 4.683191 6.161370 21 C 4.826924 2.529375 3.452466 6.031748 5.404838 22 C 3.915544 4.534749 6.174739 4.771415 2.436476 23 C 5.073286 5.078192 2.793415 5.202000 6.525056 24 C 4.936922 5.496872 7.012080 5.346366 3.584050 25 C 5.612075 3.472980 4.080635 6.529620 6.168958 26 C 6.158955 6.675990 8.318083 6.586632 4.723078 27 C 5.214417 5.678890 6.994701 5.425114 4.119272 28 C 7.350357 7.785798 9.413005 7.668693 5.971554 29 C 6.575383 6.946482 8.261456 6.692269 5.504191 30 C 7.531141 7.905160 9.390063 7.716525 6.299791 31 C 8.911606 9.227561 10.690915 9.029882 7.717182 32 H 1.093884 2.827322 2.628900 2.152376 2.111177 33 H 2.842750 1.091791 3.461504 4.175634 2.618880 34 H 2.743001 1.089170 2.866600 4.223853 3.054095 35 H 2.164646 4.179449 3.549298 1.090393 2.748822 36 H 2.171201 4.246902 2.712310 1.092620 3.446458 37 H 2.164334 4.705797 4.022621 1.092554 2.726854 38 H 3.222407 2.419339 2.720800 3.771892 3.750693 39 H 3.737911 3.885613 2.128409 3.606923 4.927994 40 H 5.167164 5.066206 3.424111 5.667714 6.473087 41 H 5.614687 5.714463 3.422377 5.379451 7.016618 42 H 4.981806 2.865563 3.745370 6.269510 5.555501 43 H 4.951032 5.405476 7.173819 5.815565 3.496366 44 H 6.468591 4.456013 4.879447 7.253689 7.021180 45 H 6.341019 6.897371 8.601458 6.865027 4.848794 46 H 4.564514 5.031218 6.130395 4.701229 3.713345 47 H 8.288514 8.713003 10.405923 8.628108 6.867541 48 H 7.040398 7.345951 8.495961 7.042672 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623596 6.791223 0.000000 19 C 1.383666 2.782515 7.985285 0.000000 20 C 2.755071 1.390403 8.129542 2.423753 0.000000 21 C 3.491766 4.159123 6.818436 4.215581 4.791899 22 C 6.646811 7.273679 1.367406 8.001207 8.542293 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890922 7.762424 1.475678 9.245011 9.135350 25 C 4.666052 4.190073 7.299441 5.280044 4.851769 26 C 9.115355 9.127086 2.510762 10.481147 10.494468 27 C 8.058941 7.517296 2.482092 9.366386 8.896005 28 C 10.301889 10.113288 3.780892 11.660636 11.493854 29 C 9.375995 8.681268 3.761775 10.665400 10.048604 30 C 10.420925 9.916479 4.270237 11.746662 11.294444 31 C 11.767721 11.135077 5.705980 13.078523 12.502714 32 H 2.754511 3.835485 4.311139 3.979373 4.804533 33 H 4.136650 4.474078 3.596618 5.461209 5.726630 34 H 2.925428 4.168178 4.666888 4.207790 5.167327 35 H 4.583804 3.832162 4.100553 5.607189 4.993630 36 H 3.406222 2.990225 5.353782 4.191198 3.845328 37 H 4.579312 4.618833 4.323569 5.545383 5.575160 38 H 3.999827 2.888775 4.900283 5.050719 4.202142 39 H 3.348938 1.083056 6.579376 3.865514 2.147202 40 H 2.151803 3.864851 8.640575 1.082387 3.408843 41 H 3.838072 2.163536 8.897316 3.398482 1.083084 42 H 3.389169 4.640274 7.065936 4.039982 5.153808 43 H 7.562953 8.310609 2.211318 8.906876 9.566118 44 H 5.551211 4.730356 8.029452 6.047719 5.283434 45 H 9.256012 9.530177 2.741044 10.622090 10.870128 46 H 7.278566 6.543896 2.668202 8.543989 7.914385 47 H 11.243208 11.149531 4.656573 12.609553 12.527818 48 H 9.700018 8.750804 4.629251 10.935663 10.086029 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793942 8.835910 0.000000 24 C 7.817047 2.539588 9.776606 0.000000 25 C 2.088616 7.704291 5.338509 7.997326 0.000000 26 C 8.939007 3.035942 11.084368 1.399933 9.195463 27 C 7.884312 3.763269 9.710472 1.399827 7.702757 28 C 9.965365 4.416116 12.180642 2.421252 10.009230 29 C 9.027907 4.946906 10.939476 2.420815 8.652385 30 C 10.007030 5.211784 12.117213 2.794779 9.764406 31 C 11.236833 6.623736 13.388189 4.230546 10.841777 32 H 4.831093 4.224018 4.836647 5.693119 5.969602 33 H 3.243403 3.829497 6.113363 4.585574 3.882359 34 H 2.647156 4.489184 5.156188 5.921562 4.135070 35 H 6.336591 4.874083 5.750318 4.904300 6.507995 36 H 6.022270 5.793400 4.349321 6.405492 6.493247 37 H 6.910328 4.662603 5.961421 5.391930 7.551039 38 H 3.710291 5.646793 5.099110 5.568622 3.194234 39 H 4.615874 7.252663 3.371002 7.380085 4.214294 40 H 4.697760 8.506274 2.160709 9.964726 6.002156 41 H 5.603703 9.413092 2.143075 9.806577 5.336415 42 H 1.080393 6.910524 4.872206 8.184744 3.148067 43 H 7.604661 1.079786 9.805195 2.944073 8.506687 44 H 3.132450 8.544994 5.901619 8.591552 1.080254 45 H 9.156214 2.749306 11.340012 2.161333 9.637437 46 H 7.197647 4.021164 8.793284 2.144979 6.899009 47 H 10.865050 5.081480 13.177749 3.404590 10.970329 48 H 9.296438 5.885194 11.079622 3.404221 8.682641 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454244 2.455531 1.435769 32 H 6.807073 6.140807 8.074819 7.519129 8.387941 33 H 5.726514 4.789546 6.796256 6.025038 6.925667 34 H 6.987028 6.324542 8.191644 7.632541 8.477438 35 H 6.201682 4.737543 7.149386 5.917427 7.029259 36 H 7.666846 6.402978 8.731513 7.639924 8.721927 37 H 6.497197 5.641525 7.608460 6.888007 7.781178 38 H 6.926351 5.151286 7.762807 6.223345 7.459308 39 H 8.772851 6.957384 9.651391 8.028797 9.322638 40 H 11.143037 10.193602 12.371259 11.519816 12.545824 41 H 11.188268 9.440371 12.115161 10.514579 11.810752 42 H 9.238898 8.418574 10.348252 9.620586 10.523025 43 H 2.934099 4.300158 4.263567 5.301771 5.288121 44 H 9.792656 8.146965 10.498747 8.976913 10.127222 45 H 1.084553 3.401273 2.132556 3.871250 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238726 3.322191 0.000000 34 H 9.841040 2.599013 1.779350 0.000000 35 H 8.278136 3.058740 4.261124 4.720134 0.000000 36 H 10.008260 2.496807 4.737953 4.537810 1.776506 37 H 9.099692 2.478572 4.893221 4.857083 1.774729 38 H 8.624280 4.034606 2.557310 3.475649 3.466690 39 H 10.472413 4.285705 4.507774 4.622790 3.501454 40 H 13.904336 4.514577 6.141129 4.681951 6.487678 41 H 12.955613 5.777858 6.575302 6.168822 5.545156 42 H 11.801573 4.751546 3.639201 2.544053 6.733991 43 H 6.629018 5.160648 4.661175 5.263406 5.932403 44 H 11.108829 6.907187 4.771604 5.186596 7.116750 45 H 4.584772 6.835420 5.987008 7.042476 6.638824 46 H 4.601055 5.573721 4.243901 5.789907 3.927056 47 H 2.673483 8.952190 7.713078 9.051054 8.152381 48 H 2.675298 8.048726 6.475275 8.136767 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969471 4.807585 0.000000 39 H 3.114181 4.662181 2.413479 0.000000 40 H 5.007792 6.207908 6.026119 4.947820 0.000000 41 H 4.500190 6.268624 4.752599 2.497633 4.296163 42 H 6.248682 7.041152 4.525515 5.267177 4.289712 43 H 6.833331 5.630711 6.634487 8.310783 9.344216 44 H 7.180156 8.307874 3.719402 4.592655 6.800090 45 H 7.953048 6.665686 7.481920 9.286289 11.196343 46 H 5.601864 5.076280 4.192818 5.928562 9.423359 47 H 9.703363 8.498812 8.809615 10.713096 13.283119 48 H 7.904876 7.330857 6.277388 7.993152 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055561 0.000000 43 H 10.456068 7.579691 0.000000 44 H 5.570378 4.163439 9.350188 0.000000 45 H 11.633124 9.333791 2.299880 10.316066 0.000000 46 H 8.415253 7.800394 4.763197 7.314287 4.292755 47 H 13.169157 11.201661 4.722879 11.469451 2.457480 48 H 10.449382 9.982985 6.317874 8.883980 4.955323 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832989 0.0629031 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6396047065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5974338150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 -0.000000018 -0.000001827 -0.000001409 2 9 0.000000117 -0.000001326 -0.000000641 3 9 -0.000000363 0.000000994 -0.000000232 4 8 -0.000000015 0.000001011 0.000000102 5 7 0.000000011 -0.000000406 0.000001530 6 7 0.000000270 0.000000006 -0.000000598 7 7 0.000000029 0.000000382 0.000002114 8 7 -0.000000030 -0.000000331 0.000002708 9 7 -0.000000315 0.000001171 0.000000532 10 6 -0.000000211 -0.000000005 0.000000392 11 6 -0.000000006 0.000000111 -0.000001153 12 6 0.000000050 -0.000000861 0.000000526 13 6 -0.000000026 0.000000363 -0.000000338 14 6 -0.000000034 0.000000539 -0.000001722 15 6 0.000000218 -0.000000899 -0.000000650 16 6 0.000000188 -0.000000448 0.000000197 17 6 0.000000059 0.000001229 0.000000139 18 6 -0.000000082 -0.000000704 -0.000000965 19 6 -0.000000173 -0.000000195 -0.000000524 20 6 -0.000000403 0.000001476 0.000000036 21 6 0.000000353 -0.000001178 0.000002047 22 6 0.000000266 -0.000001821 -0.000000993 23 6 0.000000458 0.000000794 -0.000000235 24 6 -0.000000002 -0.000000362 -0.000000629 25 6 -0.000000115 -0.000000110 0.000002718 26 6 -0.000000067 -0.000000812 -0.000000840 27 6 -0.000000168 0.000000394 0.000000063 28 6 -0.000000209 -0.000000555 -0.000000213 29 6 -0.000000190 0.000000868 0.000000096 30 6 -0.000000139 0.000000445 -0.000000047 31 6 0.000000617 0.000001040 -0.000000254 32 1 -0.000000000 -0.000000874 -0.000001163 33 1 0.000000047 -0.000000783 0.000000762 34 1 0.000000100 -0.000001391 0.000000510 35 1 -0.000000059 0.000001173 -0.000001428 36 1 -0.000000085 0.000000926 -0.000001742 37 1 -0.000000014 0.000000378 -0.000002414 38 1 -0.000000023 0.000000994 0.000000984 39 1 -0.000000134 0.000001796 0.000000224 40 1 0.000000101 -0.000000740 -0.000000469 41 1 -0.000000132 0.000002216 0.000000172 42 1 -0.000000009 -0.000001458 0.000001810 43 1 0.000000130 -0.000002288 -0.000001012 44 1 -0.000000154 0.000000843 0.000003293 45 1 0.000000138 -0.000001515 -0.000000969 46 1 -0.000000042 0.000000870 -0.000000076 47 1 0.000000161 -0.000000787 -0.000000543 48 1 -0.000000094 0.000001655 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000924 RMS 0.000000148 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= -9.55D-12 DEPred=-1.36D-11 R= 7.03D-01 Trust test= 7.03D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00239 0.00372 0.00402 0.00480 0.00657 Eigenvalues --- 0.00885 0.01190 0.01506 0.01559 0.01661 Eigenvalues --- 0.01836 0.02032 0.02093 0.02099 0.02135 Eigenvalues --- 0.02150 0.02163 0.02180 0.02205 0.02211 Eigenvalues --- 0.02216 0.02225 0.02252 0.02269 0.02284 Eigenvalues --- 0.02286 0.02339 0.02407 0.02496 0.02541 Eigenvalues --- 0.02795 0.03249 0.03458 0.03757 0.04707 Eigenvalues --- 0.04970 0.05439 0.05591 0.05633 0.05703 Eigenvalues --- 0.05910 0.06337 0.06379 0.06665 0.07741 Eigenvalues --- 0.08188 0.08436 0.09477 0.11260 0.13335 Eigenvalues --- 0.13985 0.14514 0.15324 0.15954 0.15998 Eigenvalues --- 0.15999 0.16005 0.16012 0.16019 0.16029 Eigenvalues --- 0.16038 0.16195 0.16245 0.16678 0.17386 Eigenvalues --- 0.18019 0.19106 0.21575 0.21904 0.22513 Eigenvalues --- 0.22789 0.22960 0.23514 0.23934 0.24143 Eigenvalues --- 0.24352 0.24822 0.24981 0.25203 0.25340 Eigenvalues --- 0.25810 0.26256 0.26790 0.27678 0.28313 Eigenvalues --- 0.29043 0.30437 0.31172 0.31608 0.32378 Eigenvalues --- 0.32774 0.33690 0.34503 0.34596 0.34629 Eigenvalues --- 0.34807 0.34894 0.34948 0.35224 0.35451 Eigenvalues --- 0.35465 0.35499 0.35615 0.35693 0.35839 Eigenvalues --- 0.35946 0.36046 0.36107 0.36561 0.37040 Eigenvalues --- 0.40280 0.41447 0.42427 0.42603 0.43117 Eigenvalues --- 0.43767 0.44581 0.45769 0.46594 0.46650 Eigenvalues --- 0.47136 0.47506 0.47814 0.47862 0.48076 Eigenvalues --- 0.49520 0.50657 0.51908 0.52665 0.53332 Eigenvalues --- 0.54413 0.55856 0.56539 0.61448 0.63132 Eigenvalues --- 0.66556 1.26103 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.65221346D-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: 0.18827 0.81173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 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-0.00000 0.00308 D80 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13673 D81 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 -0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 -0.00000 0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 -0.00000 0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 -0.00000 0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 0.00000 0.00000 0.00373 D89 -2.93235 -0.00000 -0.00002 0.00000 -0.00002 -2.93237 D90 0.21106 -0.00000 -0.00002 -0.00000 -0.00002 0.21104 D91 0.22477 -0.00000 -0.00002 -0.00000 -0.00002 0.22475 D92 -2.91501 -0.00000 -0.00002 -0.00000 -0.00002 -2.91503 D93 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 0.00000 -3.12982 D102 0.02599 0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 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 0.000019 0.000004 NO Predicted change in Energy=-6.378740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716847 2.594902 2 9 0 -3.549019 -0.961886 1.776658 3 9 0 -6.994104 -0.947368 -1.385883 4 8 0 -0.814746 0.224938 -1.275966 5 7 0 -2.101913 2.015407 0.698693 6 7 0 1.550929 -1.060915 0.252294 7 7 0 -1.836208 2.723543 -0.423175 8 7 0 -3.642113 3.569127 0.631604 9 7 0 8.616253 1.014732 -1.665559 10 6 0 -1.510495 -0.227553 -0.142380 11 6 0 -0.881036 -1.589879 0.279225 12 6 0 -1.350837 0.812441 0.994254 13 6 0 -2.997670 -0.432031 -0.467445 14 6 0 -0.814495 -2.562919 -0.902283 15 6 0 0.484314 -1.420825 0.894338 16 6 0 -3.942820 -0.785183 0.493549 17 6 0 -3.470367 -0.263535 -1.768788 18 6 0 2.651577 -0.990964 1.079626 19 6 0 -5.287140 -0.963912 0.218973 20 6 0 -4.810630 -0.433415 -2.097509 21 6 0 -3.185562 2.525983 1.302947 22 6 0 2.407051 -1.309660 2.386698 23 6 0 -5.697937 -0.780535 -1.092157 24 6 0 3.945300 -0.575424 0.504095 25 6 0 -2.786473 3.642796 -0.416289 26 6 0 5.143794 -0.717371 1.213514 27 6 0 3.978005 -0.023374 -0.781862 28 6 0 6.346653 -0.308209 0.660808 29 6 0 5.176108 0.387205 -1.344905 30 6 0 6.366446 0.247967 -0.623234 31 6 0 7.610796 0.671958 -1.200518 32 1 0 -1.537708 -2.008201 1.047581 33 1 0 -0.294341 1.072323 1.085270 34 1 0 -1.710229 0.424355 1.946367 35 1 0 -0.148924 -2.172576 -1.672741 36 1 0 -1.807663 -2.710410 -1.333191 37 1 0 -0.435141 -3.531217 -0.567372 38 1 0 -0.997092 1.175222 -1.371427 39 1 0 -2.754321 0.001193 -2.537039 40 1 0 -5.985201 -1.234278 1.000750 41 1 0 -5.166136 -0.300259 -3.111884 42 1 0 -3.593513 2.113617 2.214419 43 1 0 3.090659 -1.315266 3.222513 44 1 0 -2.856919 4.391240 -1.192058 45 1 0 5.146237 -1.162934 2.202312 46 1 0 3.049899 0.079729 -1.331653 47 1 0 7.271351 -0.422578 1.214908 48 1 0 5.194719 0.816565 -2.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743278 4.676590 0.000000 4 O 4.605394 4.266534 6.290537 0.000000 5 N 5.066717 3.481436 6.087448 2.960043 0.000000 6 N 2.560455 5.323811 8.701386 3.096032 4.796486 7 N 5.960370 4.621188 6.403615 2.830842 1.353013 8 N 7.148886 4.674387 5.975351 4.776654 2.188781 9 N 9.351761 12.796473 15.735669 9.472027 11.021348 10 C 3.851073 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123269 6.368281 2.390936 3.829436 12 C 3.658194 2.931279 6.372475 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924393 4.149416 6.405579 2.812790 5.018131 15 C 1.746808 4.154141 7.832644 3.017667 4.305175 16 C 5.227567 1.353762 3.587325 3.733146 3.357727 17 C 6.243756 3.614426 3.609843 2.744778 3.626942 18 C 2.535818 6.239719 9.955893 4.363786 5.637290 19 C 6.533475 2.333978 2.342982 4.863180 4.387727 20 C 7.389971 4.108542 2.353320 4.132246 4.599198 21 C 5.931037 3.538607 5.813688 4.191226 1.341681 22 C 1.716823 5.997321 10.136337 5.113714 5.851169 23 C 7.488400 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611411 11.107696 5.144631 6.581721 25 C 7.093354 5.156898 6.301895 4.038379 2.088110 26 C 4.710919 8.714466 12.415246 6.526075 7.761017 27 C 4.967476 8.005181 11.027502 4.824548 6.581343 28 C 6.084588 9.979816 13.511967 7.437807 8.762356 29 C 6.286457 9.364403 12.243236 5.993448 7.732847 30 C 6.762838 10.273250 13.435578 7.210832 8.751253 31 C 8.194578 11.665097 14.695567 8.437729 9.987420 32 H 2.779036 2.381533 6.067897 3.302795 4.077924 33 H 3.339735 3.899866 7.421090 2.562092 2.075130 34 H 3.327040 2.309029 6.395690 3.350386 2.059503 35 H 4.385498 4.992471 6.959879 2.519687 5.193945 36 H 4.792733 3.969990 5.478163 3.099263 5.152522 37 H 3.834297 4.668209 7.096917 3.841211 5.928413 38 H 5.211148 4.581485 6.361584 0.972319 2.492375 39 H 6.448611 4.490774 4.494517 2.324290 3.866867 40 H 6.940286 2.571228 2.606956 5.834925 5.072634 41 H 8.342753 5.191402 2.596015 4.751950 5.410385 42 H 5.805426 3.106821 5.822012 4.844733 2.128836 43 H 2.454235 6.804461 11.093922 6.153107 6.665271 44 H 8.042137 6.160214 6.756818 4.640645 3.128827 45 H 4.446119 8.707989 12.661338 7.039738 8.055954 46 H 4.891283 7.368329 10.096527 3.867772 5.866030 47 H 6.788082 10.848356 14.510091 8.485793 9.698882 48 H 7.106960 9.826718 12.352716 6.131582 7.994557 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609551 10.663841 12.730649 0.000000 10 C 3.197276 2.982265 4.422400 10.315734 0.000000 11 C 2.488972 4.473402 5.862001 10.038161 1.558814 12 C 3.532735 2.428374 3.602885 10.317868 1.548875 13 C 4.647933 3.362826 4.199104 11.764855 1.535959 14 C 3.030560 5.405564 6.924610 10.115393 2.552607 15 C 1.295926 4.929143 6.480436 8.866422 2.545180 16 C 5.505953 4.193967 4.366864 12.869800 2.575183 17 C 5.471198 3.661118 4.525558 12.154464 2.547077 18 C 1.378694 6.016327 7.784965 6.865582 4.404422 19 C 6.838839 5.091032 4.839919 14.169362 3.864693 20 C 6.810637 4.649404 4.983355 13.511658 3.841329 21 C 6.033578 2.199837 1.321850 12.262902 3.532249 22 C 2.313115 6.493640 7.967139 7.770314 4.786894 23 C 7.377820 5.257285 5.110511 14.437722 4.329266 24 C 2.456036 6.720777 8.646524 5.390158 5.504964 25 C 6.433114 1.322148 1.354853 11.768158 4.084452 26 C 3.735056 7.952300 9.793102 4.831895 6.808666 27 C 2.834902 6.440442 8.542257 4.834452 5.529400 28 C 4.871593 8.793506 10.714944 3.509022 7.898505 29 C 4.217822 7.448533 9.580826 3.511581 6.821631 30 C 5.066451 8.570417 10.619603 2.595381 7.905918 31 C 6.468037 9.698410 11.763427 1.159612 9.226414 32 H 3.327087 4.964033 5.975629 10.936278 2.141834 33 H 2.941016 2.716485 4.200883 9.325720 2.162367 34 H 3.963718 3.304068 3.917954 10.955856 2.197212 35 H 2.798401 5.327319 7.104894 9.326699 2.824711 36 H 4.063833 5.509700 6.830682 11.074528 2.769643 37 H 3.273945 6.411380 7.882708 10.188198 3.500171 38 H 3.758882 2.000148 4.091338 9.619182 1.934404 39 H 5.238667 3.566868 4.853723 11.448873 2.708104 40 H 7.575190 5.908135 5.357148 15.012318 4.726863 41 H 7.550845 5.240320 5.595399 13.920320 4.710303 42 H 6.355539 3.227543 2.150854 12.858467 3.921039 43 H 3.355244 7.340098 8.712079 7.736558 5.803122 44 H 7.158301 2.101010 2.148986 11.969072 4.924219 45 H 4.091358 8.411446 10.104188 5.634152 7.119311 46 H 2.461070 5.629309 7.798288 5.654204 4.722921 47 H 5.835865 9.773895 11.635190 3.488798 8.888255 48 H 4.850070 7.532961 9.721000 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173010 3.085691 1.393390 3.859419 4.490456 17 C 3.557834 3.644795 1.394750 3.618240 4.906227 18 C 3.671335 4.390772 5.883862 4.290998 2.217237 19 C 4.450755 4.387593 2.448620 4.880430 5.828771 20 C 4.735819 4.804302 2.438019 4.683210 6.161377 21 C 4.826921 2.529375 3.452454 6.031744 5.404836 22 C 3.915544 4.534747 6.174737 4.771416 2.436475 23 C 5.073289 5.078185 2.793414 5.202015 6.525057 24 C 4.936922 5.496861 7.012081 5.346370 3.584050 25 C 5.612069 3.472980 4.080617 6.529609 6.168958 26 C 6.158957 6.675974 8.318082 6.586642 4.723079 27 C 5.214416 5.678885 6.994706 5.425113 4.119272 28 C 7.350359 7.785781 9.413005 7.668703 5.971555 29 C 6.575383 6.946474 8.261461 6.692270 5.504191 30 C 7.531142 7.905147 9.390066 7.716531 6.299791 31 C 8.911608 9.227547 10.690919 9.029889 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175633 2.618882 34 H 2.743003 1.089171 2.866599 4.223856 3.054091 35 H 2.164646 4.179447 3.549309 1.090393 2.748821 36 H 2.171201 4.246901 2.712314 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771888 3.750696 39 H 3.737921 3.885604 2.128408 3.606941 4.928006 40 H 5.167161 5.066205 3.424111 5.667718 6.473079 41 H 5.614697 5.714453 3.422377 5.379475 7.016628 42 H 4.981806 2.865565 3.745363 6.269511 5.555499 43 H 4.951032 5.405475 7.173816 5.815565 3.496365 44 H 6.468583 4.456012 4.879428 7.253675 7.021181 45 H 6.341022 6.897353 8.601456 6.865041 4.848796 46 H 4.564511 5.031221 6.130403 4.701221 3.713344 47 H 8.288517 8.712984 10.405921 8.628120 6.867542 48 H 7.040396 7.345946 8.495967 7.042669 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791231 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491760 4.159096 6.818430 4.215566 4.791866 22 C 6.646800 7.273685 1.367406 8.001197 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890915 7.762434 1.475678 9.245007 9.135361 25 C 4.666042 4.190034 7.299444 5.280024 4.851722 26 C 9.115345 9.127095 2.510762 10.481139 10.494478 27 C 8.058940 7.517310 2.482092 9.366387 8.896020 28 C 10.301880 10.113299 3.780892 11.660630 11.493866 29 C 9.375994 8.681283 3.761776 10.665402 10.048621 30 C 10.420920 9.916492 4.270238 11.746660 11.294459 31 C 11.767718 11.135091 5.705981 13.078524 12.502731 32 H 2.754503 3.835488 4.311138 3.979368 4.804536 33 H 4.136649 4.474071 3.596612 5.461206 5.726622 34 H 2.925428 4.168172 4.666875 4.207787 5.167320 35 H 4.583811 3.832186 4.100553 5.607202 4.993658 36 H 3.406227 2.990239 5.353784 4.191209 3.845349 37 H 4.579309 4.618847 4.323577 5.545384 5.575178 38 H 3.999830 2.888773 4.900287 5.050721 4.202140 39 H 3.348938 1.083056 6.579391 3.865514 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389167 4.640254 7.065928 4.039971 5.153782 43 H 7.562940 8.310613 2.211318 8.906863 9.566120 44 H 5.551199 4.730313 8.029458 6.047697 5.283381 45 H 9.255999 9.530184 2.741044 10.622080 10.870136 46 H 7.278568 6.543912 2.668203 8.543994 7.914403 47 H 11.243197 11.149540 4.656573 12.609545 12.527829 48 H 9.700020 8.750820 4.629251 10.935669 10.086048 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793914 8.835906 0.000000 24 C 7.817038 2.539588 9.776610 0.000000 25 C 2.088616 7.704300 5.338472 7.997327 0.000000 26 C 8.938989 3.035940 11.084369 1.399933 9.195458 27 C 7.884311 3.763271 9.710481 1.399827 7.702766 28 C 9.965346 4.416115 12.180646 2.421252 10.009224 29 C 9.027903 4.946907 10.939487 2.420815 8.652392 30 C 10.007018 5.211785 12.117221 2.794780 9.764405 31 C 11.236819 6.623737 13.388198 4.230548 10.841775 32 H 4.831093 4.224016 4.836647 5.693118 5.969597 33 H 3.243405 3.829501 6.113356 4.585563 3.882361 34 H 2.647157 4.489175 5.156182 5.921546 4.135070 35 H 6.336588 4.874082 5.750339 4.904302 6.507986 36 H 6.022263 5.793400 4.349340 6.405495 6.493228 37 H 6.910324 4.662606 5.961432 5.391939 7.551029 38 H 3.710288 5.646799 5.099110 5.568625 3.194228 39 H 4.615846 7.252675 3.371002 7.380102 4.214249 40 H 4.697751 8.506258 2.160709 9.964717 6.002143 41 H 5.603664 9.413100 2.143075 9.806594 5.336358 42 H 1.080393 6.910519 4.872182 8.184733 3.148067 43 H 7.604662 1.079786 9.805189 2.944074 8.506699 44 H 3.132450 8.545007 5.901577 8.591558 1.080254 45 H 9.156192 2.749303 11.340012 2.161333 9.637427 46 H 7.197656 4.021167 8.793295 2.144979 6.899027 47 H 10.865027 5.081478 13.177751 3.404590 10.970318 48 H 9.296439 5.885196 11.079635 3.404221 8.682652 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519128 8.387942 33 H 5.726496 4.789538 6.796237 6.025027 6.925650 34 H 6.987005 6.324532 8.191621 7.632528 8.477419 35 H 6.201689 4.737540 7.149394 5.917426 7.029263 36 H 7.666855 6.402975 8.731521 7.639923 8.721931 37 H 6.497215 5.641527 7.608477 6.888011 7.781191 38 H 6.926349 5.151292 7.762805 6.223349 7.459309 39 H 8.772868 6.957404 9.651409 8.028817 9.322658 40 H 11.143024 10.193600 12.371248 11.519815 12.545818 41 H 11.188284 9.440392 12.115180 10.514602 11.810774 42 H 9.238877 8.418570 10.348229 9.620579 10.523009 43 H 2.934096 4.300161 4.263566 5.301774 5.288123 44 H 9.792655 8.146979 10.498746 8.976925 10.127228 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238708 3.322199 0.000000 34 H 9.841021 2.599021 1.779351 0.000000 35 H 8.278141 3.058740 4.261119 4.720134 0.000000 36 H 10.008266 2.496808 4.737950 4.537814 1.776506 37 H 9.099706 2.478569 4.893223 4.857086 1.774729 38 H 8.624281 4.034606 2.557304 3.475647 3.466689 39 H 10.472434 4.285710 4.507765 4.622784 3.501482 40 H 13.904332 4.514570 6.141127 4.681949 6.487687 41 H 12.955637 5.777863 6.575292 6.168814 5.545189 42 H 11.801556 4.751550 3.639204 2.544055 6.733993 43 H 6.629020 5.160646 4.661181 5.263397 5.932401 44 H 11.108834 6.907181 4.771608 5.186597 7.116739 45 H 4.584772 6.835422 5.986989 7.042451 6.638835 46 H 4.601056 5.573718 4.243901 5.789904 3.927045 47 H 2.673484 8.952191 7.713056 9.051028 8.152392 48 H 2.675298 8.048724 6.475265 8.136757 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807584 0.000000 39 H 3.114194 4.662199 2.413473 0.000000 40 H 5.007801 6.207906 6.026122 4.947820 0.000000 41 H 4.500213 6.268647 4.752596 2.497633 4.296163 42 H 6.248683 7.041153 4.525514 5.267156 4.289705 43 H 6.833331 5.630713 6.634495 8.310794 9.344197 44 H 7.180132 8.307861 3.719395 4.592604 6.800074 45 H 7.953061 6.665709 7.481916 9.286305 11.196327 46 H 5.601855 5.076273 4.192830 5.928583 9.423361 47 H 9.703375 8.498834 8.809611 10.713113 13.283105 48 H 7.904871 7.330856 6.277395 7.993173 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055530 0.000000 43 H 10.456074 7.579686 0.000000 44 H 5.570312 4.163438 9.350205 0.000000 45 H 11.633139 9.333765 2.299873 10.316060 0.000000 46 H 8.415274 7.800400 4.763202 7.314309 4.292755 47 H 13.169175 11.201633 4.722876 11.469446 2.457479 48 H 10.449407 9.982983 6.317878 8.883998 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406239506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984530121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000169 -0.000001843 -0.000001142 2 9 0.000000085 -0.000001267 -0.000000359 3 9 -0.000000043 0.000000953 -0.000000236 4 8 -0.000000086 0.000000808 0.000000293 5 7 0.000000012 -0.000000549 0.000001721 6 7 -0.000000055 -0.000000198 -0.000000792 7 7 -0.000000070 0.000000259 0.000002103 8 7 0.000000057 -0.000000550 0.000002745 9 7 -0.000000104 0.000001176 0.000000356 10 6 0.000000010 0.000000104 -0.000000064 11 6 0.000000000 -0.000000243 -0.000001020 12 6 0.000000098 -0.000000733 0.000000733 13 6 -0.000000024 0.000000298 -0.000000048 14 6 -0.000000047 0.000000648 -0.000001680 15 6 0.000000053 -0.000000624 -0.000001024 16 6 0.000000031 -0.000000345 -0.000000443 17 6 -0.000000064 0.000001213 0.000000095 18 6 0.000000059 -0.000000796 -0.000000723 19 6 0.000000020 -0.000000186 -0.000000329 20 6 -0.000000073 0.000001458 -0.000000004 21 6 0.000000061 -0.000000906 0.000001972 22 6 0.000000104 -0.000001703 -0.000000957 23 6 -0.000000112 0.000000711 -0.000000135 24 6 0.000000036 -0.000000355 -0.000000538 25 6 -0.000000077 0.000000429 0.000002785 26 6 0.000000086 -0.000000873 -0.000000696 27 6 -0.000000027 0.000000573 -0.000000173 28 6 0.000000068 -0.000000436 -0.000000525 29 6 -0.000000065 0.000000951 0.000000076 30 6 -0.000000058 0.000000399 -0.000000016 31 6 -0.000000033 0.000000866 0.000000143 32 1 0.000000082 -0.000000749 -0.000001294 33 1 0.000000068 -0.000000785 0.000000861 34 1 0.000000100 -0.000001378 0.000000439 35 1 -0.000000080 0.000001166 -0.000001467 36 1 -0.000000047 0.000000915 -0.000001747 37 1 -0.000000008 0.000000377 -0.000002411 38 1 -0.000000094 0.000000931 0.000000932 39 1 -0.000000125 0.000001770 0.000000200 40 1 0.000000056 -0.000000732 -0.000000502 41 1 -0.000000163 0.000002159 0.000000106 42 1 0.000000123 -0.000001606 0.000001712 43 1 0.000000172 -0.000002287 -0.000001011 44 1 -0.000000060 0.000000820 0.000003323 45 1 0.000000112 -0.000001577 -0.000001010 46 1 -0.000000083 0.000000945 -0.000000026 47 1 0.000000054 -0.000000871 -0.000000614 48 1 -0.000000119 0.000001663 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000000917 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 0.000000029 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.77D-11 DEPred=-6.38D-11 R= 2.78D-01 Trust test= 2.78D-01 RLast= 6.03D-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 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00239 0.00372 0.00402 0.00480 0.00657 Eigenvalues --- 0.00885 0.01190 0.01506 0.01559 0.01661 Eigenvalues --- 0.01836 0.02032 0.02093 0.02099 0.02135 Eigenvalues --- 0.02150 0.02163 0.02180 0.02205 0.02211 Eigenvalues --- 0.02216 0.02225 0.02252 0.02269 0.02284 Eigenvalues --- 0.02286 0.02339 0.02407 0.02496 0.02541 Eigenvalues --- 0.02795 0.03249 0.03458 0.03757 0.04707 Eigenvalues --- 0.04970 0.05439 0.05591 0.05633 0.05703 Eigenvalues --- 0.05910 0.06337 0.06379 0.06665 0.07741 Eigenvalues --- 0.08188 0.08436 0.09477 0.11260 0.13335 Eigenvalues --- 0.13985 0.14514 0.15324 0.15954 0.15998 Eigenvalues --- 0.15999 0.16005 0.16012 0.16019 0.16029 Eigenvalues --- 0.16038 0.16195 0.16245 0.16678 0.17386 Eigenvalues --- 0.18019 0.19106 0.21575 0.21904 0.22513 Eigenvalues --- 0.22789 0.22960 0.23514 0.23934 0.24143 Eigenvalues --- 0.24352 0.24822 0.24981 0.25203 0.25340 Eigenvalues --- 0.25810 0.26256 0.26790 0.27678 0.28313 Eigenvalues --- 0.29043 0.30437 0.31172 0.31608 0.32378 Eigenvalues --- 0.32774 0.33690 0.34503 0.34596 0.34629 Eigenvalues --- 0.34807 0.34894 0.34948 0.35224 0.35451 Eigenvalues --- 0.35465 0.35499 0.35615 0.35693 0.35839 Eigenvalues --- 0.35946 0.36046 0.36107 0.36561 0.37040 Eigenvalues --- 0.40280 0.41447 0.42427 0.42603 0.43117 Eigenvalues --- 0.43766 0.44581 0.45769 0.46594 0.46650 Eigenvalues --- 0.47136 0.47506 0.47814 0.47862 0.48076 Eigenvalues --- 0.49520 0.50657 0.51908 0.52665 0.53332 Eigenvalues --- 0.54413 0.55856 0.56539 0.61448 0.63132 Eigenvalues --- 0.66556 1.26103 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.49411644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89805 0.10195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 0.00000 2.11451 A38 2.18293 0.00000 -0.00000 0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 -0.00000 0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 -0.00000 0.00000 0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08512 0.00000 -0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 -0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 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-3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.486652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716850 2.594900 2 9 0 -3.549019 -0.961873 1.776661 3 9 0 -6.994105 -0.947367 -1.385880 4 8 0 -0.814747 0.224936 -1.275969 5 7 0 -2.101910 2.015407 0.698692 6 7 0 1.550929 -1.060915 0.252293 7 7 0 -1.836206 2.723545 -0.423175 8 7 0 -3.642112 3.569125 0.631604 9 7 0 8.616252 1.014737 -1.665555 10 6 0 -1.510494 -0.227554 -0.142381 11 6 0 -0.881037 -1.589880 0.279223 12 6 0 -1.350834 0.812441 0.994251 13 6 0 -2.997670 -0.432031 -0.467445 14 6 0 -0.814495 -2.562920 -0.902284 15 6 0 0.484314 -1.420826 0.894337 16 6 0 -3.942821 -0.785177 0.493551 17 6 0 -3.470367 -0.263541 -1.768789 18 6 0 2.651577 -0.990965 1.079625 19 6 0 -5.287141 -0.963905 0.218976 20 6 0 -4.810631 -0.433421 -2.097509 21 6 0 -3.185561 2.525981 1.302946 22 6 0 2.407050 -1.309664 2.386697 23 6 0 -5.697938 -0.780534 -1.092155 24 6 0 3.945299 -0.575424 0.504095 25 6 0 -2.786471 3.642798 -0.416287 26 6 0 5.143794 -0.717374 1.213513 27 6 0 3.978005 -0.023370 -0.781860 28 6 0 6.346653 -0.308210 0.660808 29 6 0 5.176108 0.387210 -1.344902 30 6 0 6.366445 0.247969 -0.623232 31 6 0 7.610795 0.671962 -1.200515 32 1 0 -1.537709 -2.008201 1.047579 33 1 0 -0.294337 1.072323 1.085264 34 1 0 -1.710223 0.424356 1.946365 35 1 0 -0.148925 -2.172577 -1.672742 36 1 0 -1.807663 -2.710412 -1.333192 37 1 0 -0.435140 -3.531217 -0.567374 38 1 0 -0.997095 1.175219 -1.371432 39 1 0 -2.754321 0.001181 -2.537042 40 1 0 -5.985202 -1.234266 1.000755 41 1 0 -5.166137 -0.300271 -3.111884 42 1 0 -3.593512 2.113613 2.214416 43 1 0 3.090658 -1.315270 3.222512 44 1 0 -2.856918 4.391243 -1.192055 45 1 0 5.146236 -1.162941 2.202310 46 1 0 3.049898 0.079734 -1.331650 47 1 0 7.271351 -0.422581 1.214908 48 1 0 5.194718 0.816573 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443029 0.000000 3 F 8.743276 4.676589 0.000000 4 O 4.605396 4.266534 6.290536 0.000000 5 N 5.066718 3.481428 6.087450 2.960044 0.000000 6 N 2.560455 5.323812 8.701385 3.096033 4.796484 7 N 5.960373 4.621182 6.403618 2.830846 1.353013 8 N 7.148886 4.674373 5.975349 4.776655 2.188781 9 N 9.351761 12.796471 15.735670 9.472028 11.021343 10 C 3.851074 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123275 6.368280 2.390936 3.829436 12 C 3.658195 2.931276 6.372477 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855208 14 C 3.924392 4.149425 6.405580 2.812789 5.018131 15 C 1.746808 4.154144 7.832643 3.017668 4.305175 16 C 5.227568 1.353762 3.587325 3.733146 3.357723 17 C 6.243754 3.614426 3.609843 2.744777 3.626947 18 C 2.535818 6.239719 9.955892 4.363788 5.637288 19 C 6.533475 2.333978 2.342982 4.863179 4.387724 20 C 7.389969 4.108542 2.353320 4.132245 4.599203 21 C 5.931036 3.538592 5.813685 4.191226 1.341681 22 C 1.716823 5.997322 10.136336 5.113717 5.851169 23 C 7.488398 3.588989 1.339461 4.989019 4.894470 24 C 3.983694 7.611411 11.107696 5.144633 6.581718 25 C 7.093355 5.156888 6.301897 4.038382 2.088110 26 C 4.710919 8.714466 12.415246 6.526077 7.761015 27 C 4.967476 8.005180 11.027502 4.824549 6.581338 28 C 6.084588 9.979816 13.511967 7.437809 8.762354 29 C 6.286457 9.364402 12.243237 5.993449 7.732842 30 C 6.762838 10.273249 13.435578 7.210834 8.751249 31 C 8.194578 11.665096 14.695567 8.437730 9.987416 32 H 2.779036 2.381540 6.067895 3.302794 4.077924 33 H 3.339738 3.899864 7.421091 2.562092 2.075130 34 H 3.327038 2.309027 6.395693 3.350386 2.059502 35 H 4.385498 4.992477 6.959879 2.519685 5.193944 36 H 4.792732 3.970000 5.478164 3.099262 5.152524 37 H 3.834296 4.668220 7.096919 3.841210 5.928413 38 H 5.211152 4.581482 6.361581 0.972319 2.492377 39 H 6.448610 4.490774 4.494517 2.324288 3.866874 40 H 6.940286 2.571228 2.606956 5.834925 5.072630 41 H 8.342751 5.191402 2.596015 4.751949 5.410392 42 H 5.805424 3.106802 5.822006 4.844732 2.128836 43 H 2.454235 6.804461 11.093921 6.153110 6.665271 44 H 8.042139 6.160206 6.756822 4.640649 3.128827 45 H 4.446119 8.707989 12.661337 7.039741 8.055953 46 H 4.891283 7.368328 10.096527 3.867772 5.866024 47 H 6.788082 10.848355 14.510090 8.485796 9.698880 48 H 7.106960 9.826717 12.352717 6.131582 7.994551 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967699 2.255851 0.000000 9 N 7.609551 10.663837 12.730645 0.000000 10 C 3.197276 2.982267 4.422400 10.315732 0.000000 11 C 2.488972 4.473405 5.862000 10.038161 1.558814 12 C 3.532731 2.428374 3.602885 10.317862 1.548875 13 C 4.647932 3.362829 4.199102 11.764854 1.535959 14 C 3.030561 5.405567 6.924609 10.115394 2.552607 15 C 1.295926 4.929145 6.480435 8.866422 2.545180 16 C 5.505953 4.193965 4.366856 12.869800 2.575183 17 C 5.471197 3.661126 4.525562 12.154465 2.547077 18 C 1.378694 6.016327 7.784964 6.865581 4.404422 19 C 6.838839 5.091032 4.839911 14.169362 3.864693 20 C 6.810636 4.649412 4.983359 13.511659 3.841328 21 C 6.033575 2.199837 1.321850 12.262897 3.532247 22 C 2.313115 6.493642 7.967139 7.770314 4.786894 23 C 7.377820 5.257289 5.110509 14.437722 4.329266 24 C 2.456036 6.720776 8.646523 5.390158 5.504964 25 C 6.433114 1.322148 1.354853 11.768155 4.084454 26 C 3.735056 7.952300 9.793102 4.831895 6.808665 27 C 2.834902 6.440438 8.542253 4.834451 5.529398 28 C 4.871593 8.793505 10.714943 3.509022 7.898505 29 C 4.217822 7.448529 9.580823 3.511581 6.821630 30 C 5.066451 8.570414 10.619601 2.595381 7.905917 31 C 6.468037 9.698406 11.763424 1.159612 9.226413 32 H 3.327087 4.964035 5.975627 10.936278 2.141834 33 H 2.941012 2.716484 4.200884 9.325713 2.162367 34 H 3.963713 3.304068 3.917954 10.955848 2.197212 35 H 2.798403 5.327321 7.104893 9.326701 2.824711 36 H 4.063834 5.509705 6.830682 11.074530 2.769644 37 H 3.273945 6.411383 7.882708 10.188199 3.500171 38 H 3.758884 2.000153 4.091339 9.619184 1.934404 39 H 5.238665 3.566880 4.853732 11.448874 2.708103 40 H 7.575191 5.908131 5.357136 15.012318 4.726864 41 H 7.550843 5.240330 5.595407 13.920321 4.710303 42 H 6.355535 3.227542 2.150854 12.858462 3.921035 43 H 3.355244 7.340099 8.712079 7.736557 5.803123 44 H 7.158302 2.101011 2.148986 11.969069 4.924221 45 H 4.091358 8.411447 10.104189 5.634152 7.119311 46 H 2.461070 5.629305 7.798283 5.654204 4.722919 47 H 5.835865 9.773895 11.635190 3.488798 8.888255 48 H 4.850071 7.532956 9.720995 3.493037 7.133056 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493818 0.000000 16 C 3.173012 3.085690 1.393390 3.859424 4.490456 17 C 3.557831 3.644798 1.394750 3.618236 4.906226 18 C 3.671335 4.390769 5.883862 4.290998 2.217237 19 C 4.450756 4.387593 2.448620 4.880434 5.828771 20 C 4.735817 4.804305 2.438019 4.683207 6.161375 21 C 4.826919 2.529375 3.452451 6.031742 5.404834 22 C 3.915544 4.534747 6.174737 4.771415 2.436475 23 C 5.073289 5.078186 2.793414 5.202016 6.525056 24 C 4.936922 5.496858 7.012081 5.346371 3.584050 25 C 5.612070 3.472980 4.080619 6.529611 6.168959 26 C 6.158956 6.675971 8.318081 6.586641 4.723079 27 C 5.214416 5.678879 6.994705 5.425115 4.119272 28 C 7.350359 7.785778 9.413005 7.668703 5.971555 29 C 6.575383 6.946468 8.261461 6.692272 5.504191 30 C 7.531142 7.905142 9.390066 7.716532 6.299791 31 C 8.911608 9.227541 10.690918 9.029890 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618882 34 H 2.743002 1.089171 2.866600 4.223855 3.054088 35 H 2.164646 4.179446 3.549309 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419338 2.720799 3.771887 3.750698 39 H 3.737916 3.885607 2.128408 3.606934 4.928004 40 H 5.167163 5.066204 3.424111 5.667724 6.473080 41 H 5.614693 5.714456 3.422377 5.379470 7.016626 42 H 4.981802 2.865564 3.745358 6.269507 5.555495 43 H 4.951032 5.405474 7.173816 5.815565 3.496365 44 H 6.468586 4.456013 4.879430 7.253678 7.021183 45 H 6.341022 6.897352 8.601455 6.865039 4.848796 46 H 4.564512 5.031214 6.130402 4.701224 3.713344 47 H 8.288517 8.712981 10.405921 8.628120 6.867542 48 H 7.040397 7.345939 8.495967 7.042671 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791230 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491751 4.159099 6.818428 4.215558 4.791868 22 C 6.646800 7.273684 1.367406 8.001196 8.542296 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890915 7.762434 1.475678 9.245007 9.135360 25 C 4.666038 4.190043 7.299444 5.280021 4.851730 26 C 9.115345 9.127095 2.510762 10.481139 10.494478 27 C 8.058939 7.517310 2.482092 9.366387 8.896021 28 C 10.301880 10.113299 3.780892 11.660630 11.493866 29 C 9.375994 8.681283 3.761776 10.665402 10.048622 30 C 10.420920 9.916493 4.270238 11.746660 11.294459 31 C 11.767717 11.135091 5.705981 13.078523 12.502731 32 H 2.754505 3.835484 4.311138 3.979369 4.804532 33 H 4.136649 4.474072 3.596610 5.461206 5.726624 34 H 2.925428 4.168175 4.666870 4.207788 5.167323 35 H 4.583814 3.832182 4.100554 5.607205 4.993655 36 H 3.406233 2.990236 5.353784 4.191215 3.845346 37 H 4.579315 4.618843 4.323575 5.545390 5.575175 38 H 3.999827 2.888771 4.900290 5.050718 4.202138 39 H 3.348938 1.083057 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897328 3.398483 1.083084 42 H 3.389155 4.640253 7.065925 4.039959 5.153780 43 H 7.562939 8.310612 2.211318 8.906862 9.566119 44 H 5.551196 4.730323 8.029459 6.047694 5.283391 45 H 9.255999 9.530184 2.741044 10.622080 10.870135 46 H 7.278567 6.543912 2.668203 8.543994 7.914403 47 H 11.243197 11.149540 4.656573 12.609545 12.527829 48 H 9.700019 8.750821 4.629251 10.935669 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793911 8.835905 0.000000 24 C 7.817035 2.539588 9.776610 0.000000 25 C 2.088616 7.704302 5.338474 7.997326 0.000000 26 C 8.938988 3.035940 11.084369 1.399933 9.195458 27 C 7.884306 3.763271 9.710481 1.399827 7.702763 28 C 9.965344 4.416115 12.180646 2.421252 10.009223 29 C 9.027898 4.946907 10.939487 2.420815 8.652389 30 C 10.007014 5.211785 12.117221 2.794780 9.764403 31 C 11.236815 6.623737 13.388199 4.230547 10.841772 32 H 4.831091 4.224016 4.836645 5.693118 5.969598 33 H 3.243406 3.829502 6.113357 4.585558 3.882361 34 H 2.647156 4.489171 5.156184 5.921540 4.135070 35 H 6.336586 4.874083 5.750340 4.904303 6.507988 36 H 6.022262 5.793400 4.349341 6.405495 6.493232 37 H 6.910323 4.662604 5.961434 5.391939 7.551031 38 H 3.710288 5.646803 5.099107 5.568628 3.194231 39 H 4.615851 7.252674 3.371002 7.380101 4.214262 40 H 4.697740 8.506258 2.160709 9.964717 6.002136 41 H 5.603669 9.413099 2.143075 9.806593 5.336370 42 H 1.080393 6.910517 4.872177 8.184729 3.148067 43 H 7.604661 1.079786 9.805188 2.944074 8.506700 44 H 3.132450 8.545009 5.901581 8.591558 1.080254 45 H 9.156192 2.749303 11.340011 2.161333 9.637428 46 H 7.197650 4.021167 8.793296 2.144979 6.899023 47 H 10.865025 5.081479 13.177751 3.404590 10.970318 48 H 9.296433 5.885196 11.079636 3.404221 8.682648 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519128 8.387942 33 H 5.726494 4.789531 6.796233 6.025019 6.925644 34 H 6.987000 6.324524 8.191615 7.632520 8.477412 35 H 6.201690 4.737543 7.149395 5.917429 7.029265 36 H 7.666855 6.402977 8.731522 7.639925 8.721933 37 H 6.497213 5.641528 7.608476 6.888013 7.781191 38 H 6.926353 5.151294 7.762808 6.223350 7.459311 39 H 8.772867 6.957404 9.651408 8.028818 9.322658 40 H 11.143024 10.193600 12.371248 11.519814 12.545818 41 H 11.188284 9.440392 12.115180 10.514603 11.810775 42 H 9.238875 8.418565 10.348227 9.620574 10.523005 43 H 2.934096 4.300161 4.263566 5.301774 5.288123 44 H 9.792656 8.146977 10.498746 8.976923 10.127226 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238701 3.322201 0.000000 34 H 9.841013 2.599021 1.779351 0.000000 35 H 8.278144 3.058740 4.261118 4.720133 0.000000 36 H 10.008267 2.496808 4.737951 4.537815 1.776506 37 H 9.099706 2.478570 4.893222 4.857086 1.774729 38 H 8.624283 4.034606 2.557306 3.475648 3.466687 39 H 10.472434 4.285705 4.507767 4.622786 3.501475 40 H 13.904331 4.514573 6.141127 4.681949 6.487692 41 H 12.955638 5.777859 6.575295 6.168817 5.545184 42 H 11.801551 4.751545 3.639206 2.544055 6.733988 43 H 6.629019 5.160646 4.661183 5.263394 5.932402 44 H 11.108831 6.907182 4.771607 5.186597 7.116742 45 H 4.584772 6.835421 5.986989 7.042447 6.638835 46 H 4.601056 5.573718 4.243892 5.789896 3.927049 47 H 2.673484 8.952191 7.713053 9.051022 8.152393 48 H 2.675298 8.048725 6.475256 8.136749 6.159143 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807582 0.000000 39 H 3.114186 4.662192 2.413474 0.000000 40 H 5.007809 6.207915 6.026119 4.947820 0.000000 41 H 4.500208 6.268642 4.752594 2.497633 4.296163 42 H 6.248680 7.041148 4.525514 5.267158 4.289690 43 H 6.833331 5.630711 6.634500 8.310793 9.344196 44 H 7.180137 8.307864 3.719399 4.592620 6.800068 45 H 7.953060 6.665706 7.481921 9.286304 11.196327 46 H 5.601858 5.076276 4.192830 5.928583 9.423361 47 H 9.703374 8.498832 8.809615 10.713113 13.283105 48 H 7.904874 7.330859 6.277395 7.993174 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055531 0.000000 43 H 10.456073 7.579685 0.000000 44 H 5.570327 4.163438 9.350206 0.000000 45 H 11.633138 9.333764 2.299873 10.316063 0.000000 46 H 8.415275 7.800394 4.763201 7.314306 4.292755 47 H 13.169175 11.201631 4.722876 11.469447 2.457480 48 H 10.449409 9.982977 6.317878 8.883994 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406857405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985147914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1450 419. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000149 -0.000001848 -0.000001193 2 9 0.000000140 -0.000001371 -0.000000432 3 9 -0.000000103 0.000000941 -0.000000265 4 8 -0.000000024 0.000001005 0.000000299 5 7 -0.000000098 -0.000000587 0.000001738 6 7 0.000000012 -0.000000218 -0.000000773 7 7 0.000000145 0.000000206 0.000001944 8 7 0.000000154 -0.000000555 0.000002770 9 7 -0.000000149 0.000001141 0.000000363 10 6 -0.000000051 0.000000037 -0.000000081 11 6 0.000000007 -0.000000189 -0.000001009 12 6 0.000000041 -0.000000767 0.000000669 13 6 -0.000000084 0.000000283 0.000000013 14 6 -0.000000048 0.000000643 -0.000001682 15 6 0.000000047 -0.000000636 -0.000000947 16 6 0.000000041 -0.000000356 -0.000000413 17 6 -0.000000058 0.000001271 0.000000122 18 6 0.000000077 -0.000000762 -0.000000757 19 6 0.000000038 -0.000000245 -0.000000346 20 6 -0.000000136 0.000001511 -0.000000008 21 6 0.000000095 -0.000000810 0.000002002 22 6 0.000000106 -0.000001681 -0.000000969 23 6 -0.000000028 0.000000738 -0.000000144 24 6 0.000000017 -0.000000362 -0.000000562 25 6 -0.000000276 0.000000356 0.000002849 26 6 0.000000058 -0.000000830 -0.000000696 27 6 -0.000000059 0.000000506 -0.000000116 28 6 0.000000025 -0.000000489 -0.000000413 29 6 -0.000000118 0.000000942 0.000000033 30 6 -0.000000132 0.000000394 -0.000000018 31 6 0.000000186 0.000000951 0.000000051 32 1 0.000000042 -0.000000768 -0.000001253 33 1 0.000000057 -0.000000762 0.000000823 34 1 0.000000105 -0.000001394 0.000000476 35 1 -0.000000083 0.000001156 -0.000001447 36 1 -0.000000061 0.000000922 -0.000001758 37 1 -0.000000019 0.000000377 -0.000002401 38 1 -0.000000010 0.000000917 0.000000962 39 1 -0.000000157 0.000001800 0.000000211 40 1 0.000000066 -0.000000774 -0.000000511 41 1 -0.000000167 0.000002210 0.000000121 42 1 0.000000132 -0.000001580 0.000001726 43 1 0.000000161 -0.000002282 -0.000001014 44 1 -0.000000058 0.000000778 0.000003303 45 1 0.000000115 -0.000001535 -0.000000998 46 1 -0.000000071 0.000000918 -0.000000038 47 1 0.000000076 -0.000000836 -0.000000595 48 1 -0.000000104 0.000001635 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000065 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.23D-11 DEPred=-2.49D-12 R=-8.96D+00 Trust test=-8.96D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00239 0.00372 0.00402 0.00480 0.00657 Eigenvalues --- 0.00885 0.01190 0.01506 0.01559 0.01661 Eigenvalues --- 0.01836 0.02032 0.02093 0.02099 0.02135 Eigenvalues --- 0.02150 0.02163 0.02180 0.02205 0.02211 Eigenvalues --- 0.02216 0.02225 0.02252 0.02269 0.02284 Eigenvalues --- 0.02286 0.02339 0.02407 0.02496 0.02541 Eigenvalues --- 0.02795 0.03249 0.03458 0.03757 0.04707 Eigenvalues --- 0.04970 0.05439 0.05591 0.05633 0.05703 Eigenvalues --- 0.05910 0.06337 0.06379 0.06665 0.07741 Eigenvalues --- 0.08188 0.08436 0.09477 0.11260 0.13335 Eigenvalues --- 0.13985 0.14514 0.15324 0.15954 0.15998 Eigenvalues --- 0.15999 0.16005 0.16012 0.16019 0.16029 Eigenvalues --- 0.16038 0.16195 0.16245 0.16678 0.17386 Eigenvalues --- 0.18019 0.19106 0.21575 0.21904 0.22513 Eigenvalues --- 0.22789 0.22960 0.23514 0.23934 0.24143 Eigenvalues --- 0.24352 0.24822 0.24981 0.25203 0.25340 Eigenvalues --- 0.25810 0.26256 0.26790 0.27678 0.28313 Eigenvalues --- 0.29043 0.30437 0.31172 0.31608 0.32378 Eigenvalues --- 0.32774 0.33690 0.34503 0.34596 0.34629 Eigenvalues --- 0.34807 0.34894 0.34948 0.35224 0.35451 Eigenvalues --- 0.35465 0.35499 0.35615 0.35693 0.35839 Eigenvalues --- 0.35946 0.36046 0.36107 0.36561 0.37040 Eigenvalues --- 0.40280 0.41447 0.42427 0.42603 0.43117 Eigenvalues --- 0.43766 0.44581 0.45769 0.46594 0.46650 Eigenvalues --- 0.47136 0.47506 0.47814 0.47862 0.48076 Eigenvalues --- 0.49520 0.50657 0.51908 0.52665 0.53332 Eigenvalues --- 0.54413 0.55856 0.56539 0.61448 0.63132 Eigenvalues --- 0.66556 1.26103 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.15524851D-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= 2.38700371D-03 Skip linear search -- no minimum in search direction. 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 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00001 -0.00001 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92482 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.005002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716845 2.594893 2 9 0 -3.548986 -0.961962 1.776651 3 9 0 -6.994120 -0.947339 -1.385838 4 8 0 -0.814751 0.224939 -1.275976 5 7 0 -2.101916 2.015403 0.698681 6 7 0 1.550935 -1.060914 0.252289 7 7 0 -1.836220 2.723529 -0.423196 8 7 0 -3.642128 3.569111 0.631578 9 7 0 8.616271 1.014719 -1.665543 10 6 0 -1.510495 -0.227556 -0.142387 11 6 0 -0.881031 -1.589880 0.279212 12 6 0 -1.350837 0.812439 0.994245 13 6 0 -2.997672 -0.432033 -0.467442 14 6 0 -0.814487 -2.562914 -0.902301 15 6 0 0.484318 -1.420826 0.894329 16 6 0 -3.942807 -0.785219 0.493554 17 6 0 -3.470388 -0.263490 -1.768773 18 6 0 2.651579 -0.990962 1.079625 19 6 0 -5.287131 -0.963941 0.218991 20 6 0 -4.810657 -0.433358 -2.097479 21 6 0 -3.185567 2.525979 1.302932 22 6 0 2.407048 -1.309658 2.386697 23 6 0 -5.697948 -0.780516 -1.092126 24 6 0 3.945304 -0.575424 0.504098 25 6 0 -2.786493 3.642774 -0.416318 26 6 0 5.143793 -0.717344 1.213533 27 6 0 3.978020 -0.023402 -0.781870 28 6 0 6.346654 -0.308187 0.660831 29 6 0 5.176127 0.387173 -1.344909 30 6 0 6.366458 0.247960 -0.623223 31 6 0 7.610812 0.671948 -1.200505 32 1 0 -1.537700 -2.008210 1.047566 33 1 0 -0.294341 1.072324 1.085258 34 1 0 -1.710227 0.424355 1.946360 35 1 0 -0.148912 -2.172569 -1.672753 36 1 0 -1.807654 -2.710400 -1.333214 37 1 0 -0.435138 -3.531215 -0.567394 38 1 0 -0.997088 1.175226 -1.371428 39 1 0 -2.754355 0.001266 -2.537025 40 1 0 -5.985179 -1.234337 1.000769 41 1 0 -5.166179 -0.300165 -3.111843 42 1 0 -3.593513 2.113623 2.214411 43 1 0 3.090651 -1.315264 3.222515 44 1 0 -2.856948 4.391207 -1.192097 45 1 0 5.146229 -1.162883 2.202343 46 1 0 3.049919 0.079681 -1.331674 47 1 0 7.271347 -0.422535 1.214945 48 1 0 5.194744 0.816510 -2.340218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442978 0.000000 3 F 8.743266 4.676590 0.000000 4 O 4.605394 4.266533 6.290541 0.000000 5 N 5.066714 3.481485 6.087423 2.960038 0.000000 6 N 2.560454 5.323783 8.701398 3.096043 4.796490 7 N 5.960368 4.621227 6.403584 2.830828 1.353013 8 N 7.148884 4.674451 5.975294 4.776642 2.188781 9 N 9.351763 12.796462 15.735698 9.472047 11.021363 10 C 3.851068 2.894392 5.668721 1.404932 2.467395 11 C 2.836569 3.123234 6.368289 2.390935 3.829436 12 C 3.658190 2.931300 6.372461 2.405503 1.448654 13 C 5.009052 2.370807 4.132866 2.418777 2.855200 14 C 3.924395 4.149375 6.405603 2.812785 5.018127 15 C 1.746807 4.154105 7.832648 3.017672 4.305177 16 C 5.227540 1.353762 3.587325 3.733148 3.357744 17 C 6.243761 3.614425 3.609844 2.744781 3.626899 18 C 2.535818 6.239687 9.955899 4.363796 5.637292 19 C 6.533450 2.333978 2.342982 4.863182 4.387732 20 C 7.389973 4.108542 2.353321 4.132250 4.599154 21 C 5.931034 3.538674 5.813648 4.191219 1.341681 22 C 1.716823 5.997282 10.136333 5.113721 5.851169 23 C 7.488388 3.588989 1.339462 4.989023 4.894446 24 C 3.983694 7.611386 11.107708 5.144645 6.581726 25 C 7.093352 5.156947 6.301844 4.038362 2.088110 26 C 4.710918 8.714433 12.415255 6.526086 7.761010 27 C 4.967477 8.005170 11.027524 4.824569 6.581366 28 C 6.084587 9.979788 13.511981 7.437820 8.762353 29 C 6.286458 9.364395 12.243263 5.993470 7.732871 30 C 6.762839 10.273234 13.435600 7.210851 8.751265 31 C 8.194581 11.665085 14.695593 8.437750 9.987435 32 H 2.779031 2.381485 6.067900 3.302795 4.077931 33 H 3.339735 3.899879 7.421077 2.562092 2.075130 34 H 3.327035 2.309050 6.395671 3.350387 2.059504 35 H 4.385498 4.992441 6.959912 2.519686 5.193942 36 H 4.792735 3.969953 5.478191 3.099249 5.152514 37 H 3.834305 4.668153 7.096936 3.841209 5.928411 38 H 5.211140 4.581502 6.361594 0.972319 2.492367 39 H 6.448628 4.490773 4.494518 2.324293 3.866810 40 H 6.940251 2.571229 2.606957 5.834928 5.072652 41 H 8.342763 5.191402 2.596015 4.751954 5.410329 42 H 5.805425 3.106902 5.821976 4.844734 2.128837 43 H 2.454235 6.804420 11.093912 6.153113 6.665270 44 H 8.042136 6.160260 6.756760 4.640625 3.128827 45 H 4.446118 8.707947 12.661341 7.039746 8.055935 46 H 4.891286 7.368327 10.096555 3.867800 5.866068 47 H 6.788081 10.848323 14.510101 8.485805 9.698873 48 H 7.106962 9.826719 12.352749 6.131607 7.994592 6 7 8 9 10 6 N 0.000000 7 N 5.123584 0.000000 8 N 6.967704 2.255851 0.000000 9 N 7.609553 10.663865 12.730672 0.000000 10 C 3.197282 2.982256 4.422393 10.315747 0.000000 11 C 2.488974 4.473395 5.861997 10.038164 1.558813 12 C 3.532737 2.428374 3.602885 10.317879 1.548874 13 C 4.647939 3.362811 4.199085 11.764872 1.535959 14 C 3.030561 5.405549 6.924599 10.115393 2.552606 15 C 1.295926 4.929142 6.480436 8.866424 2.545182 16 C 5.505945 4.193979 4.366881 12.869806 2.575180 17 C 5.471222 3.661061 4.525484 12.154497 2.547078 18 C 1.378694 6.016332 7.784970 6.865584 4.404426 19 C 6.838835 5.091034 4.839920 14.169373 3.864691 20 C 6.810660 4.649348 4.983269 13.511695 3.841329 21 C 6.033582 2.199837 1.321850 12.262917 3.532247 22 C 2.313114 6.493644 7.967142 7.770316 4.786893 23 C 7.377830 5.257256 5.110461 14.437746 4.329264 24 C 2.456036 6.720787 8.646534 5.390160 5.504971 25 C 6.433117 1.322149 1.354852 11.768188 4.084441 26 C 3.735058 7.952299 9.793098 4.831897 6.808668 27 C 2.834900 6.440471 8.542285 4.834453 5.529414 28 C 4.871594 8.793511 10.714946 3.509024 7.898510 29 C 4.217821 7.448564 9.580858 3.511582 6.821646 30 C 5.066452 8.570436 10.619621 2.595382 7.905929 31 C 6.468039 9.698432 11.763449 1.159612 9.226427 32 H 3.327086 4.964032 5.975631 10.936278 2.141835 33 H 2.941019 2.716487 4.200886 9.325729 2.162367 34 H 3.963721 3.304069 3.917956 10.955862 2.197213 35 H 2.798400 5.327305 7.104885 9.326697 2.824714 36 H 4.063833 5.509676 6.830663 11.074527 2.769636 37 H 3.273950 6.411368 7.882699 10.188201 3.500169 38 H 3.758883 2.000132 4.091327 9.619196 1.934406 39 H 5.238704 3.566786 4.853628 11.448917 2.708106 40 H 7.575178 5.908151 5.357173 15.012322 4.726861 41 H 7.550877 5.240246 5.595286 13.920367 4.710304 42 H 6.355545 3.227543 2.150852 12.858477 3.921043 43 H 3.355244 7.340103 8.712082 7.736562 5.803121 44 H 7.158304 2.101011 2.148986 11.969109 4.924205 45 H 4.091362 8.411435 10.104171 5.634153 7.119309 46 H 2.461066 5.629353 7.798331 5.654205 4.722941 47 H 5.835867 9.773894 11.635183 3.488800 8.888257 48 H 4.850068 7.533004 9.721044 3.493038 7.133076 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525525 2.529290 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892274 3.867349 2.493820 0.000000 16 C 3.172995 3.085695 1.393390 3.859404 4.490440 17 C 3.557854 3.644775 1.394750 3.618278 4.906245 18 C 3.671335 4.390772 5.883865 4.291000 2.217237 19 C 4.450746 4.387591 2.448620 4.880425 5.828760 20 C 4.735838 4.804282 2.438019 4.683251 6.161393 21 C 4.826923 2.529376 3.452443 6.031741 5.404838 22 C 3.915543 4.534745 6.174734 4.771419 2.436475 23 C 5.073295 5.078171 2.793413 5.202035 6.525060 24 C 4.936923 5.496865 7.012088 5.346372 3.584050 25 C 5.612059 3.472980 4.080595 6.529590 6.168957 26 C 6.158959 6.675967 8.318085 6.586651 4.723080 27 C 5.214415 5.678903 6.994722 5.425104 4.119271 28 C 7.350361 7.785778 9.413011 7.668711 5.971556 29 C 6.575383 6.946492 8.261479 6.692262 5.504191 30 C 7.531145 7.905155 9.390080 7.716532 6.299792 31 C 8.911612 9.227557 10.690935 9.029890 7.717185 32 H 1.093884 2.827335 2.628898 2.152374 2.111175 33 H 2.842754 1.091791 3.461498 4.175632 2.618885 34 H 2.743008 1.089171 2.866593 4.223860 3.054094 35 H 2.164646 4.179447 3.549321 1.090393 2.748820 36 H 2.171200 4.246897 2.712316 1.092620 3.446459 37 H 2.164334 4.705799 4.022624 1.092554 2.726861 38 H 3.222405 2.419331 2.720810 3.771885 3.750694 39 H 3.737951 3.885580 2.128408 3.606997 4.928035 40 H 5.167145 5.066208 3.424111 5.667702 6.473059 41 H 5.614723 5.714427 3.422377 5.379529 7.016652 42 H 4.981816 2.865568 3.745361 6.269520 5.555506 43 H 4.951031 5.405472 7.173811 5.815568 3.496365 44 H 6.468570 4.456012 4.879402 7.253650 7.021179 45 H 6.341026 6.897337 8.601454 6.865058 4.848799 46 H 4.564510 5.031251 6.130425 4.701202 3.713343 47 H 8.288520 8.712975 10.405925 8.628132 6.867543 48 H 7.040396 7.345971 8.495990 7.042654 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623575 6.791250 0.000000 19 C 1.383666 2.782515 7.985270 0.000000 20 C 2.755072 1.390404 8.129569 2.423753 0.000000 21 C 3.491781 4.159042 6.818432 4.215571 4.791804 22 C 6.646780 7.273696 1.367406 8.001178 8.542306 23 C 2.365358 2.384782 8.629913 1.386161 1.385113 24 C 7.890908 7.762457 1.475678 9.245004 9.135385 25 C 4.666053 4.189957 7.299450 5.280022 4.851638 26 C 9.115332 9.127116 2.510762 10.481130 10.494500 27 C 8.058944 7.517341 2.482092 9.366395 8.896052 28 C 10.301872 10.113323 3.780893 11.660626 11.493892 29 C 9.376002 8.681316 3.761776 10.665414 10.048656 30 C 10.420922 9.916522 4.270239 11.746666 11.294491 31 C 11.767722 11.135123 5.705983 13.078533 12.502766 32 H 2.754483 3.835504 4.311135 3.979355 4.804551 33 H 4.136652 4.474055 3.596614 5.461203 5.726605 34 H 2.925428 4.168154 4.666873 4.207780 5.167298 35 H 4.583805 3.832233 4.100553 5.607207 4.993708 36 H 3.406212 2.990278 5.353786 4.191207 3.845393 37 H 4.579285 4.618883 4.323584 5.545370 5.575217 38 H 3.999846 2.888771 4.900286 5.050736 4.202142 39 H 3.348938 1.083056 6.579422 3.865515 2.147202 40 H 2.151803 3.864852 8.640547 1.082387 3.408843 41 H 3.838073 2.163536 8.897356 3.398483 1.083084 42 H 3.389195 4.640213 7.065930 4.039981 5.153731 43 H 7.562917 8.310621 2.211319 8.906841 9.566126 44 H 5.551207 4.730229 8.029467 6.047692 5.283287 45 H 9.255980 9.530202 2.741045 10.622064 10.870154 46 H 7.278580 6.543946 2.668204 8.544010 7.914438 47 H 11.243185 11.149563 4.656573 12.609537 12.527853 48 H 9.700034 8.750856 4.629252 10.935688 10.086087 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793878 8.835901 0.000000 24 C 7.817043 2.539588 9.776620 0.000000 25 C 2.088615 7.704306 5.338425 7.997340 0.000000 26 C 8.938980 3.035938 11.084376 1.399933 9.195459 27 C 7.884334 3.763273 9.710501 1.399826 7.702799 28 C 9.965342 4.416113 12.180656 2.421252 10.009231 29 C 9.027927 4.946910 10.939510 2.420815 8.652429 30 C 10.007029 5.211787 12.117240 2.794781 9.764429 31 C 11.236833 6.623740 13.388221 4.230550 10.841803 32 H 4.831102 4.224013 4.836649 5.693116 5.969594 33 H 3.243405 3.829502 6.113344 4.585566 3.882365 34 H 2.647159 4.489170 5.156164 5.921546 4.135071 35 H 6.336587 4.874082 5.750368 4.904301 6.507970 36 H 6.022256 5.793403 4.349363 6.405495 6.493199 37 H 6.910324 4.662615 5.961447 5.391945 7.551013 38 H 3.710280 5.646795 5.099119 5.568628 3.194213 39 H 4.615776 7.252698 3.371002 7.380138 4.214144 40 H 4.697776 8.506229 2.160710 9.964705 6.002161 41 H 5.603584 9.413117 2.143075 9.806627 5.336246 42 H 1.080393 6.910518 4.872153 8.184736 3.148066 43 H 7.604660 1.079786 9.805180 2.944076 8.506707 44 H 3.132449 8.545015 5.901525 8.591574 1.080254 45 H 9.156171 2.749298 11.340013 2.161333 9.637416 46 H 7.197694 4.021172 8.793321 2.144979 6.899073 47 H 10.865014 5.081476 13.177759 3.404591 10.970319 48 H 9.296475 5.885199 11.079665 3.404221 8.682701 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720739 3.722357 2.454247 2.455533 1.435770 32 H 6.807072 6.140804 8.074818 7.519127 8.387941 33 H 5.726489 4.789557 6.796232 6.025045 6.925658 34 H 6.986995 6.324546 8.191614 7.632542 8.477424 35 H 6.201698 4.737527 7.149400 5.917415 7.029262 36 H 7.666864 6.402965 8.731528 7.639914 8.721931 37 H 6.497233 5.641517 7.608492 6.888003 7.781194 38 H 6.926346 5.151310 7.762805 6.223368 7.459320 39 H 8.772903 6.957446 9.651446 8.028860 9.322699 40 H 11.143005 10.193601 12.371234 11.519820 12.545816 41 H 11.188317 9.440431 12.115216 10.514645 11.810816 42 H 9.238866 8.418592 10.348222 9.620601 10.523017 43 H 2.934093 4.300166 4.263565 5.301779 5.288126 44 H 9.792661 8.147015 10.498759 8.976967 10.127257 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870976 2.148097 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238717 3.322206 0.000000 34 H 9.841027 2.599033 1.779352 0.000000 35 H 8.278140 3.058739 4.261116 4.720138 0.000000 36 H 10.008266 2.496809 4.737945 4.537817 1.776506 37 H 9.099709 2.478564 4.893225 4.857092 1.774729 38 H 8.624294 4.034607 2.557294 3.475643 3.466689 39 H 10.472477 4.285736 4.507745 4.622764 3.501551 40 H 13.904334 4.514547 6.141128 4.681946 6.487682 41 H 12.955682 5.777885 6.575271 6.168788 5.545254 42 H 11.801566 4.751568 3.639206 2.544060 6.734001 43 H 6.629024 5.160641 4.661182 5.263390 5.932402 44 H 11.108868 6.907173 4.771612 5.186597 7.116716 45 H 4.584773 6.835422 5.986972 7.042431 6.638851 46 H 4.601057 5.573717 4.243934 5.789930 3.927020 47 H 2.673486 8.952190 7.713045 9.051015 8.152403 48 H 2.675299 8.048723 6.475291 8.136779 6.159121 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969453 4.807582 0.000000 39 H 3.114247 4.662256 2.413459 0.000000 40 H 5.007790 6.207877 6.026140 4.947820 0.000000 41 H 4.500271 6.268704 4.752593 2.497633 4.296163 42 H 6.248690 7.041162 4.525511 5.267103 4.289735 43 H 6.833334 5.630722 6.634490 8.310815 9.344164 44 H 7.180094 8.307839 3.719378 4.592488 6.800091 45 H 7.953078 6.665739 7.481907 9.286338 11.196299 46 H 5.601836 5.076250 4.192859 5.928627 9.423371 47 H 9.703386 8.498855 8.809608 10.713150 13.283086 48 H 7.904855 7.330839 6.277422 7.993218 11.847315 41 42 43 44 45 41 H 0.000000 42 H 6.055463 0.000000 43 H 10.456087 7.579683 0.000000 44 H 5.570184 4.163437 9.350216 0.000000 45 H 11.633168 9.333741 2.299863 10.316054 0.000000 46 H 8.415316 7.800437 4.763209 7.314357 4.292756 47 H 13.169211 11.201617 4.722872 11.469452 2.457478 48 H 10.449455 9.983016 6.317885 8.884053 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833025 0.0629031 0.0598301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412951996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991242382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000006 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2044 93. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000321 -0.000001962 -0.000000782 2 9 -0.000000075 -0.000001147 -0.000000106 3 9 0.000000502 0.000000984 -0.000000150 4 8 -0.000000248 0.000000258 0.000000530 5 7 0.000000404 -0.000000423 0.000001294 6 7 -0.000000243 -0.000000269 -0.000000924 7 7 -0.000000800 0.000000337 0.000002426 8 7 -0.000000253 -0.000000604 0.000002786 9 7 0.000000340 0.000001320 0.000000151 10 6 0.000000409 0.000000284 -0.000000592 11 6 0.000000078 -0.000000818 -0.000000790 12 6 0.000000207 -0.000000317 0.000001175 13 6 0.000000178 0.000000244 -0.000000026 14 6 -0.000000020 0.000000675 -0.000001713 15 6 -0.000000234 -0.000000306 -0.000001482 16 6 -0.000000214 -0.000000301 -0.000000601 17 6 -0.000000408 0.000001183 -0.000000187 18 6 0.000000339 -0.000000864 -0.000000452 19 6 0.000000266 -0.000000144 -0.000000014 20 6 0.000000471 0.000001447 0.000000035 21 6 -0.000000313 -0.000000856 0.000002270 22 6 -0.000000017 -0.000001594 -0.000001119 23 6 -0.000000998 0.000000659 -0.000000368 24 6 0.000000035 -0.000000365 -0.000000393 25 6 0.000000779 0.000000581 0.000002528 26 6 0.000000052 -0.000000962 -0.000000515 27 6 0.000000210 0.000000697 -0.000000425 28 6 0.000000409 -0.000000243 -0.000000715 29 6 -0.000000007 0.000000972 0.000000021 30 6 0.000000178 0.000000491 -0.000000199 31 6 -0.000001235 0.000000475 0.000000720 32 1 0.000000221 -0.000000580 -0.000001502 33 1 0.000000102 -0.000000870 0.000001058 34 1 0.000000029 -0.000001467 0.000000336 35 1 -0.000000070 0.000001188 -0.000001552 36 1 -0.000000003 0.000000914 -0.000001747 37 1 -0.000000019 0.000000411 -0.000002409 38 1 -0.000000372 0.000000993 0.000000857 39 1 -0.000000061 0.000001706 0.000000188 40 1 -0.000000046 -0.000000703 -0.000000505 41 1 -0.000000194 0.000002114 0.000000093 42 1 0.000000226 -0.000001807 0.000001767 43 1 0.000000232 -0.000002305 -0.000001043 44 1 -0.000000031 0.000000868 0.000003332 45 1 0.000000091 -0.000001584 -0.000001107 46 1 -0.000000052 0.000000947 0.000000018 47 1 -0.000000040 -0.000000885 -0.000000649 48 1 -0.000000128 0.000001625 0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001090 RMS 0.000000204 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 66 123 126 DE= 7.09D-11 DEPred=-4.01D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.94927310D-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= 2.70434603D-03 Quartic linear search produced a step of -0.79847. Iteration 1 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 0.00000 -0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92250 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92482 0.00000 -0.00000 0.00000 -0.00000 1.92481 A19 1.90168 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A29 2.03111 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 -0.00000 0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 -0.00000 0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12922 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83083 -0.00000 -0.00001 -0.00000 -0.00002 -2.83085 D6 -0.74548 -0.00000 -0.00002 -0.00000 -0.00002 -0.74550 D7 1.36992 -0.00000 -0.00001 -0.00000 -0.00001 1.36991 D8 3.03580 0.00000 0.00001 0.00001 0.00001 3.03581 D9 0.01143 0.00000 0.00000 -0.00000 0.00000 0.01143 D10 -1.03236 -0.00000 -0.00001 0.00001 -0.00001 -1.03237 D11 1.05130 0.00000 -0.00001 0.00000 -0.00000 1.05129 D12 3.11691 -0.00000 -0.00001 0.00000 -0.00001 3.11691 D13 1.96475 -0.00000 -0.00000 0.00001 0.00001 1.96476 D14 -2.23478 0.00000 -0.00000 0.00001 0.00001 -2.23477 D15 -0.16917 -0.00000 -0.00000 0.00001 0.00001 -0.16916 D16 -0.01773 -0.00000 -0.00000 0.00000 0.00000 -0.01773 D17 3.12859 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D18 -3.02687 -0.00000 -0.00001 -0.00001 -0.00001 -3.02689 D19 0.11944 -0.00000 -0.00001 -0.00001 -0.00002 0.11942 D20 -0.00583 0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D21 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D22 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 0.00000 0.00000 -0.00000 0.00000 -3.12669 D24 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D25 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 -0.00000 -0.00000 -0.00000 0.01536 D27 -3.13120 -0.00000 0.00000 0.00000 0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D29 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D30 -0.90578 0.00000 -0.00000 -0.00000 -0.00001 -0.90579 D31 1.26151 0.00000 -0.00000 -0.00000 -0.00001 1.26151 D32 -2.97533 0.00000 -0.00000 -0.00000 -0.00001 -2.97534 D33 -2.97621 -0.00000 -0.00000 -0.00000 -0.00001 -2.97622 D34 -0.80892 -0.00000 -0.00000 -0.00000 -0.00001 -0.80893 D35 1.23742 -0.00000 -0.00000 -0.00000 -0.00001 1.23742 D36 1.19003 -0.00000 -0.00000 -0.00000 -0.00001 1.19003 D37 -2.92586 -0.00000 -0.00001 -0.00000 -0.00001 -2.92587 D38 -0.87951 -0.00000 -0.00001 -0.00000 -0.00001 -0.87952 D39 1.23619 0.00000 0.00000 0.00000 0.00000 1.23619 D40 -0.84766 -0.00000 0.00000 0.00000 0.00000 -0.84766 D41 -2.95397 0.00000 0.00000 0.00000 0.00000 -2.95396 D42 -2.99277 -0.00000 0.00000 -0.00000 0.00000 -2.99277 D43 1.20657 -0.00000 0.00000 0.00000 0.00000 1.20657 D44 -0.89974 -0.00000 0.00000 0.00000 0.00000 -0.89974 D45 -0.88384 0.00000 0.00000 -0.00000 0.00000 -0.88384 D46 -2.96768 -0.00000 0.00000 -0.00000 0.00000 -2.96768 D47 1.20919 0.00000 0.00000 -0.00000 0.00000 1.20920 D48 -3.05985 0.00000 0.00003 -0.00000 0.00002 -3.05982 D49 0.07813 0.00000 0.00003 -0.00000 0.00003 0.07817 D50 1.16149 0.00000 0.00003 -0.00000 0.00002 1.16152 D51 -1.98371 0.00000 0.00004 -0.00000 0.00003 -1.98368 D52 -0.95687 0.00000 0.00003 -0.00000 0.00003 -0.95685 D53 2.18111 0.00000 0.00004 -0.00000 0.00004 2.18114 D54 1.11783 -0.00000 -0.00001 -0.00001 -0.00002 1.11781 D55 -0.98360 -0.00000 -0.00001 -0.00001 -0.00002 -0.98361 D56 -3.07330 -0.00000 -0.00001 -0.00001 -0.00002 -3.07332 D57 -1.06846 0.00000 -0.00001 -0.00001 -0.00001 -1.06847 D58 3.11330 0.00000 -0.00001 -0.00001 -0.00001 3.11329 D59 1.02360 0.00000 -0.00001 -0.00001 -0.00001 1.02358 D60 -3.12314 -0.00000 -0.00001 -0.00001 -0.00002 -3.12316 D61 1.05862 -0.00000 -0.00001 -0.00001 -0.00002 1.05860 D62 -1.03109 -0.00000 -0.00001 -0.00001 -0.00002 -1.03110 D63 1.92892 0.00000 0.00001 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0.00079 D82 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D83 3.13423 -0.00000 0.00000 -0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 -0.00000 0.00000 -0.00000 0.00000 -3.12287 D87 3.13061 -0.00000 -0.00000 0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93239 0.00000 0.00002 0.00000 0.00002 -2.93237 D90 0.21102 0.00000 0.00002 0.00000 0.00002 0.21104 D91 0.22472 0.00000 0.00002 0.00000 0.00003 0.22475 D92 -2.91505 0.00000 0.00002 0.00000 0.00002 -2.91503 D93 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00996 0.00000 0.00000 -0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 -0.00000 0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.371634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716838 2.594902 2 9 0 -3.549016 -0.961899 1.776654 3 9 0 -6.994104 -0.947372 -1.385883 4 8 0 -0.814747 0.224942 -1.275966 5 7 0 -2.101918 2.015407 0.698694 6 7 0 1.550931 -1.060913 0.252293 7 7 0 -1.836218 2.723541 -0.423176 8 7 0 -3.642116 3.569128 0.631610 9 7 0 8.616260 1.014716 -1.665560 10 6 0 -1.510495 -0.227551 -0.142381 11 6 0 -0.881035 -1.589877 0.279223 12 6 0 -1.350840 0.812442 0.994254 13 6 0 -2.997671 -0.432031 -0.467446 14 6 0 -0.814493 -2.562916 -0.902285 15 6 0 0.484315 -1.420821 0.894337 16 6 0 -3.942819 -0.785190 0.493547 17 6 0 -3.470369 -0.263529 -1.768788 18 6 0 2.651578 -0.990960 1.079626 19 6 0 -5.287139 -0.963922 0.218971 20 6 0 -4.810632 -0.433409 -2.097508 21 6 0 -3.185564 2.525986 1.302953 22 6 0 2.407049 -1.309651 2.386699 23 6 0 -5.697938 -0.780538 -1.092158 24 6 0 3.945301 -0.575423 0.504095 25 6 0 -2.786481 3.642796 -0.416286 26 6 0 5.143795 -0.717367 1.213517 27 6 0 3.978010 -0.023379 -0.781865 28 6 0 6.346655 -0.308209 0.660810 29 6 0 5.176114 0.387196 -1.344907 30 6 0 6.366450 0.247960 -0.623234 31 6 0 7.610802 0.671947 -1.200519 32 1 0 -1.537706 -2.008199 1.047579 33 1 0 -0.294344 1.072326 1.085270 34 1 0 -1.710231 0.424355 1.946367 35 1 0 -0.148928 -2.172569 -1.672746 36 1 0 -1.807662 -2.710414 -1.333189 37 1 0 -0.435131 -3.531211 -0.567377 38 1 0 -0.997096 1.175226 -1.371428 39 1 0 -2.754325 0.001204 -2.537039 40 1 0 -5.985198 -1.234294 1.000747 41 1 0 -5.166140 -0.300249 -3.111882 42 1 0 -3.593510 2.113620 2.214426 43 1 0 3.090656 -1.315254 3.222514 44 1 0 -2.856930 4.391238 -1.192057 45 1 0 5.146235 -1.162926 2.202317 46 1 0 3.049904 0.079722 -1.331657 47 1 0 7.271352 -0.422576 1.214913 48 1 0 5.194727 0.816551 -2.340209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443020 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605391 4.266534 6.290538 0.000000 5 N 5.066712 3.481443 6.087447 2.960043 0.000000 6 N 2.560455 5.323809 8.701387 3.096034 4.796490 7 N 5.960367 4.621191 6.403609 2.830839 1.353013 8 N 7.148880 4.674399 5.975356 4.776657 2.188781 9 N 9.351761 12.796476 15.735675 9.472033 11.021362 10 C 3.851071 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123264 6.368281 2.390936 3.829436 12 C 3.658190 2.931282 6.372475 2.405504 1.448654 13 C 5.009059 2.370808 4.132867 2.418775 2.855207 14 C 3.924395 4.149408 6.405580 2.812791 5.018131 15 C 1.746809 4.154136 7.832644 3.017666 4.305175 16 C 5.227563 1.353762 3.587325 3.733146 3.357729 17 C 6.243756 3.614425 3.609843 2.744778 3.626937 18 C 2.535818 6.239716 9.955894 4.363787 5.637292 19 C 6.533471 2.333978 2.342982 4.863180 4.387729 20 C 7.389970 4.108542 2.353320 4.132247 4.599194 21 C 5.931031 3.538620 5.813694 4.191229 1.341681 22 C 1.716823 5.997316 10.136336 5.113713 5.851167 23 C 7.488398 3.588989 1.339461 4.989021 4.894467 24 C 3.983694 7.611410 11.107698 5.144634 6.581726 25 C 7.093349 5.156905 6.301893 4.038380 2.088110 26 C 4.710919 8.714464 12.415248 6.526077 7.761021 27 C 4.967477 8.005183 11.027506 4.824553 6.581354 28 C 6.084588 9.979815 13.511970 7.437810 8.762363 29 C 6.286457 9.364406 12.243242 5.993454 7.732860 30 C 6.762838 10.273251 13.435582 7.210838 8.751264 31 C 8.194579 11.665099 14.695572 8.437735 9.987433 32 H 2.779036 2.381525 6.067897 3.302794 4.077923 33 H 3.339730 3.899868 7.421089 2.562092 2.075130 34 H 3.327035 2.309033 6.395690 3.350386 2.059503 35 H 4.385504 4.992462 6.959873 2.519684 5.193942 36 H 4.792732 3.969980 5.478164 3.099269 5.152525 37 H 3.834299 4.668203 7.096923 3.841210 5.928413 38 H 5.211146 4.581486 6.361583 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324291 3.866861 40 H 6.940281 2.571228 2.606957 5.834926 5.072638 41 H 8.342754 5.191402 2.596015 4.751951 5.410379 42 H 5.805418 3.106839 5.822022 4.844737 2.128835 43 H 2.454235 6.804455 11.093920 6.153105 6.665267 44 H 8.042132 6.160220 6.756814 4.640644 3.128827 45 H 4.446118 8.707984 12.661338 7.039740 8.055954 46 H 4.891284 7.368332 10.096532 3.867779 5.866043 47 H 6.788082 10.848354 14.510093 8.485797 9.698888 48 H 7.106961 9.826723 12.352723 6.131589 7.994573 6 7 8 9 10 6 N 0.000000 7 N 5.123586 0.000000 8 N 6.967704 2.255851 0.000000 9 N 7.609552 10.663859 12.730664 0.000000 10 C 3.197278 2.982262 4.422403 10.315739 0.000000 11 C 2.488973 4.473401 5.862003 10.038162 1.558814 12 C 3.532738 2.428374 3.602885 10.317878 1.548875 13 C 4.647934 3.362822 4.199108 11.764860 1.535959 14 C 3.030560 5.405562 6.924613 10.115391 2.552607 15 C 1.295926 4.929143 6.480436 8.866423 2.545180 16 C 5.505953 4.193966 4.366873 12.869805 2.575182 17 C 5.471201 3.661108 4.525558 12.154471 2.547077 18 C 1.378694 6.016331 7.784967 6.865582 4.404423 19 C 6.838838 5.091031 4.839929 14.169367 3.864693 20 C 6.810640 4.649394 4.983355 13.511665 3.841329 21 C 6.033582 2.199837 1.321850 12.262913 3.532253 22 C 2.313115 6.493639 7.967134 7.770314 4.786892 23 C 7.377822 5.257279 5.110516 14.437728 4.329266 24 C 2.456037 6.720785 8.646529 5.390158 5.504967 25 C 6.433119 1.322148 1.354853 11.768177 4.084452 26 C 3.735056 7.952307 9.793104 4.831895 6.808667 27 C 2.834902 6.440455 8.542268 4.834452 5.529404 28 C 4.871593 8.793517 10.714949 3.509022 7.898508 29 C 4.217822 7.448550 9.580840 3.511581 6.821637 30 C 5.066451 8.570431 10.619614 2.595381 7.905922 31 C 6.468037 9.698427 11.763440 1.159612 9.226419 32 H 3.327087 4.964030 5.975630 10.936278 2.141833 33 H 2.941020 2.716486 4.200882 9.325731 2.162367 34 H 3.963721 3.304068 3.917954 10.955864 2.197213 35 H 2.798405 5.327313 7.104894 9.326702 2.824708 36 H 4.063834 5.509701 6.830689 11.074530 2.769646 37 H 3.273938 6.411378 7.882712 10.188186 3.500171 38 H 3.758887 2.000147 4.091340 9.619194 1.934404 39 H 5.238673 3.566855 4.853719 11.448881 2.708104 40 H 7.575188 5.908135 5.357160 15.012322 4.726863 41 H 7.550849 5.240308 5.595396 13.920328 4.710303 42 H 6.355542 3.227542 2.150854 12.858475 3.921043 43 H 3.355244 7.340096 8.712072 7.736558 5.803121 44 H 7.158306 2.101010 2.148986 11.969094 4.924218 45 H 4.091359 8.411450 10.104186 5.634152 7.119311 46 H 2.461070 5.629325 7.798302 5.654204 4.722927 47 H 5.835866 9.773905 11.635194 3.488798 8.888257 48 H 4.850071 7.532981 9.721018 3.493037 7.133064 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173008 3.085692 1.393390 3.859415 4.490454 17 C 3.557836 3.644794 1.394750 3.618244 4.906229 18 C 3.671335 4.390773 5.883863 4.290998 2.217238 19 C 4.450753 4.387594 2.448620 4.880426 5.828769 20 C 4.735821 4.804301 2.438019 4.683214 6.161378 21 C 4.826924 2.529375 3.452460 6.031747 5.404836 22 C 3.915544 4.534745 6.174735 4.771417 2.436475 23 C 5.073289 5.078184 2.793414 5.202015 6.525057 24 C 4.936923 5.496866 7.012083 5.346370 3.584050 25 C 5.612069 3.472980 4.080616 6.529609 6.168959 26 C 6.158957 6.675977 8.318083 6.586642 4.723079 27 C 5.214416 5.678893 6.994710 5.425111 4.119272 28 C 7.350359 7.785786 9.413008 7.668703 5.971555 29 C 6.575384 6.946483 8.261466 6.692268 5.504191 30 C 7.531143 7.905155 9.390070 7.716530 6.299791 31 C 8.911609 9.227556 10.690924 9.029888 7.717183 32 H 1.093884 2.827327 2.628898 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618883 34 H 2.743003 1.089171 2.866599 4.223856 3.054091 35 H 2.164646 4.179446 3.549304 1.090393 2.748824 36 H 2.171201 4.246903 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726854 38 H 3.222407 2.419338 2.720800 3.771889 3.750697 39 H 3.737925 3.885602 2.128409 3.606949 4.928010 40 H 5.167157 5.066206 3.424111 5.667712 6.473076 41 H 5.614700 5.714451 3.422377 5.379481 7.016631 42 H 4.981810 2.865564 3.745371 6.269516 5.555499 43 H 4.951032 5.405471 7.173814 5.815567 3.496365 44 H 6.468583 4.456013 4.879425 7.253674 7.021182 45 H 6.341022 6.897353 8.601456 6.865042 4.848796 46 H 4.564512 5.031231 6.130409 4.701219 3.713344 47 H 8.288517 8.712987 10.405924 8.628121 6.867542 48 H 7.040397 7.345958 8.495974 7.042666 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791234 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491770 4.159098 6.818431 4.215577 4.791868 22 C 6.646797 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890916 7.762438 1.475678 9.245008 9.135364 25 C 4.666045 4.190028 7.299447 5.280027 4.851716 26 C 9.115345 9.127099 2.510762 10.481139 10.494481 27 C 8.058943 7.517316 2.482092 9.366390 8.896026 28 C 10.301882 10.113303 3.780893 11.660632 11.493870 29 C 9.375998 8.681290 3.761776 10.665406 10.048627 30 C 10.420923 9.916498 4.270238 11.746663 11.294465 31 C 11.767721 11.135097 5.705981 13.078528 12.502737 32 H 2.754500 3.835490 4.311137 3.979365 4.804538 33 H 4.136650 4.474069 3.596614 5.461207 5.726620 34 H 2.925430 4.168171 4.666876 4.207788 5.167318 35 H 4.583803 3.832183 4.100559 5.607194 4.993655 36 H 3.406222 2.990249 5.353785 4.191205 3.845357 37 H 4.579308 4.618854 4.323571 5.545385 5.575185 38 H 3.999831 2.888769 4.900290 5.050721 4.202137 39 H 3.348938 1.083056 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389181 4.640259 7.065926 4.039986 5.153788 43 H 7.562936 8.310612 2.211318 8.906860 9.566120 44 H 5.551201 4.730305 8.029462 6.047698 5.283372 45 H 9.255997 9.530187 2.741044 10.622079 10.870138 46 H 7.278573 6.543918 2.668203 8.543999 7.914409 47 H 11.243198 11.149544 4.656573 12.609546 12.527833 48 H 9.700025 8.750827 4.629251 10.935675 10.086056 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793920 8.835905 0.000000 24 C 7.817042 2.539588 9.776612 0.000000 25 C 2.088616 7.704298 5.338470 7.997334 0.000000 26 C 8.938990 3.035940 11.084371 1.399933 9.195463 27 C 7.884320 3.763271 9.710486 1.399827 7.702780 28 C 9.965350 4.416115 12.180649 2.421252 10.009233 29 C 9.027914 4.946907 10.939492 2.420815 8.652409 30 C 10.007026 5.211785 12.117226 2.794780 9.764420 31 C 11.236829 6.623738 13.388204 4.230548 10.841792 32 H 4.831095 4.224016 4.836647 5.693118 5.969597 33 H 3.243403 3.829498 6.113356 4.585568 3.882362 34 H 2.647157 4.489172 5.156181 5.921549 4.135070 35 H 6.336589 4.874089 5.750334 4.904307 6.507983 36 H 6.022270 5.793401 4.349341 6.405496 6.493233 37 H 6.910329 4.662605 5.961437 5.391931 7.551030 38 H 3.710290 5.646799 5.099109 5.568631 3.194228 39 H 4.615845 7.252677 3.371002 7.380107 4.214239 40 H 4.697764 8.506254 2.160709 9.964717 6.002148 41 H 5.603664 9.413101 2.143075 9.806598 5.336348 42 H 1.080393 6.910512 4.872193 8.184734 3.148067 43 H 7.604654 1.079786 9.805187 2.944074 8.506695 44 H 3.132450 8.545005 5.901573 8.591566 1.080254 45 H 9.156189 2.749302 11.340012 2.161333 9.637428 46 H 7.197668 4.021168 8.793301 2.144979 6.899042 47 H 10.865029 5.081478 13.177753 3.404591 10.970326 48 H 9.296454 5.885196 11.079642 3.404221 8.682673 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140806 8.074819 7.519128 8.387941 33 H 5.726500 4.789548 6.796242 6.025037 6.925659 34 H 6.987007 6.324539 8.191624 7.632536 8.477425 35 H 6.201697 4.737542 7.149400 5.917428 7.029267 36 H 7.666857 6.402977 8.731523 7.639925 8.721933 37 H 6.497208 5.641516 7.608469 6.888000 7.781180 38 H 6.926355 5.151302 7.762812 6.223361 7.459319 39 H 8.772873 6.957411 9.651415 8.028825 9.322665 40 H 11.143023 10.193602 12.371248 11.519818 12.545820 41 H 11.188289 9.440398 12.115185 10.514609 11.810781 42 H 9.238875 8.418577 10.348230 9.620588 10.523014 43 H 2.934096 4.300162 4.263566 5.301774 5.288123 44 H 9.792662 8.146994 10.498757 8.976944 10.127244 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238717 3.322199 0.000000 34 H 9.841028 2.599020 1.779351 0.000000 35 H 8.278145 3.058740 4.261120 4.720134 0.000000 36 H 10.008268 2.496805 4.737953 4.537814 1.776506 37 H 9.099695 2.478572 4.893222 4.857087 1.774729 38 H 8.624292 4.034606 2.557306 3.475648 3.466686 39 H 10.472442 4.285714 4.507764 4.622782 3.501483 40 H 13.904335 4.514566 6.141129 4.681950 6.487678 41 H 12.955644 5.777866 6.575290 6.168812 5.545188 42 H 11.801563 4.751553 3.639201 2.544055 6.733994 43 H 6.629020 5.160645 4.661177 5.263393 5.932409 44 H 11.108853 6.907179 4.771608 5.186597 7.116734 45 H 4.584772 6.835421 5.986990 7.042450 6.638844 46 H 4.601056 5.573719 4.243913 5.789913 3.927045 47 H 2.673484 8.952190 7.713060 9.051030 8.152399 48 H 2.675298 8.048725 6.475278 8.136768 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969468 4.807583 0.000000 39 H 3.114209 4.662209 2.413468 0.000000 40 H 5.007794 6.207905 6.026123 4.947820 0.000000 41 H 4.500224 6.268658 4.752592 2.497633 4.296163 42 H 6.248691 7.041158 4.525517 5.267158 4.289722 43 H 6.833332 5.630712 6.634494 8.310795 9.344192 44 H 7.180135 8.307860 3.719394 4.592592 6.800078 45 H 7.953063 6.665705 7.481920 9.286310 11.196324 46 H 5.601857 5.076261 4.192842 5.928590 9.423365 47 H 9.703376 8.498826 8.809618 10.713120 13.283104 48 H 7.904873 7.330844 6.277409 7.993182 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456074 7.579677 0.000000 44 H 5.570298 4.163439 9.350202 0.000000 45 H 11.633142 9.333759 2.299872 10.316064 0.000000 46 H 8.415281 7.800410 4.763202 7.314325 4.292755 47 H 13.169181 11.201632 4.722876 11.469456 2.457479 48 H 10.449415 9.982996 6.317879 8.884021 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403284592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981575372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 1653. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000031 -0.000001819 -0.000001261 2 9 0.000000037 -0.000001195 -0.000000451 3 9 -0.000000120 0.000000953 -0.000000227 4 8 -0.000000099 0.000000733 0.000000206 5 7 0.000000250 -0.000000353 0.000001506 6 7 0.000000046 -0.000000127 -0.000000647 7 7 -0.000000248 0.000000391 0.000002171 8 7 -0.000000089 -0.000000324 0.000002726 9 7 -0.000000053 0.000001268 0.000000356 10 6 -0.000000028 0.000000047 0.000000111 11 6 0.000000059 -0.000000113 -0.000000968 12 6 0.000000037 -0.000000668 0.000000633 13 6 0.000000019 0.000000280 -0.000000323 14 6 -0.000000020 0.000000578 -0.000001761 15 6 0.000000141 -0.000000656 -0.000000920 16 6 0.000000077 -0.000000497 -0.000000050 17 6 -0.000000092 0.000001326 0.000000119 18 6 -0.000000060 -0.000000672 -0.000000879 19 6 -0.000000040 -0.000000107 -0.000000340 20 6 -0.000000159 0.000001375 0.000000047 21 6 0.000000085 -0.000001216 0.000002011 22 6 0.000000236 -0.000001851 -0.000000968 23 6 0.000000092 0.000000809 -0.000000325 24 6 0.000000066 -0.000000381 -0.000000530 25 6 0.000000186 0.000000064 0.000002758 26 6 0.000000110 -0.000000804 -0.000000742 27 6 -0.000000045 0.000000497 -0.000000182 28 6 -0.000000057 -0.000000407 -0.000000591 29 6 0.000000134 0.000000906 0.000000219 30 6 0.000000146 0.000000556 -0.000000196 31 6 -0.000000424 0.000000665 0.000000297 32 1 0.000000100 -0.000000844 -0.000001263 33 1 0.000000039 -0.000000816 0.000000856 34 1 0.000000053 -0.000001416 0.000000450 35 1 -0.000000055 0.000001158 -0.000001439 36 1 -0.000000067 0.000000947 -0.000001767 37 1 -0.000000049 0.000000386 -0.000002411 38 1 -0.000000096 0.000001019 0.000000979 39 1 -0.000000105 0.000001709 0.000000214 40 1 0.000000047 -0.000000718 -0.000000478 41 1 -0.000000146 0.000002147 0.000000144 42 1 0.000000052 -0.000001536 0.000001841 43 1 0.000000187 -0.000002301 -0.000001025 44 1 -0.000000097 0.000000861 0.000003333 45 1 0.000000103 -0.000001562 -0.000000996 46 1 -0.000000076 0.000000898 -0.000000043 47 1 0.000000037 -0.000000826 -0.000000586 48 1 -0.000000143 0.000001638 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000072 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= -7.32D-11 DEPred=-5.37D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.08265756D-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= 2.70434586D-03 Quartic linear search produced a step of -0.02609. Iteration 1 RMS(Cart)= 0.00004705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 -0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 -0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 -0.00000 -0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 -0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 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1.92150 A58 2.11194 0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 -0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 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-0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.071093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716917 2.594880 2 9 0 -3.549013 -0.961822 1.776673 3 9 0 -6.994118 -0.947312 -1.385846 4 8 0 -0.814747 0.224910 -1.275992 5 7 0 -2.101876 2.015397 0.698682 6 7 0 1.550922 -1.060934 0.252287 7 7 0 -1.836190 2.723529 -0.423192 8 7 0 -3.642071 3.569125 0.631619 9 7 0 8.616223 1.014827 -1.665519 10 6 0 -1.510488 -0.227569 -0.142396 11 6 0 -0.881043 -1.589901 0.279207 12 6 0 -1.350804 0.812427 0.994232 13 6 0 -2.997669 -0.432029 -0.467447 14 6 0 -0.814506 -2.562941 -0.902302 15 6 0 0.484308 -1.420860 0.894324 16 6 0 -3.942820 -0.785141 0.493563 17 6 0 -3.470371 -0.263557 -1.768791 18 6 0 2.651569 -0.990994 1.079619 19 6 0 -5.287145 -0.963850 0.218999 20 6 0 -4.810639 -0.433420 -2.097500 21 6 0 -3.185513 2.525980 1.302955 22 6 0 2.407045 -1.309723 2.386685 23 6 0 -5.697947 -0.780497 -1.092133 24 6 0 3.945288 -0.575432 0.504097 25 6 0 -2.786449 3.642787 -0.416290 26 6 0 5.143778 -0.717329 1.213535 27 6 0 3.977996 -0.023408 -0.781872 28 6 0 6.346632 -0.308142 0.660838 29 6 0 5.176095 0.387195 -1.344905 30 6 0 6.366426 0.248008 -0.623215 31 6 0 7.610770 0.672028 -1.200488 32 1 0 -1.537720 -2.008218 1.047561 33 1 0 -0.294304 1.072301 1.085229 34 1 0 -1.710182 0.424346 1.946352 35 1 0 -0.148928 -2.172603 -1.672756 36 1 0 -1.807673 -2.710422 -1.333214 37 1 0 -0.435162 -3.531242 -0.567391 38 1 0 -0.997095 1.175193 -1.371460 39 1 0 -2.754324 0.001138 -2.537052 40 1 0 -5.985206 -1.234183 1.000787 41 1 0 -5.166149 -0.300284 -3.111875 42 1 0 -3.593449 2.113618 2.214435 43 1 0 3.090653 -1.315346 3.222499 44 1 0 -2.856905 4.391231 -1.192059 45 1 0 5.146220 -1.162869 2.202344 46 1 0 3.049894 0.079657 -1.331676 47 1 0 7.271325 -0.422470 1.214955 48 1 0 5.194707 0.816535 -2.340213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443032 0.000000 3 F 8.743270 4.676589 0.000000 4 O 4.605413 4.266533 6.290533 0.000000 5 N 5.066734 3.481393 6.087441 2.960048 0.000000 6 N 2.560455 5.323806 8.701385 3.096032 4.796458 7 N 5.960400 4.621145 6.403593 2.830850 1.353013 8 N 7.148896 4.674322 5.975332 4.776663 2.188782 9 N 9.351761 12.796437 15.735660 9.472006 11.021264 10 C 3.851083 2.894397 5.668721 1.404932 2.467397 11 C 2.836571 3.123292 6.368282 2.390936 3.829434 12 C 3.658211 2.931262 6.372476 2.405504 1.448653 13 C 5.009063 2.370808 4.132866 2.418774 2.855205 14 C 3.924383 4.149460 6.405598 2.812784 5.018132 15 C 1.746808 4.154147 7.832642 3.017676 4.305169 16 C 5.227568 1.353762 3.587325 3.733145 3.357702 17 C 6.243753 3.614426 3.609843 2.744775 3.626959 18 C 2.535818 6.239708 9.955889 4.363791 5.637264 19 C 6.533472 2.333978 2.342981 4.863177 4.387703 20 C 7.389965 4.108542 2.353320 4.132243 4.599210 21 C 5.931042 3.538545 5.813681 4.191232 1.341681 22 C 1.716823 5.997314 10.136331 5.113730 5.851166 23 C 7.488394 3.588989 1.339461 4.989017 4.894463 24 C 3.983695 7.611393 11.107691 5.144628 6.581676 25 C 7.093377 5.156841 6.301868 4.038389 2.088110 26 C 4.710920 8.714443 12.415240 6.526068 7.760951 27 C 4.967478 8.005163 11.027497 4.824541 6.581308 28 C 6.084589 9.979788 13.511960 7.437795 8.762280 29 C 6.286458 9.364380 12.243230 5.993435 7.732798 30 C 6.762839 10.273222 13.435570 7.210818 8.751184 31 C 8.194579 11.665064 14.695557 8.437710 9.987342 32 H 2.779035 2.381564 6.067889 3.302794 4.077923 33 H 3.339770 3.899857 7.421089 2.562088 2.075131 34 H 3.327038 2.309015 6.395700 3.350385 2.059502 35 H 4.385488 4.992507 6.959905 2.519683 5.193945 36 H 4.792725 3.970046 5.478187 3.099250 5.152526 37 H 3.834279 4.668257 7.096933 3.841207 5.928413 38 H 5.211178 4.581469 6.361566 0.972319 2.492383 39 H 6.448607 4.490773 4.494518 2.324287 3.866898 40 H 6.940284 2.571229 2.606955 5.834923 5.072602 41 H 8.342746 5.191403 2.596015 4.751947 5.410406 42 H 5.805418 3.106757 5.822016 4.844738 2.128836 43 H 2.454235 6.804451 11.093913 6.153125 6.665273 44 H 8.042164 6.160158 6.756784 4.640656 3.128827 45 H 4.446120 8.707967 12.661334 7.039735 8.055884 46 H 4.891285 7.368316 10.096523 3.867770 5.866019 47 H 6.788083 10.848325 14.510083 8.485781 9.698796 48 H 7.106962 9.826695 12.352710 6.131567 7.994516 6 7 8 9 10 6 N 0.000000 7 N 5.123569 0.000000 8 N 6.967675 2.255851 0.000000 9 N 7.609550 10.663769 12.730556 0.000000 10 C 3.197265 2.982266 4.422400 10.315704 0.000000 11 C 2.488972 4.473405 5.861998 10.038159 1.558814 12 C 3.532700 2.428375 3.602884 10.317794 1.548875 13 C 4.647926 3.362818 4.199098 11.764832 1.535959 14 C 3.030569 5.405567 6.924613 10.115413 2.552609 15 C 1.295926 4.929150 6.480429 8.866421 2.545180 16 C 5.505949 4.193936 4.366823 12.869774 2.575183 17 C 5.471193 3.661129 4.525582 12.154452 2.547076 18 C 1.378694 6.016320 7.784940 6.865581 4.404414 19 C 6.838837 5.090999 4.839874 14.169341 3.864693 20 C 6.810634 4.649407 4.983373 13.511650 3.841328 21 C 6.033545 2.199837 1.321850 12.262806 3.532249 22 C 2.313114 6.493656 7.967133 7.770314 4.786896 23 C 7.377818 5.257267 5.110495 14.437709 4.329265 24 C 2.456036 6.720752 8.646481 5.390157 5.504949 25 C 6.433100 1.322148 1.354853 11.768079 4.084453 26 C 3.735060 7.952253 9.793030 4.831894 6.808647 27 C 2.834896 6.440425 8.542228 4.834451 5.529383 28 C 4.871595 8.793448 10.714860 3.509022 7.898482 29 C 4.217817 7.448500 9.580781 3.511581 6.821610 30 C 5.066450 8.570363 10.619531 2.595380 7.905893 31 C 6.468035 9.698345 11.763342 1.159612 9.226386 32 H 3.327089 4.964033 5.975621 10.936278 2.141833 33 H 2.940976 2.716487 4.200885 9.325632 2.162367 34 H 3.963674 3.304068 3.917953 10.955771 2.197212 35 H 2.798408 5.327323 7.104901 9.326717 2.824713 36 H 4.063839 5.509699 6.830687 11.074544 2.769644 37 H 3.273962 6.411383 7.882708 10.188239 3.500172 38 H 3.758883 2.000159 4.091348 9.619152 1.934402 39 H 5.238659 3.566901 4.853771 11.448864 2.708101 40 H 7.575190 5.908091 5.357083 15.012295 4.726864 41 H 7.550842 5.240334 5.595434 13.920318 4.710303 42 H 6.355499 3.227542 2.150853 12.858363 3.921038 43 H 3.355243 7.340120 8.712077 7.736560 5.803126 44 H 7.158294 2.101010 2.148986 11.968999 4.924220 45 H 4.091367 8.411396 10.104108 5.634150 7.119294 46 H 2.461057 5.629318 7.798288 5.654204 4.722908 47 H 5.835870 9.773826 11.635090 3.488797 8.888230 48 H 4.850063 7.532934 9.720965 3.493037 7.133035 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529297 0.000000 14 C 1.532056 3.908652 3.081572 0.000000 15 C 1.507025 2.892263 3.867347 2.493818 0.000000 16 C 3.173022 3.085684 1.393390 3.859451 4.490457 17 C 3.557824 3.644805 1.394750 3.618230 4.906222 18 C 3.671335 4.390741 5.883855 4.291003 2.217237 19 C 4.450764 4.387588 2.448620 4.880462 5.828772 20 C 4.735812 4.804311 2.438019 4.683208 6.161372 21 C 4.826916 2.529374 3.452452 6.031745 5.404823 22 C 3.915544 4.534740 6.174735 4.771413 2.436475 23 C 5.073290 5.078187 2.793414 5.202032 6.525055 24 C 4.936922 5.496815 7.012070 5.346381 3.584050 25 C 5.612069 3.472980 4.080608 6.529612 6.168961 26 C 6.158962 6.675914 8.318068 6.586668 4.723083 27 C 5.214408 5.678844 6.994694 5.425109 4.119267 28 C 7.350362 7.785714 9.412988 7.668730 5.971557 29 C 6.575376 6.946423 8.261446 6.692272 5.504187 30 C 7.531141 7.905083 9.390048 7.716548 6.299791 31 C 8.911606 9.227476 10.690898 9.029907 7.717181 32 H 1.093884 2.827334 2.628892 2.152377 2.111177 33 H 2.842755 1.091791 3.461502 4.175628 2.618879 34 H 2.742997 1.089170 2.866605 4.223854 3.054068 35 H 2.164646 4.179441 3.549323 1.090393 2.748819 36 H 2.171201 4.246905 2.712327 1.092620 3.446458 37 H 2.164334 4.705797 4.022630 1.092554 2.726857 38 H 3.222408 2.419341 2.720791 3.771882 3.750709 39 H 3.737901 3.885618 2.128408 3.606911 4.927997 40 H 5.167175 5.066196 3.424111 5.667759 6.473082 41 H 5.614685 5.714465 3.422377 5.379464 7.016622 42 H 4.981798 2.865564 3.745366 6.269512 5.555478 43 H 4.951031 5.405472 7.173814 5.815560 3.496365 44 H 6.468585 4.456013 4.879417 7.253679 7.021189 45 H 6.341033 6.897292 8.601444 6.865077 4.848804 46 H 4.564497 5.031197 6.130395 4.701199 3.713335 47 H 8.288524 8.712910 10.405903 8.628155 6.867546 48 H 7.040386 7.345900 8.495952 7.042662 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791227 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755072 1.390404 8.129547 2.423753 0.000000 21 C 3.491727 4.159121 6.818396 4.215535 4.791887 22 C 6.646795 7.273683 1.367406 8.001190 8.542294 23 C 2.365359 2.384782 8.629904 1.386162 1.385113 24 C 7.890903 7.762428 1.475679 9.244997 9.135357 25 C 4.666002 4.190052 7.299433 5.279979 4.851730 26 C 9.115329 9.127088 2.510763 10.481126 10.494474 27 C 8.058927 7.517304 2.482092 9.366377 8.896016 28 C 10.301860 10.113290 3.780893 11.660614 11.493860 29 C 9.375977 8.681275 3.761776 10.665388 10.048615 30 C 10.420900 9.916483 4.270238 11.746644 11.294453 31 C 11.767693 11.135079 5.705980 13.078504 12.502722 32 H 2.754512 3.835469 4.311139 3.979372 4.804518 33 H 4.136645 4.474075 3.596580 5.461202 5.726626 34 H 2.925428 4.168185 4.666828 4.207790 5.167334 35 H 4.583841 3.832187 4.100556 5.607235 4.993667 36 H 3.406269 2.990224 5.353788 4.191253 3.845345 37 H 4.579340 4.618833 4.323588 5.545416 5.575171 38 H 3.999815 2.888766 4.900297 5.050702 4.202129 39 H 3.348938 1.083057 6.579386 3.865515 2.147203 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838073 2.163536 8.897327 3.398483 1.083084 42 H 3.389140 4.640280 7.065882 4.039948 5.153808 43 H 7.562933 8.310612 2.211319 8.906854 9.566117 44 H 5.551158 4.730328 8.029456 6.047647 5.283385 45 H 9.255985 9.530179 2.741046 10.622069 10.870133 46 H 7.278559 6.543907 2.668202 8.543987 7.914400 47 H 11.243175 11.149531 4.656574 12.609527 12.527823 48 H 9.700002 8.750811 4.629251 10.935655 10.086042 21 22 23 24 25 21 C 0.000000 22 C 6.867589 0.000000 23 C 4.793909 8.835901 0.000000 24 C 7.816985 2.539589 9.776604 0.000000 25 C 2.088615 7.704310 5.338448 7.997298 0.000000 26 C 8.938911 3.035938 11.084362 1.399934 9.195403 27 C 7.884272 3.763276 9.710475 1.399827 7.702750 28 C 9.965257 4.416113 12.180636 2.421252 10.009157 29 C 9.027849 4.946911 10.939478 2.420815 8.652359 30 C 10.006939 5.211787 12.117211 2.794780 9.764347 31 C 11.236730 6.623738 13.388186 4.230547 10.841704 32 H 4.831086 4.224017 4.836639 5.693120 5.969593 33 H 3.243405 3.829504 6.113356 4.585508 3.882364 34 H 2.647155 4.489147 5.156191 5.921486 4.135069 35 H 6.336591 4.874077 5.750364 4.904310 6.507994 36 H 6.022270 5.793398 4.349363 6.405503 6.493229 37 H 6.910323 4.662601 5.961447 5.391961 7.551032 38 H 3.710296 5.646824 5.099094 5.568622 3.194239 39 H 4.615886 7.252673 3.371003 7.380097 4.214294 40 H 4.697703 8.506251 2.160709 9.964707 6.002083 41 H 5.603697 9.413097 2.143075 9.806593 5.336382 42 H 1.080393 6.910489 4.872187 8.184670 3.148066 43 H 7.604649 1.079786 9.805182 2.944076 8.506715 44 H 3.132449 8.545024 5.901548 8.591538 1.080254 45 H 9.156106 2.749296 11.340006 2.161333 9.637366 46 H 7.197644 4.021174 8.793291 2.144979 6.899038 47 H 10.864924 5.081475 13.177741 3.404591 10.970237 48 H 9.296395 5.885201 11.079626 3.404221 8.682628 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435768 32 H 6.807081 6.140800 8.074826 7.519123 8.387942 33 H 5.726427 4.789487 6.796157 6.024964 6.925573 34 H 6.986931 6.324481 8.191540 7.632468 8.477344 35 H 6.201713 4.737533 7.149418 5.917426 7.029277 36 H 7.666879 6.402968 8.731545 7.639921 8.721944 37 H 6.497259 5.641531 7.608525 6.888025 7.781225 38 H 6.926338 5.151290 7.762785 6.223337 7.459289 39 H 8.772862 6.957399 9.651402 8.028811 9.322650 40 H 11.143011 10.193589 12.371231 11.519800 12.545800 41 H 11.188284 9.440391 12.115179 10.514601 11.810773 42 H 9.238788 8.418523 10.348130 9.620517 10.522922 43 H 2.934090 4.300171 4.263563 5.301783 5.288127 44 H 9.792609 8.146973 10.498687 8.976901 10.127178 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238624 3.322212 0.000000 34 H 9.840940 2.599025 1.779351 0.000000 35 H 8.278157 3.058741 4.261105 4.720127 0.000000 36 H 10.008280 2.496810 4.737948 4.537822 1.776506 37 H 9.099743 2.478570 4.893220 4.857083 1.774729 38 H 8.624254 4.034606 2.557308 3.475650 3.466684 39 H 10.472425 4.285684 4.507772 4.622797 3.501463 40 H 13.904310 4.514582 6.141121 4.681949 6.487727 41 H 12.955635 5.777841 6.575299 6.168830 5.545191 42 H 11.801459 4.751542 3.639205 2.544053 6.733994 43 H 6.629023 5.160645 4.661192 5.263372 5.932394 44 H 11.108770 6.907176 4.771610 5.186596 7.116749 45 H 4.584771 6.835436 5.986921 7.042373 6.638867 46 H 4.601055 5.573706 4.243870 5.789870 3.927018 47 H 2.673484 8.952201 7.712970 9.050939 8.152423 48 H 2.675298 8.048715 6.475207 8.136703 6.159130 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969446 4.807580 0.000000 39 H 3.114151 4.662166 2.413475 0.000000 40 H 5.007857 6.207951 6.026102 4.947821 0.000000 41 H 4.500196 6.268630 4.752588 2.497635 4.296163 42 H 6.248694 7.041149 4.525521 5.267194 4.289664 43 H 6.833327 5.630704 6.634525 8.310795 9.344186 44 H 7.180131 8.307865 3.719406 4.592651 6.800009 45 H 7.953095 6.665767 7.481906 9.286301 11.196315 46 H 5.601831 5.076253 4.192839 5.928579 9.423354 47 H 9.703407 8.498892 8.809588 10.713106 13.283086 48 H 7.904859 7.330859 6.277382 7.993166 11.847286 41 42 43 44 45 41 H 0.000000 42 H 6.055567 0.000000 43 H 10.456071 7.579658 0.000000 44 H 5.570333 4.163438 9.350229 0.000000 45 H 11.633140 9.333667 2.299853 10.316007 0.000000 46 H 8.415274 7.800379 4.763214 7.314331 4.292756 47 H 13.169175 11.201519 4.722868 11.469372 2.457478 48 H 10.449406 9.982932 6.317889 8.883983 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629035 0.0598305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6424995384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6003285412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 0.000005 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001895 -0.000001174 2 9 0.000000245 -0.000001403 -0.000000365 3 9 -0.000000288 0.000000939 -0.000000351 4 8 -0.000000080 0.000001163 0.000000195 5 7 -0.000000350 -0.000000174 0.000001851 6 7 -0.000000153 -0.000000126 -0.000000858 7 7 0.000000154 0.000000150 0.000001938 8 7 0.000000127 -0.000000651 0.000002807 9 7 -0.000000207 0.000001051 0.000000351 10 6 -0.000000073 0.000000081 -0.000000038 11 6 0.000000162 -0.000000216 -0.000001208 12 6 -0.000000012 -0.000000944 0.000000700 13 6 -0.000000022 0.000000160 0.000000416 14 6 -0.000000148 0.000000873 -0.000001403 15 6 -0.000000186 -0.000000714 -0.000000939 16 6 0.000000166 -0.000000371 -0.000000747 17 6 0.000000023 0.000001228 0.000000036 18 6 0.000000465 -0.000000969 -0.000000490 19 6 -0.000000331 -0.000000231 -0.000000603 20 6 -0.000000217 0.000001477 -0.000000106 21 6 0.000000048 -0.000000897 0.000002067 22 6 -0.000000105 -0.000001420 -0.000001108 23 6 0.000000233 0.000000638 0.000000294 24 6 0.000000002 -0.000000422 -0.000000630 25 6 0.000000067 0.000000378 0.000002688 26 6 -0.000000163 -0.000000836 -0.000000759 27 6 -0.000000027 0.000000473 0.000000225 28 6 0.000000181 -0.000000374 -0.000000757 29 6 -0.000000076 0.000001063 -0.000000100 30 6 -0.000000287 0.000000192 0.000000232 31 6 0.000000472 0.000001142 -0.000000003 32 1 -0.000000014 -0.000000822 -0.000001207 33 1 0.000000065 -0.000000719 0.000000774 34 1 0.000000171 -0.000001268 0.000000466 35 1 -0.000000111 0.000001120 -0.000001443 36 1 -0.000000159 0.000000905 -0.000001826 37 1 0.000000016 0.000000312 -0.000002424 38 1 0.000000116 0.000000891 0.000000934 39 1 -0.000000236 0.000001836 0.000000161 40 1 0.000000151 -0.000000747 -0.000000541 41 1 -0.000000128 0.000002200 0.000000130 42 1 0.000000168 -0.000001690 0.000001701 43 1 0.000000122 -0.000002296 -0.000001000 44 1 -0.000000113 0.000000788 0.000003304 45 1 0.000000134 -0.000001601 -0.000000946 46 1 -0.000000129 0.000000997 -0.000000086 47 1 0.000000047 -0.000000903 -0.000000610 48 1 -0.000000101 0.000001632 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000000931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000124 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= 7.32D-11 DEPred=-4.07D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.50033639D-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: 0.40401 0.59599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.575758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716876 2.594892 2 9 0 -3.549012 -0.961874 1.776663 3 9 0 -6.994113 -0.947341 -1.385860 4 8 0 -0.814747 0.224925 -1.275978 5 7 0 -2.101897 2.015403 0.698686 6 7 0 1.550927 -1.060922 0.252290 7 7 0 -1.836198 2.723536 -0.423185 8 7 0 -3.642096 3.569125 0.631602 9 7 0 8.616243 1.014771 -1.665540 10 6 0 -1.510492 -0.227561 -0.142387 11 6 0 -0.881038 -1.589889 0.279216 12 6 0 -1.350823 0.812435 0.994243 13 6 0 -2.997670 -0.432031 -0.467445 14 6 0 -0.814499 -2.562928 -0.902293 15 6 0 0.484312 -1.420839 0.894331 16 6 0 -3.942818 -0.785174 0.493556 17 6 0 -3.470373 -0.263537 -1.768786 18 6 0 2.651574 -0.990976 1.079623 19 6 0 -5.287141 -0.963893 0.218987 20 6 0 -4.810639 -0.433408 -2.097500 21 6 0 -3.185543 2.525982 1.302945 22 6 0 2.407048 -1.309686 2.386692 23 6 0 -5.697943 -0.780518 -1.092142 24 6 0 3.945296 -0.575427 0.504096 25 6 0 -2.786461 3.642791 -0.416295 26 6 0 5.143787 -0.717351 1.213525 27 6 0 3.978004 -0.023390 -0.781866 28 6 0 6.346645 -0.308179 0.660823 29 6 0 5.176105 0.387199 -1.344904 30 6 0 6.366439 0.247983 -0.623224 31 6 0 7.610787 0.671987 -1.200503 32 1 0 -1.537712 -2.008209 1.047572 33 1 0 -0.294326 1.072313 1.085252 34 1 0 -1.710210 0.424352 1.946360 35 1 0 -0.148927 -2.172586 -1.672749 36 1 0 -1.807668 -2.710415 -1.333202 37 1 0 -0.435149 -3.531227 -0.567383 38 1 0 -0.997093 1.175210 -1.371441 39 1 0 -2.754329 0.001183 -2.537042 40 1 0 -5.985200 -1.234251 1.000769 41 1 0 -5.166149 -0.300254 -3.111873 42 1 0 -3.593489 2.113618 2.214420 43 1 0 3.090655 -1.315299 3.222507 44 1 0 -2.856911 4.391233 -1.192066 45 1 0 5.146229 -1.162904 2.202328 46 1 0 3.049899 0.079696 -1.331664 47 1 0 7.271340 -0.422529 1.214932 48 1 0 5.194717 0.816549 -2.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605402 4.266534 6.290536 0.000000 5 N 5.066725 3.481430 6.087443 2.960044 0.000000 6 N 2.560455 5.323805 8.701387 3.096033 4.796474 7 N 5.960382 4.621181 6.403606 2.830843 1.353013 8 N 7.148891 4.674375 5.975336 4.776655 2.188781 9 N 9.351761 12.796457 15.735670 9.472021 11.021313 10 C 3.851077 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123273 6.368283 2.390936 3.829436 12 C 3.658201 2.931277 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855206 14 C 3.924389 4.149426 6.405590 2.812786 5.018131 15 C 1.746808 4.154137 7.832644 3.017671 4.305173 16 C 5.227563 1.353762 3.587325 3.733146 3.357722 17 C 6.243756 3.614426 3.609843 2.744777 3.626942 18 C 2.535818 6.239710 9.955892 4.363789 5.637279 19 C 6.533470 2.333978 2.342982 4.863179 4.387721 20 C 7.389969 4.108542 2.353320 4.132245 4.599197 21 C 5.931040 3.538595 5.813678 4.191226 1.341681 22 C 1.716823 5.997312 10.136334 5.113721 5.851168 23 C 7.488396 3.588989 1.339461 4.989019 4.894464 24 C 3.983694 7.611400 11.107696 5.144632 6.581702 25 C 7.093363 5.156887 6.301881 4.038380 2.088110 26 C 4.710919 8.714452 12.415245 6.526074 7.760989 27 C 4.967477 8.005172 11.027503 4.824548 6.581330 28 C 6.084588 9.979801 13.511967 7.437804 8.762324 29 C 6.286458 9.364392 12.243238 5.993446 7.732828 30 C 6.762838 10.273236 13.435579 7.210830 8.751225 31 C 8.194579 11.665082 14.695567 8.437725 9.987388 32 H 2.779035 2.381537 6.067895 3.302794 4.077926 33 H 3.339749 3.899865 7.421088 2.562091 2.075130 34 H 3.327041 2.309028 6.395691 3.350386 2.059502 35 H 4.385495 4.992479 6.959892 2.519684 5.193944 36 H 4.792730 3.970004 5.478176 3.099256 5.152523 37 H 3.834291 4.668219 7.096927 3.841208 5.928413 38 H 5.211159 4.581482 6.361579 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866870 40 H 6.940280 2.571228 2.606956 5.834925 5.072627 41 H 8.342752 5.191402 2.596015 4.751949 5.410385 42 H 5.805425 3.106809 5.822004 4.844733 2.128836 43 H 2.454235 6.804451 11.093917 6.153115 6.665272 44 H 8.042148 6.160204 6.756802 4.640646 3.128827 45 H 4.446119 8.707974 12.661337 7.039738 8.055923 46 H 4.891285 7.368323 10.096530 3.867775 5.866028 47 H 6.788082 10.848338 14.510089 8.485790 9.698845 48 H 7.106961 9.826709 12.352719 6.131580 7.994542 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609551 10.663810 12.730611 0.000000 10 C 3.197272 2.982265 4.422399 10.315723 0.000000 11 C 2.488973 4.473403 5.861999 10.038161 1.558814 12 C 3.532721 2.428374 3.602884 10.317839 1.548875 13 C 4.647931 3.362823 4.199099 11.764848 1.535959 14 C 3.030565 5.405563 6.924609 10.115403 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545180 16 C 5.505950 4.193961 4.366853 12.869791 2.575183 17 C 5.471199 3.661116 4.525555 12.154464 2.547077 18 C 1.378694 6.016323 7.784955 6.865582 4.404420 19 C 6.838837 5.091024 4.839904 14.169355 3.864693 20 C 6.810639 4.649400 4.983348 13.511660 3.841328 21 C 6.033565 2.199837 1.321850 12.262863 3.532248 22 C 2.313114 6.493645 7.967137 7.770314 4.786894 23 C 7.377821 5.257277 5.110498 14.437720 4.329265 24 C 2.456036 6.720765 8.646507 5.390158 5.504959 25 C 6.433107 1.322148 1.354853 11.768125 4.084451 26 C 3.735058 7.952278 9.793072 4.831895 6.808658 27 C 2.834900 6.440435 8.542246 4.834451 5.529395 28 C 4.871594 8.793480 10.714909 3.509022 7.898496 29 C 4.217820 7.448519 9.580809 3.511581 6.821625 30 C 5.066451 8.570394 10.619574 2.595380 7.905909 31 C 6.468036 9.698382 11.763392 1.159612 9.226404 32 H 3.327088 4.964034 5.975627 10.936278 2.141834 33 H 2.940999 2.716485 4.200884 9.325685 2.162367 34 H 3.963701 3.304068 3.917954 10.955822 2.197212 35 H 2.798406 5.327317 7.104893 9.326709 2.824711 36 H 4.063837 5.509698 6.830681 11.074537 2.769643 37 H 3.273953 6.411380 7.882707 10.188216 3.500171 38 H 3.758882 2.000151 4.091339 9.619171 1.934404 39 H 5.238670 3.566870 4.853724 11.448876 2.708103 40 H 7.575188 5.908125 5.357129 15.012309 4.726863 41 H 7.550849 5.240317 5.595394 13.920327 4.710303 42 H 6.355523 3.227543 2.150854 12.858425 3.921037 43 H 3.355244 7.340106 8.712079 7.736559 5.803124 44 H 7.158296 2.101011 2.148986 11.969041 4.924218 45 H 4.091362 8.411422 10.104154 5.634151 7.119304 46 H 2.461065 5.629314 7.798290 5.654204 4.722918 47 H 5.835868 9.773864 11.635147 3.488798 8.888245 48 H 4.850067 7.532951 9.720987 3.493037 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859428 4.490454 17 C 3.557833 3.644796 1.394750 3.618242 4.906228 18 C 3.671335 4.390759 5.883860 4.291001 2.217238 19 C 4.450757 4.387591 2.448620 4.880440 5.828769 20 C 4.735819 4.804302 2.438019 4.683215 6.161377 21 C 4.826920 2.529375 3.452451 6.031743 5.404831 22 C 3.915543 4.534744 6.174735 4.771415 2.436475 23 C 5.073291 5.078184 2.793414 5.202024 6.525057 24 C 4.936922 5.496843 7.012078 5.346376 3.584050 25 C 5.612068 3.472980 4.080613 6.529608 6.168959 26 C 6.158959 6.675949 8.318077 6.586654 4.723081 27 C 5.214413 5.678870 6.994704 5.425112 4.119270 28 C 7.350361 7.785753 9.412999 7.668716 5.971556 29 C 6.575381 6.946455 8.261458 6.692272 5.504190 30 C 7.531143 7.905122 9.390061 7.716540 6.299791 31 C 8.911608 9.227519 10.690912 9.029898 7.717183 32 H 1.093884 2.827332 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618881 34 H 2.743002 1.089171 2.866601 4.223856 3.054083 35 H 2.164646 4.179445 3.549314 1.090393 2.748821 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726857 38 H 3.222407 2.419338 2.720799 3.771885 3.750701 39 H 3.737918 3.885606 2.128408 3.606939 4.928008 40 H 5.167164 5.066203 3.424111 5.667730 6.473077 41 H 5.614696 5.714453 3.422377 5.379479 7.016629 42 H 4.981804 2.865564 3.745361 6.269511 5.555492 43 H 4.951031 5.405473 7.173815 5.815564 3.496365 44 H 6.468583 4.456012 4.879423 7.253673 7.021183 45 H 6.341027 6.897327 8.601451 6.865058 4.848800 46 H 4.564506 5.031214 6.130403 4.701212 3.713340 47 H 8.288520 8.712952 10.405915 8.628137 6.867544 48 H 7.040393 7.345930 8.495964 7.042666 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791232 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491751 4.159095 6.818417 4.215555 4.791863 22 C 6.646795 7.273686 1.367406 8.001191 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762436 1.475678 9.245003 9.135363 25 C 4.666033 4.190031 7.299438 5.280011 4.851715 26 C 9.115336 9.127096 2.510762 10.481133 10.494480 27 C 8.058935 7.517313 2.482092 9.366384 8.896024 28 C 10.301871 10.113299 3.780893 11.660623 11.493868 29 C 9.375988 8.681285 3.761776 10.665398 10.048624 30 C 10.420912 9.916493 4.270238 11.746655 11.294461 31 C 11.767708 11.135091 5.705981 13.078517 12.502733 32 H 2.754503 3.835483 4.311138 3.979368 4.804532 33 H 4.136649 4.474070 3.596599 5.461204 5.726621 34 H 2.925428 4.168174 4.666857 4.207787 5.167321 35 H 4.583820 3.832192 4.100557 5.607214 4.993667 36 H 3.406239 2.990240 5.353787 4.191224 3.845354 37 H 4.579317 4.618847 4.323582 5.545395 5.575182 38 H 3.999827 2.888769 4.900291 5.050716 4.202136 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389159 4.640254 7.065910 4.039961 5.153780 43 H 7.562933 8.310614 2.211319 8.906856 9.566120 44 H 5.551189 4.730309 8.029456 6.047683 5.283373 45 H 9.255991 9.530185 2.741045 10.622074 10.870138 46 H 7.278566 6.543915 2.668203 8.543994 7.914407 47 H 11.243186 11.149540 4.656573 12.609537 12.527830 48 H 9.700015 8.750822 4.629251 10.935666 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793906 8.835903 0.000000 24 C 7.817017 2.539588 9.776609 0.000000 25 C 2.088616 7.704304 5.338460 7.997314 0.000000 26 C 8.938957 3.035939 11.084368 1.399933 9.195433 27 C 7.884297 3.763273 9.710482 1.399827 7.702760 28 C 9.965309 4.416114 12.180644 2.421252 10.009194 29 C 9.027882 4.946909 10.939487 2.420815 8.652379 30 C 10.006986 5.211786 12.117220 2.794780 9.764381 31 C 11.236783 6.623738 13.388197 4.230547 10.841745 32 H 4.831092 4.224016 4.836644 5.693118 5.969597 33 H 3.243406 3.829502 6.113355 4.585540 3.882363 34 H 2.647156 4.489164 5.156182 5.921523 4.135070 35 H 6.336587 4.874082 5.750351 4.904308 6.507986 36 H 6.022264 5.793400 4.349351 6.405500 6.493226 37 H 6.910324 4.662606 5.961441 5.391949 7.551028 38 H 3.710289 5.646808 5.099105 5.568624 3.194229 39 H 4.615848 7.252678 3.371002 7.380106 4.214250 40 H 4.697738 8.506250 2.160709 9.964711 6.002128 41 H 5.603662 9.413102 2.143075 9.806598 5.336352 42 H 1.080393 6.910509 4.872176 8.184708 3.148067 43 H 7.604658 1.079786 9.805185 2.944075 8.506705 44 H 3.132450 8.545013 5.901564 8.591548 1.080254 45 H 9.156156 2.749300 11.340010 2.161333 9.637399 46 H 7.197654 4.021170 8.793298 2.144979 6.899033 47 H 10.864983 5.081477 13.177748 3.404590 10.970282 48 H 9.296423 5.885198 11.079636 3.404221 8.682643 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140803 8.074822 7.519126 8.387942 33 H 5.726467 4.789519 6.796204 6.025003 6.925619 34 H 6.986975 6.324513 8.191588 7.632506 8.477390 35 H 6.201702 4.737539 7.149407 5.917428 7.029272 36 H 7.666867 6.402973 8.731534 7.639924 8.721939 37 H 6.497235 5.641528 7.608499 6.888017 7.781205 38 H 6.926344 5.151293 7.762797 6.223346 7.459302 39 H 8.772872 6.957409 9.651412 8.028822 9.322662 40 H 11.143016 10.193596 12.371239 11.519809 12.545811 41 H 11.188289 9.440398 12.115185 10.514608 11.810780 42 H 9.238841 8.418553 10.348189 9.620556 10.522975 43 H 2.934093 4.300166 4.263565 5.301778 5.288125 44 H 9.792634 8.146976 10.498719 8.976915 10.127206 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238674 3.322205 0.000000 34 H 9.840989 2.599025 1.779351 0.000000 35 H 8.278151 3.058740 4.261113 4.720132 0.000000 36 H 10.008274 2.496808 4.737949 4.537818 1.776506 37 H 9.099722 2.478569 4.893222 4.857087 1.774729 38 H 8.624271 4.034606 2.557306 3.475648 3.466686 39 H 10.472437 4.285705 4.507765 4.622785 3.501484 40 H 13.904323 4.514571 6.141126 4.681949 6.487700 41 H 12.955643 5.777858 6.575292 6.168816 5.545198 42 H 11.801517 4.751549 3.639205 2.544055 6.733992 43 H 6.629021 5.160644 4.661185 5.263388 5.932400 44 H 11.108806 6.907179 4.771609 5.186596 7.116738 45 H 4.584772 6.835427 5.986960 7.042419 6.638852 46 H 4.601056 5.573713 4.243891 5.789894 3.927035 47 H 2.673484 8.952194 7.713019 9.050991 8.152409 48 H 2.675298 8.048721 6.475244 8.136738 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807581 0.000000 39 H 3.114187 4.662196 2.413471 0.000000 40 H 5.007819 6.207919 6.026118 4.947820 0.000000 41 H 4.500216 6.268650 4.752591 2.497633 4.296163 42 H 6.248686 7.041152 4.525515 5.267158 4.289692 43 H 6.833330 5.630710 6.634507 8.310798 9.344187 44 H 7.180128 8.307860 3.719396 4.592605 6.800058 45 H 7.953077 6.665736 7.481912 9.286309 11.196318 46 H 5.601846 5.076263 4.192836 5.928588 9.423360 47 H 9.703390 8.498860 8.809601 10.713117 13.283095 48 H 7.904868 7.330857 6.277392 7.993178 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055529 0.000000 43 H 10.456075 7.579677 0.000000 44 H 5.570304 4.163438 9.350215 0.000000 45 H 11.633144 9.333725 2.299864 10.316036 0.000000 46 H 8.415281 7.800395 4.763207 7.314319 4.292755 47 H 13.169181 11.201586 4.722872 11.469412 2.457479 48 H 10.449414 9.982965 6.317883 8.883992 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6414131289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992421663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000075 -0.000001975 -0.000001091 2 9 0.000000099 -0.000001263 -0.000000453 3 9 -0.000000064 0.000000943 -0.000000235 4 8 -0.000000099 0.000000917 0.000000292 5 7 0.000000065 -0.000000615 0.000001645 6 7 -0.000000156 -0.000000183 -0.000000572 7 7 0.000000022 0.000000403 0.000001798 8 7 0.000000220 -0.000000557 0.000002793 9 7 -0.000000153 0.000001187 0.000000386 10 6 0.000000099 0.000000079 -0.000000210 11 6 0.000000051 -0.000000258 -0.000000923 12 6 0.000000105 -0.000000874 0.000000715 13 6 -0.000000000 0.000000363 -0.000000073 14 6 -0.000000027 0.000000657 -0.000001678 15 6 0.000000315 -0.000000538 -0.000001191 16 6 0.000000116 -0.000000361 -0.000000107 17 6 -0.000000197 0.000001160 -0.000000090 18 6 -0.000000061 -0.000000774 -0.000001033 19 6 -0.000000081 -0.000000158 -0.000000306 20 6 0.000000004 0.000001453 0.000000022 21 6 -0.000000270 -0.000000626 0.000002101 22 6 0.000000155 -0.000001676 -0.000000938 23 6 -0.000000100 0.000000771 -0.000000347 24 6 0.000000056 -0.000000378 -0.000000498 25 6 -0.000000128 0.000000249 0.000002871 26 6 0.000000041 -0.000000856 -0.000000667 27 6 -0.000000115 0.000000493 -0.000000140 28 6 0.000000029 -0.000000497 -0.000000322 29 6 -0.000000202 0.000000959 -0.000000034 30 6 -0.000000104 0.000000397 0.000000000 31 6 0.000000242 0.000000951 0.000000009 32 1 0.000000020 -0.000000753 -0.000001263 33 1 0.000000082 -0.000000744 0.000000838 34 1 0.000000065 -0.000001421 0.000000527 35 1 -0.000000099 0.000001154 -0.000001440 36 1 -0.000000062 0.000000924 -0.000001755 37 1 -0.000000028 0.000000393 -0.000002400 38 1 -0.000000046 0.000000914 0.000000975 39 1 -0.000000142 0.000001702 0.000000234 40 1 0.000000025 -0.000000703 -0.000000451 41 1 -0.000000142 0.000002123 0.000000154 42 1 0.000000160 -0.000001633 0.000001753 43 1 0.000000205 -0.000002302 -0.000000952 44 1 -0.000000053 0.000000755 0.000003349 45 1 0.000000122 -0.000001518 -0.000001024 46 1 -0.000000030 0.000000894 -0.000000030 47 1 0.000000088 -0.000000817 -0.000000577 48 1 -0.000000103 0.000001641 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000080 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= -6.59D-11 DEPred=-5.58D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.26927397D-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: 0.54159 0.45841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 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0.00000 0.00000 0.00308 D80 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13423 0.00000 0.00000 -0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 -0.00000 0.00000 0.00000 0.00401 D86 -3.12287 0.00000 -0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 -0.00000 0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D89 -2.93239 -0.00000 -0.00001 -0.00000 -0.00001 -2.93240 D90 0.21102 -0.00000 -0.00001 -0.00000 -0.00001 0.21101 D91 0.22473 -0.00000 -0.00001 -0.00000 -0.00001 0.22471 D92 -2.91505 -0.00000 -0.00001 -0.00000 -0.00001 -2.91506 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13927 D101 -3.12981 0.00000 0.00000 -0.00000 0.00000 -3.12981 D102 0.02598 0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.247186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716895 2.594886 2 9 0 -3.549011 -0.961856 1.776666 3 9 0 -6.994115 -0.947335 -1.385855 4 8 0 -0.814747 0.224919 -1.275984 5 7 0 -2.101887 2.015401 0.698684 6 7 0 1.550924 -1.060927 0.252288 7 7 0 -1.836195 2.723532 -0.423191 8 7 0 -3.642077 3.569132 0.631614 9 7 0 8.616235 1.014796 -1.665530 10 6 0 -1.510491 -0.227564 -0.142392 11 6 0 -0.881041 -1.589894 0.279212 12 6 0 -1.350815 0.812431 0.994238 13 6 0 -2.997671 -0.432030 -0.467446 14 6 0 -0.814505 -2.562934 -0.902297 15 6 0 0.484309 -1.420849 0.894327 16 6 0 -3.942819 -0.785163 0.493557 17 6 0 -3.470373 -0.263545 -1.768789 18 6 0 2.651571 -0.990984 1.079621 19 6 0 -5.287142 -0.963880 0.218991 20 6 0 -4.810640 -0.433415 -2.097500 21 6 0 -3.185524 2.525988 1.302954 22 6 0 2.407045 -1.309701 2.386688 23 6 0 -5.697945 -0.780513 -1.092139 24 6 0 3.945292 -0.575429 0.504096 25 6 0 -2.786452 3.642792 -0.416292 26 6 0 5.143782 -0.717340 1.213530 27 6 0 3.978000 -0.023398 -0.781869 28 6 0 6.346638 -0.308161 0.660831 29 6 0 5.176101 0.387197 -1.344905 30 6 0 6.366434 0.247995 -0.623219 31 6 0 7.610780 0.672006 -1.200496 32 1 0 -1.537717 -2.008212 1.047567 33 1 0 -0.294316 1.072307 1.085242 34 1 0 -1.710198 0.424350 1.946356 35 1 0 -0.148932 -2.172595 -1.672754 36 1 0 -1.807674 -2.710419 -1.333206 37 1 0 -0.435157 -3.531234 -0.567386 38 1 0 -0.997093 1.175203 -1.371449 39 1 0 -2.754329 0.001166 -2.537047 40 1 0 -5.985202 -1.234229 1.000776 41 1 0 -5.166150 -0.300269 -3.111874 42 1 0 -3.593463 2.113627 2.214432 43 1 0 3.090653 -1.315320 3.222503 44 1 0 -2.856906 4.391234 -1.192063 45 1 0 5.146224 -1.162885 2.202336 46 1 0 3.049897 0.079677 -1.331670 47 1 0 7.271332 -0.422500 1.214944 48 1 0 5.194713 0.816541 -2.340211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605407 4.266533 6.290536 0.000000 5 N 5.066730 3.481418 6.087446 2.960045 0.000000 6 N 2.560455 5.323803 8.701385 3.096032 4.796466 7 N 5.960390 4.621168 6.403602 2.830844 1.353013 8 N 7.148894 4.674362 5.975351 4.776660 2.188781 9 N 9.351762 12.796448 15.735667 9.472015 11.021291 10 C 3.851080 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123278 6.368281 2.390936 3.829435 12 C 3.658206 2.931272 6.372477 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924386 4.149435 6.405589 2.812787 5.018131 15 C 1.746808 4.154139 7.832642 3.017673 4.305171 16 C 5.227565 1.353762 3.587325 3.733146 3.357717 17 C 6.243755 3.614426 3.609843 2.744777 3.626951 18 C 2.535818 6.239707 9.955890 4.363790 5.637272 19 C 6.533470 2.333978 2.342982 4.863179 4.387718 20 C 7.389967 4.108542 2.353320 4.132245 4.599205 21 C 5.931041 3.538585 5.813694 4.191231 1.341681 22 C 1.716823 5.997311 10.136331 5.113725 5.851166 23 C 7.488394 3.588989 1.339461 4.989019 4.894467 24 C 3.983695 7.611395 11.107694 5.144630 6.581690 25 C 7.093370 5.156874 6.301884 4.038384 2.088110 26 C 4.710919 8.714446 12.415243 6.526071 7.760970 27 C 4.967478 8.005167 11.027501 4.824546 6.581320 28 C 6.084588 9.979794 13.511964 7.437800 8.762303 29 C 6.286458 9.364386 12.243235 5.993442 7.732814 30 C 6.762839 10.273229 13.435576 7.210825 8.751206 31 C 8.194579 11.665074 14.695564 8.437719 9.987367 32 H 2.779034 2.381544 6.067890 3.302794 4.077924 33 H 3.339759 3.899862 7.421090 2.562089 2.075130 34 H 3.327041 2.309024 6.395696 3.350385 2.059502 35 H 4.385493 4.992487 6.959893 2.519684 5.193944 36 H 4.792727 3.970016 5.478176 3.099256 5.152524 37 H 3.834285 4.668230 7.096926 3.841209 5.928413 38 H 5.211167 4.581478 6.361577 0.972319 2.492379 39 H 6.448612 4.490774 4.494517 2.324290 3.866882 40 H 6.940280 2.571228 2.606957 5.834925 5.072621 41 H 8.342749 5.191402 2.596015 4.751949 5.410396 42 H 5.805421 3.106801 5.822026 4.844738 2.128836 43 H 2.454235 6.804449 11.093914 6.153119 6.665271 44 H 8.042156 6.160189 6.756802 4.640650 3.128827 45 H 4.446119 8.707969 12.661335 7.039737 8.055904 46 H 4.891285 7.368320 10.096528 3.867774 5.866025 47 H 6.788082 10.848330 14.510086 8.485786 9.698821 48 H 7.106962 9.826703 12.352716 6.131575 7.994531 6 7 8 9 10 6 N 0.000000 7 N 5.123570 0.000000 8 N 6.967682 2.255851 0.000000 9 N 7.609551 10.663793 12.730582 0.000000 10 C 3.197269 2.982264 4.422402 10.315716 0.000000 11 C 2.488973 4.473402 5.862001 10.038161 1.558814 12 C 3.532711 2.428375 3.602885 10.317820 1.548875 13 C 4.647928 3.362820 4.199106 11.764842 1.535959 14 C 3.030568 5.405563 6.924614 10.115411 2.552608 15 C 1.295926 4.929146 6.480431 8.866422 2.545180 16 C 5.505948 4.193951 4.366851 12.869784 2.575183 17 C 5.471197 3.661120 4.525575 12.154461 2.547077 18 C 1.378694 6.016321 7.784946 6.865582 4.404417 19 C 6.838836 5.091015 4.839906 14.169350 3.864693 20 C 6.810636 4.649403 4.983371 13.511657 3.841329 21 C 6.033555 2.199838 1.321850 12.262834 3.532252 22 C 2.313114 6.493649 7.967131 7.770315 4.786895 23 C 7.377819 5.257274 5.110512 14.437717 4.329266 24 C 2.456036 6.720758 8.646491 5.390158 5.504955 25 C 6.433102 1.322148 1.354853 11.768103 4.084453 26 C 3.735060 7.952266 9.793048 4.831895 6.808653 27 C 2.834898 6.440430 8.542235 4.834452 5.529390 28 C 4.871595 8.793465 10.714881 3.509022 7.898490 29 C 4.217819 7.448511 9.580793 3.511581 6.821619 30 C 5.066451 8.570380 10.619550 2.595381 7.905902 31 C 6.468037 9.698366 11.763365 1.159612 9.226397 32 H 3.327088 4.964032 5.975627 10.936279 2.141833 33 H 2.940988 2.716487 4.200883 9.325662 2.162367 34 H 3.963689 3.304068 3.917953 10.955801 2.197212 35 H 2.798410 5.327318 7.104900 9.326717 2.824712 36 H 4.063839 5.509697 6.830689 11.074544 2.769643 37 H 3.273958 6.411380 7.882711 10.188229 3.500171 38 H 3.758881 2.000152 4.091344 9.619162 1.934403 39 H 5.238667 3.566880 4.853750 11.448874 2.708103 40 H 7.575187 5.908113 5.357125 15.012303 4.726864 41 H 7.550846 5.240323 5.595424 13.920325 4.710303 42 H 6.355511 3.227543 2.150854 12.858393 3.921042 43 H 3.355244 7.340111 8.712074 7.736560 5.803125 44 H 7.158293 2.101010 2.148986 11.969021 4.924219 45 H 4.091365 8.411409 10.104127 5.634151 7.119300 46 H 2.461061 5.629316 7.798288 5.654204 4.722915 47 H 5.835869 9.773846 11.635115 3.488798 8.888239 48 H 4.850066 7.532944 9.720975 3.493037 7.133045 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908652 3.081567 0.000000 15 C 1.507025 2.892266 3.867347 2.493819 0.000000 16 C 3.173014 3.085688 1.393390 3.859433 4.490454 17 C 3.557829 3.644800 1.394750 3.618236 4.906226 18 C 3.671335 4.390751 5.883858 4.291003 2.217238 19 C 4.450758 4.387591 2.448620 4.880445 5.828769 20 C 4.735815 4.804307 2.438019 4.683210 6.161375 21 C 4.826921 2.529375 3.452459 6.031748 5.404828 22 C 3.915543 4.534741 6.174734 4.771415 2.436475 23 C 5.073289 5.078186 2.793414 5.202024 6.525055 24 C 4.936922 5.496830 7.012074 5.346381 3.584050 25 C 5.612069 3.472980 4.080614 6.529610 6.168959 26 C 6.158961 6.675933 8.318073 6.586663 4.723082 27 C 5.214411 5.678859 6.994700 5.425113 4.119269 28 C 7.350362 7.785735 9.412994 7.668725 5.971557 29 C 6.575379 6.946441 8.261453 6.692274 5.504189 30 C 7.531143 7.905105 9.390056 7.716546 6.299791 31 C 8.911608 9.227501 10.690907 9.029906 7.717183 32 H 1.093884 2.827331 2.628893 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175630 2.618880 34 H 2.743000 1.089171 2.866603 4.223855 3.054077 35 H 2.164646 4.179443 3.549316 1.090393 2.748821 36 H 2.171201 4.246903 2.712321 1.092620 3.446459 37 H 2.164334 4.705797 4.022627 1.092554 2.726857 38 H 3.222408 2.419338 2.720797 3.771885 3.750704 39 H 3.737913 3.885611 2.128408 3.606928 4.928004 40 H 5.167166 5.066201 3.424111 5.667737 6.473077 41 H 5.614691 5.714459 3.422377 5.379471 7.016626 42 H 4.981805 2.865564 3.745372 6.269516 5.555486 43 H 4.951031 5.405472 7.173814 5.815563 3.496365 44 H 6.468584 4.456013 4.879422 7.253676 7.021185 45 H 6.341031 6.897310 8.601448 6.865069 4.848802 46 H 4.564503 5.031207 6.130400 4.701209 3.713338 47 H 8.288522 8.712933 10.405909 8.628148 6.867545 48 H 7.040390 7.345918 8.495960 7.042667 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791231 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755071 1.390403 8.129550 2.423753 0.000000 21 C 3.491752 4.159115 6.818405 4.215560 4.791884 22 C 6.646793 7.273684 1.367406 8.001189 8.542295 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890906 7.762433 1.475678 9.245000 9.135361 25 C 4.666025 4.190044 7.299434 5.280005 4.851727 26 C 9.115332 9.127093 2.510762 10.481129 10.494477 27 C 8.058931 7.517310 2.482092 9.366381 8.896021 28 C 10.301866 10.113296 3.780893 11.660619 11.493865 29 C 9.375984 8.681282 3.761776 10.665394 10.048622 30 C 10.420906 9.916490 4.270238 11.746650 11.294459 31 C 11.767702 11.135088 5.705981 13.078512 12.502730 32 H 2.754504 3.835477 4.311138 3.979367 4.804525 33 H 4.136648 4.474073 3.596590 5.461205 5.726624 34 H 2.925429 4.168179 4.666844 4.207790 5.167327 35 H 4.583825 3.832188 4.100559 5.607218 4.993664 36 H 3.406247 2.990233 5.353789 4.191231 3.845348 37 H 4.579323 4.618841 4.323586 5.545399 5.575175 38 H 3.999824 2.888770 4.900292 5.050713 4.202136 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389165 4.640275 7.065894 4.039973 5.153804 43 H 7.562932 8.310613 2.211319 8.906854 9.566118 44 H 5.551180 4.730319 8.029454 6.047674 5.283382 45 H 9.255987 9.530183 2.741045 10.622071 10.870136 46 H 7.278563 6.543913 2.668203 8.543991 7.914405 47 H 11.243181 11.149537 4.656574 12.609532 12.527827 48 H 9.700010 8.750819 4.629251 10.935662 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867592 0.000000 23 C 4.793921 8.835901 0.000000 24 C 7.817000 2.539589 9.776607 0.000000 25 C 2.088616 7.704305 5.338463 7.997305 0.000000 26 C 8.938932 3.035938 11.084365 1.399933 9.195417 27 C 7.884284 3.763274 9.710479 1.399827 7.702754 28 C 9.965281 4.416114 12.180641 2.421252 10.009174 29 C 9.027865 4.946910 10.939484 2.420815 8.652368 30 C 10.006962 5.211786 12.117217 2.794780 9.764363 31 C 11.236756 6.623739 13.388194 4.230548 10.841725 32 H 4.831092 4.224016 4.836640 5.693119 5.969595 33 H 3.243403 3.829502 6.113357 4.585525 3.882362 34 H 2.647156 4.489156 5.156187 5.921507 4.135070 35 H 6.336592 4.874082 5.750352 4.904313 6.507990 36 H 6.022272 5.793400 4.349352 6.405503 6.493229 37 H 6.910327 4.662605 5.961440 5.391956 7.551031 38 H 3.710293 5.646814 5.099103 5.568622 3.194233 39 H 4.615870 7.252677 3.371003 7.380104 4.214270 40 H 4.697737 8.506248 2.160709 9.964708 6.002117 41 H 5.603687 9.413099 2.143075 9.806597 5.336371 42 H 1.080393 6.910496 4.872197 8.184687 3.148067 43 H 7.604650 1.079786 9.805183 2.944076 8.506707 44 H 3.132449 8.545016 5.901564 8.591542 1.080254 45 H 9.156128 2.749298 11.340008 2.161333 9.637380 46 H 7.197649 4.021172 8.793296 2.144979 6.899035 47 H 10.864951 5.081476 13.177745 3.404591 10.970258 48 H 9.296409 5.885200 11.079633 3.404221 8.682636 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807079 6.140802 8.074824 7.519125 8.387943 33 H 5.726448 4.789505 6.796182 6.024986 6.925599 34 H 6.986955 6.324500 8.191567 7.632490 8.477370 35 H 6.201711 4.737540 7.149417 5.917431 7.029279 36 H 7.666875 6.402974 8.731542 7.639926 8.721945 37 H 6.497248 5.641531 7.608513 6.888023 7.781216 38 H 6.926339 5.151291 7.762790 6.223341 7.459295 39 H 8.772869 6.957407 9.651410 8.028819 9.322659 40 H 11.143012 10.193592 12.371234 11.519805 12.545806 41 H 11.188288 9.440396 12.115183 10.514606 11.810778 42 H 9.238811 8.418537 10.348157 9.620535 10.522946 43 H 2.934092 4.300168 4.263564 5.301780 5.288126 44 H 9.792620 8.146973 10.498702 8.976907 10.127191 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238652 3.322207 0.000000 34 H 9.840968 2.599024 1.779351 0.000000 35 H 8.278159 3.058740 4.261110 4.720130 0.000000 36 H 10.008281 2.496808 4.737948 4.537819 1.776506 37 H 9.099735 2.478570 4.893220 4.857085 1.774729 38 H 8.624263 4.034606 2.557305 3.475648 3.466686 39 H 10.472435 4.285697 4.507769 4.622791 3.501475 40 H 13.904318 4.514572 6.141125 4.681950 6.487707 41 H 12.955641 5.777850 6.575296 6.168822 5.545192 42 H 11.801486 4.751549 3.639202 2.544053 6.733996 43 H 6.629022 5.160644 4.661187 5.263380 5.932400 44 H 11.108788 6.907178 4.771609 5.186596 7.116743 45 H 4.584772 6.835432 5.986941 7.042398 6.638863 46 H 4.601056 5.573711 4.243883 5.789885 3.927031 47 H 2.673484 8.952197 7.712996 9.050968 8.152420 48 H 2.675298 8.048719 6.475229 8.136724 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807582 0.000000 39 H 3.114174 4.662185 2.413475 0.000000 40 H 5.007829 6.207927 6.026114 4.947820 0.000000 41 H 4.500206 6.268640 4.752593 2.497633 4.296163 42 H 6.248696 7.041155 4.525519 5.267181 4.289698 43 H 6.833329 5.630708 6.634513 8.310798 9.344184 44 H 7.180131 8.307862 3.719400 4.592625 6.800044 45 H 7.953088 6.665752 7.481907 9.286307 11.196315 46 H 5.601842 5.076260 4.192838 5.928586 9.423357 47 H 9.703401 8.498877 8.809593 10.713114 13.283089 48 H 7.904868 7.330859 6.277388 7.993175 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055557 0.000000 43 H 10.456073 7.579663 0.000000 44 H 5.570321 4.163439 9.350219 0.000000 45 H 11.633142 9.333692 2.299858 10.316020 0.000000 46 H 8.415279 7.800387 4.763211 7.314324 4.292756 47 H 13.169179 11.201549 4.722870 11.469391 2.457479 48 H 10.449413 9.982948 6.317886 8.883988 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6415629597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5993920080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3364 440. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2902 1144. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000001732 -0.000001256 2 9 0.000000081 -0.000001319 -0.000000477 3 9 -0.000000135 0.000000923 -0.000000263 4 8 -0.000000112 0.000000796 0.000000207 5 7 0.000000045 -0.000000424 0.000001749 6 7 0.000000100 -0.000000226 -0.000000815 7 7 -0.000000006 0.000000335 0.000002279 8 7 -0.000000096 -0.000000464 0.000002697 9 7 -0.000000085 0.000001143 0.000000329 10 6 -0.000000052 0.000000079 0.000000090 11 6 0.000000011 -0.000000182 -0.000001027 12 6 0.000000017 -0.000000658 0.000000673 13 6 -0.000000038 0.000000267 -0.000000148 14 6 -0.000000049 0.000000613 -0.000001689 15 6 -0.000000030 -0.000000725 -0.000000834 16 6 0.000000053 -0.000000386 -0.000000268 17 6 -0.000000017 0.000001271 0.000000152 18 6 0.000000081 -0.000000765 -0.000000694 19 6 0.000000048 -0.000000240 -0.000000370 20 6 -0.000000191 0.000001480 0.000000012 21 6 0.000000135 -0.000001194 0.000001838 22 6 0.000000132 -0.000001705 -0.000000971 23 6 0.000000070 0.000000744 -0.000000159 24 6 0.000000033 -0.000000335 -0.000000538 25 6 0.000000011 0.000000300 0.000002743 26 6 0.000000096 -0.000000893 -0.000000735 27 6 -0.000000029 0.000000611 -0.000000120 28 6 0.000000009 -0.000000502 -0.000000563 29 6 0.000000013 0.000000966 0.000000145 30 6 -0.000000015 0.000000442 -0.000000110 31 6 -0.000000150 0.000000832 0.000000209 32 1 0.000000095 -0.000000784 -0.000001271 33 1 0.000000049 -0.000000803 0.000000843 34 1 0.000000101 -0.000001378 0.000000447 35 1 -0.000000072 0.000001169 -0.000001469 36 1 -0.000000062 0.000000926 -0.000001751 37 1 -0.000000020 0.000000383 -0.000002407 38 1 -0.000000046 0.000000986 0.000000933 39 1 -0.000000119 0.000001839 0.000000221 40 1 0.000000070 -0.000000779 -0.000000506 41 1 -0.000000161 0.000002209 0.000000121 42 1 0.000000070 -0.000001574 0.000001747 43 1 0.000000146 -0.000002274 -0.000001039 44 1 -0.000000076 0.000000862 0.000003308 45 1 0.000000123 -0.000001590 -0.000001023 46 1 -0.000000091 0.000000984 -0.000000025 47 1 0.000000061 -0.000000910 -0.000000617 48 1 -0.000000137 0.000001681 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000000921 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 0.000000110 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 4.46D-11 DEPred=-2.25D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.87413687D-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: 0.39555 0.60445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 -0.00000 0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A20 1.87557 0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 -0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 -0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 -0.00000 0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 -0.00000 -0.00000 -0.00000 2.10622 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0.00000 0.00000 -3.12315 D61 1.05861 -0.00000 0.00000 0.00000 0.00000 1.05861 D62 -1.03110 -0.00000 0.00000 0.00000 0.00000 -1.03109 D63 1.92895 0.00000 -0.00000 0.00000 -0.00000 1.92894 D64 -1.21812 -0.00000 -0.00000 0.00000 -0.00000 -1.21813 D65 -2.17667 0.00000 -0.00000 0.00000 -0.00000 -2.17667 D66 0.95945 -0.00000 -0.00000 0.00000 -0.00000 0.95945 D67 -0.10595 -0.00000 -0.00000 0.00000 -0.00000 -0.10595 D68 3.03017 -0.00000 -0.00001 0.00000 -0.00000 3.03017 D69 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D70 3.13336 0.00000 -0.00000 -0.00000 -0.00000 3.13336 D71 -3.13979 -0.00000 0.00000 -0.00000 0.00000 -3.13979 D72 -0.00477 0.00000 0.00000 -0.00000 0.00000 -0.00477 D73 -3.13549 -0.00000 0.00000 0.00000 0.00000 -3.13549 D74 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D75 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D76 -3.13088 -0.00000 -0.00000 0.00000 -0.00000 -3.13088 D77 3.13825 0.00000 -0.00000 0.00000 -0.00000 3.13824 D78 -0.00157 0.00000 -0.00000 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3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D100 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 -0.00000 0.00000 -0.00000 -3.12981 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13486 0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.431518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716887 2.594890 2 9 0 -3.549013 -0.961862 1.776665 3 9 0 -6.994113 -0.947334 -1.385859 4 8 0 -0.814746 0.224921 -1.275980 5 7 0 -2.101892 2.015402 0.698686 6 7 0 1.550925 -1.060925 0.252290 7 7 0 -1.836194 2.723535 -0.423186 8 7 0 -3.642091 3.569123 0.631603 9 7 0 8.616237 1.014787 -1.665536 10 6 0 -1.510491 -0.227563 -0.142388 11 6 0 -0.881040 -1.589892 0.279216 12 6 0 -1.350819 0.812433 0.994242 13 6 0 -2.997670 -0.432030 -0.467445 14 6 0 -0.814503 -2.562932 -0.902292 15 6 0 0.484311 -1.420845 0.894330 16 6 0 -3.942819 -0.785166 0.493557 17 6 0 -3.470371 -0.263542 -1.768788 18 6 0 2.651573 -0.990981 1.079622 19 6 0 -5.287142 -0.963883 0.218989 20 6 0 -4.810637 -0.433411 -2.097500 21 6 0 -3.185538 2.525981 1.302945 22 6 0 2.407048 -1.309695 2.386690 23 6 0 -5.697943 -0.780512 -1.092141 24 6 0 3.945294 -0.575429 0.504096 25 6 0 -2.786457 3.642790 -0.416295 26 6 0 5.143785 -0.717348 1.213526 27 6 0 3.978001 -0.023392 -0.781867 28 6 0 6.346642 -0.308172 0.660825 29 6 0 5.176102 0.387201 -1.344904 30 6 0 6.366436 0.247990 -0.623223 31 6 0 7.610783 0.671999 -1.200501 32 1 0 -1.537714 -2.008210 1.047572 33 1 0 -0.294321 1.072310 1.085248 34 1 0 -1.710204 0.424351 1.946359 35 1 0 -0.148930 -2.172593 -1.672749 36 1 0 -1.807671 -2.710417 -1.333201 37 1 0 -0.435155 -3.531232 -0.567381 38 1 0 -0.997090 1.175206 -1.371443 39 1 0 -2.754326 0.001172 -2.537044 40 1 0 -5.985202 -1.234234 1.000772 41 1 0 -5.166147 -0.300261 -3.111875 42 1 0 -3.593484 2.113617 2.214420 43 1 0 3.090656 -1.315312 3.222505 44 1 0 -2.856907 4.391233 -1.192065 45 1 0 5.146228 -1.162899 2.202329 46 1 0 3.049897 0.079690 -1.331666 47 1 0 7.271337 -0.422518 1.214935 48 1 0 5.194713 0.816550 -2.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605404 4.266534 6.290535 0.000000 5 N 5.066729 3.481422 6.087443 2.960045 0.000000 6 N 2.560455 5.323805 8.701386 3.096031 4.796470 7 N 5.960387 4.621174 6.403605 2.830845 1.353013 8 N 7.148895 4.674362 5.975332 4.776655 2.188781 9 N 9.351761 12.796453 15.735666 9.472016 11.021301 10 C 3.851079 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123276 6.368283 2.390936 3.829435 12 C 3.658205 2.931273 6.372475 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855206 14 C 3.924387 4.149432 6.405590 2.812787 5.018131 15 C 1.746808 4.154140 7.832644 3.017671 4.305172 16 C 5.227566 1.353762 3.587325 3.733146 3.357717 17 C 6.243756 3.614426 3.609843 2.744777 3.626947 18 C 2.535818 6.239710 9.955891 4.363788 5.637276 19 C 6.533473 2.333978 2.342982 4.863179 4.387717 20 C 7.389969 4.108542 2.353320 4.132245 4.599200 21 C 5.931044 3.538583 5.813676 4.191226 1.341681 22 C 1.716823 5.997314 10.136334 5.113722 5.851168 23 C 7.488397 3.588989 1.339461 4.989019 4.894464 24 C 3.983695 7.611399 11.107694 5.144629 6.581696 25 C 7.093368 5.156877 6.301878 4.038382 2.088110 26 C 4.710919 8.714451 12.415244 6.526071 7.760980 27 C 4.967477 8.005170 11.027500 4.824544 6.581323 28 C 6.084588 9.979799 13.511964 7.437800 8.762314 29 C 6.286458 9.364389 12.243234 5.993442 7.732819 30 C 6.762838 10.273233 13.435575 7.210825 8.751215 31 C 8.194579 11.665078 14.695563 8.437720 9.987376 32 H 2.779035 2.381542 6.067894 3.302794 4.077925 33 H 3.339755 3.899863 7.421089 2.562091 2.075130 34 H 3.327043 2.309025 6.395693 3.350386 2.059502 35 H 4.385493 4.992484 6.959892 2.519685 5.193944 36 H 4.792728 3.970011 5.478176 3.099256 5.152523 37 H 3.834287 4.668225 7.096927 3.841209 5.928413 38 H 5.211163 4.581480 6.361578 0.972319 2.492378 39 H 6.448612 4.490774 4.494517 2.324288 3.866877 40 H 6.940283 2.571228 2.606956 5.834925 5.072621 41 H 8.342751 5.191403 2.596015 4.751949 5.410390 42 H 5.805427 3.106795 5.822002 4.844733 2.128836 43 H 2.454235 6.804453 11.093917 6.153117 6.665273 44 H 8.042153 6.160194 6.756799 4.640648 3.128827 45 H 4.446119 8.707974 12.661337 7.039736 8.055915 46 H 4.891285 7.368321 10.096527 3.867772 5.866023 47 H 6.788082 10.848336 14.510087 8.485786 9.698834 48 H 7.106961 9.826705 12.352714 6.131574 7.994533 6 7 8 9 10 6 N 0.000000 7 N 5.123571 0.000000 8 N 6.967685 2.255851 0.000000 9 N 7.609551 10.663797 12.730596 0.000000 10 C 3.197270 2.982266 4.422398 10.315718 0.000000 11 C 2.488972 4.473404 5.861998 10.038161 1.558814 12 C 3.532716 2.428374 3.602884 10.317828 1.548875 13 C 4.647929 3.362824 4.199097 11.764844 1.535959 14 C 3.030567 5.405565 6.924608 10.115408 2.552607 15 C 1.295926 4.929146 6.480432 8.866422 2.545180 16 C 5.505949 4.193956 4.366844 12.869787 2.575183 17 C 5.471196 3.661121 4.525559 12.154459 2.547077 18 C 1.378694 6.016321 7.784952 6.865582 4.404418 19 C 6.838836 5.091020 4.839895 14.169351 3.864693 20 C 6.810636 4.649404 4.983351 13.511656 3.841328 21 C 6.033560 2.199838 1.321850 12.262850 3.532247 22 C 2.313114 6.493647 7.967138 7.770314 4.786895 23 C 7.377819 5.257277 5.110495 14.437716 4.329266 24 C 2.456036 6.720760 8.646500 5.390158 5.504956 25 C 6.433103 1.322148 1.354853 11.768111 4.084451 26 C 3.735059 7.952270 9.793063 4.831895 6.808655 27 C 2.834899 6.440428 8.542240 4.834452 5.529391 28 C 4.871595 8.793470 10.714898 3.509022 7.898492 29 C 4.217820 7.448510 9.580800 3.511581 6.821620 30 C 5.066451 8.570383 10.619563 2.595381 7.905905 31 C 6.468037 9.698370 11.763379 1.159612 9.226400 32 H 3.327088 4.964034 5.975624 10.936279 2.141834 33 H 2.940994 2.716485 4.200885 9.325673 2.162367 34 H 3.963695 3.304068 3.917954 10.955811 2.197212 35 H 2.798408 5.327320 7.104894 9.326714 2.824712 36 H 4.063838 5.509699 6.830680 11.074541 2.769643 37 H 3.273956 6.411382 7.882705 10.188225 3.500171 38 H 3.758879 2.000153 4.091340 9.619163 1.934404 39 H 5.238666 3.566879 4.853733 11.448871 2.708103 40 H 7.575188 5.908118 5.357117 15.012306 4.726864 41 H 7.550845 5.240323 5.595401 13.920322 4.710303 42 H 6.355518 3.227543 2.150854 12.858412 3.921036 43 H 3.355244 7.340109 8.712081 7.736559 5.803125 44 H 7.158293 2.101010 2.148986 11.969026 4.924218 45 H 4.091363 8.411415 10.104145 5.634152 7.119302 46 H 2.461063 5.629310 7.798286 5.654204 4.722915 47 H 5.835868 9.773853 11.635136 3.488798 8.888241 48 H 4.850067 7.532942 9.720978 3.493037 7.133046 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173014 3.085688 1.393390 3.859431 4.490455 17 C 3.557831 3.644798 1.394750 3.618238 4.906226 18 C 3.671335 4.390756 5.883858 4.291002 2.217237 19 C 4.450758 4.387591 2.448620 4.880443 5.828771 20 C 4.735817 4.804305 2.438019 4.683212 6.161376 21 C 4.826918 2.529375 3.452449 6.031742 5.404830 22 C 3.915543 4.534744 6.174736 4.771415 2.436475 23 C 5.073290 5.078185 2.793414 5.202024 6.525056 24 C 4.936922 5.496836 7.012075 5.346378 3.584050 25 C 5.612068 3.472980 4.080611 6.529608 6.168959 26 C 6.158960 6.675942 8.318074 6.586658 4.723081 27 C 5.214412 5.678863 6.994700 5.425114 4.119270 28 C 7.350361 7.785745 9.412996 7.668720 5.971556 29 C 6.575380 6.946446 8.261454 6.692274 5.504189 30 C 7.531143 7.905113 9.390057 7.716544 6.299791 31 C 8.911608 9.227509 10.690908 9.029903 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618881 34 H 2.743001 1.089171 2.866602 4.223855 3.054081 35 H 2.164646 4.179444 3.549315 1.090393 2.748821 36 H 2.171201 4.246902 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726858 38 H 3.222407 2.419338 2.720798 3.771885 3.750701 39 H 3.737914 3.885609 2.128408 3.606932 4.928004 40 H 5.167166 5.066201 3.424111 5.667735 6.473079 41 H 5.614694 5.714456 3.422377 5.379474 7.016627 42 H 4.981801 2.865564 3.745358 6.269508 5.555489 43 H 4.951031 5.405474 7.173815 5.815563 3.496365 44 H 6.468583 4.456012 4.879422 7.253674 7.021184 45 H 6.341028 6.897320 8.601449 6.865062 4.848800 46 H 4.564505 5.031208 6.130399 4.701212 3.713340 47 H 8.288521 8.712943 10.405911 8.628142 6.867544 48 H 7.040392 7.345921 8.495960 7.042669 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791230 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755072 1.390404 8.129550 2.423753 0.000000 21 C 3.491743 4.159099 6.818413 4.215548 4.791866 22 C 6.646796 7.273685 1.367406 8.001192 8.542296 23 C 2.365359 2.384782 8.629906 1.386162 1.385113 24 C 7.890908 7.762432 1.475678 9.245001 9.135360 25 C 4.666026 4.190036 7.299436 5.280004 4.851719 26 C 9.115335 9.127093 2.510762 10.481132 10.494477 27 C 8.058932 7.517309 2.482092 9.366382 8.896020 28 C 10.301869 10.113295 3.780893 11.660621 11.493864 29 C 9.375985 8.681281 3.761776 10.665395 10.048620 30 C 10.420909 9.916489 4.270238 11.746652 11.294457 31 C 11.767705 11.135087 5.705981 13.078514 12.502729 32 H 2.754505 3.835481 4.311138 3.979369 4.804529 33 H 4.136648 4.474072 3.596595 5.461204 5.726622 34 H 2.925429 4.168177 4.666851 4.207788 5.167324 35 H 4.583823 3.832189 4.100557 5.607216 4.993665 36 H 3.406244 2.990235 5.353787 4.191228 3.845350 37 H 4.579321 4.618843 4.323585 5.545398 5.575178 38 H 3.999825 2.888770 4.900289 5.050714 4.202136 39 H 3.348938 1.083057 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838073 2.163536 8.897330 3.398483 1.083084 42 H 3.389150 4.640256 7.065906 4.039953 5.153782 43 H 7.562935 8.310614 2.211319 8.906857 9.566120 44 H 5.551182 4.730314 8.029454 6.047675 5.283376 45 H 9.255990 9.530183 2.741045 10.622073 10.870136 46 H 7.278563 6.543911 2.668203 8.543991 7.914403 47 H 11.243184 11.149536 4.656573 12.609535 12.527827 48 H 9.700011 8.750817 4.629251 10.935662 10.086047 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793904 8.835903 0.000000 24 C 7.817011 2.539588 9.776607 0.000000 25 C 2.088616 7.704306 5.338457 7.997309 0.000000 26 C 8.938948 3.035938 11.084366 1.399933 9.195426 27 C 7.884290 3.763273 9.710479 1.399827 7.702754 28 C 9.965299 4.416114 12.180641 2.421252 10.009184 29 C 9.027873 4.946910 10.939483 2.420815 8.652370 30 C 10.006976 5.211786 12.117217 2.794780 9.764370 31 C 11.236771 6.623738 13.388193 4.230548 10.841733 32 H 4.831089 4.224016 4.836644 5.693119 5.969595 33 H 3.243406 3.829503 6.113355 4.585533 3.882363 34 H 2.647156 4.489162 5.156185 5.921515 4.135070 35 H 6.336587 4.874081 5.750352 4.904309 6.507987 36 H 6.022263 5.793399 4.349352 6.405501 6.493226 37 H 6.910322 4.662605 5.961440 5.391954 7.551029 38 H 3.710290 5.646810 5.099104 5.568620 3.194231 39 H 4.615855 7.252676 3.371002 7.380102 4.214260 40 H 4.697727 8.506252 2.160709 9.964711 6.002117 41 H 5.603668 9.413100 2.143075 9.806595 5.336359 42 H 1.080393 6.910508 4.872174 8.184701 3.148067 43 H 7.604659 1.079786 9.805185 2.944075 8.506708 44 H 3.132449 8.545015 5.901561 8.591543 1.080254 45 H 9.156148 2.749299 11.340009 2.161333 9.637392 46 H 7.197649 4.021171 8.793294 2.144979 6.899029 47 H 10.864972 5.081476 13.177746 3.404591 10.970271 48 H 9.296414 5.885199 11.079632 3.404221 8.682635 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140803 8.074823 7.519126 8.387943 33 H 5.726459 4.789511 6.796193 6.024993 6.925609 34 H 6.986966 6.324506 8.191578 7.632497 8.477380 35 H 6.201705 4.737541 7.149411 5.917430 7.029275 36 H 7.666870 6.402974 8.731537 7.639926 8.721942 37 H 6.497242 5.641533 7.608506 6.888023 7.781213 38 H 6.926339 5.151288 7.762791 6.223339 7.459295 39 H 8.772867 6.957404 9.651407 8.028817 9.322656 40 H 11.143015 10.193594 12.371238 11.519807 12.545808 41 H 11.188286 9.440394 12.115181 10.514604 11.810776 42 H 9.238832 8.418546 10.348179 9.620547 10.522964 43 H 2.934092 4.300166 4.263564 5.301779 5.288125 44 H 9.792626 8.146971 10.498709 8.976907 10.127195 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238662 3.322206 0.000000 34 H 9.840978 2.599024 1.779351 0.000000 35 H 8.278155 3.058740 4.261113 4.720131 0.000000 36 H 10.008278 2.496809 4.737949 4.537818 1.776506 37 H 9.099731 2.478569 4.893222 4.857085 1.774729 38 H 8.624263 4.034606 2.557305 3.475648 3.466687 39 H 10.472432 4.285701 4.507767 4.622788 3.501478 40 H 13.904320 4.514574 6.141125 4.681949 6.487704 41 H 12.955639 5.777855 6.575294 6.168819 5.545194 42 H 11.801505 4.751545 3.639206 2.544055 6.733990 43 H 6.629021 5.160644 4.661188 5.263386 5.932399 44 H 11.108794 6.907178 4.771609 5.186596 7.116741 45 H 4.584772 6.835429 5.986952 7.042410 6.638856 46 H 4.601056 5.573712 4.243885 5.789888 3.927035 47 H 2.673484 8.952196 7.713009 9.050981 8.152413 48 H 2.675298 8.048720 6.475234 8.136729 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807582 0.000000 39 H 3.114179 4.662188 2.413474 0.000000 40 H 5.007825 6.207924 6.026115 4.947820 0.000000 41 H 4.500210 6.268644 4.752593 2.497633 4.296163 42 H 6.248683 7.041148 4.525515 5.267164 4.289681 43 H 6.833329 5.630709 6.634509 8.310797 9.344189 44 H 7.180129 8.307861 3.719398 4.592616 6.800047 45 H 7.953081 6.665743 7.481907 9.286305 11.196319 46 H 5.601845 5.076265 4.192832 5.928583 9.423358 47 H 9.703395 8.498869 8.809595 10.713112 13.283093 48 H 7.904869 7.330862 6.277385 7.993172 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055534 0.000000 43 H 10.456074 7.579677 0.000000 44 H 5.570312 4.163438 9.350218 0.000000 45 H 11.633141 9.333716 2.299861 10.316029 0.000000 46 H 8.415277 7.800390 4.763209 7.314316 4.292756 47 H 13.169177 11.201575 4.722871 11.469401 2.457479 48 H 10.449409 9.982956 6.317885 8.883984 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629033 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416696377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994986619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000231 -0.000001863 -0.000001167 2 9 0.000000114 -0.000001282 -0.000000403 3 9 -0.000000068 0.000000944 -0.000000259 4 8 -0.000000088 0.000000885 0.000000274 5 7 -0.000000033 -0.000000509 0.000001576 6 7 0.000000068 -0.000000120 -0.000000833 7 7 -0.000000145 0.000000100 0.000002085 8 7 0.000000048 -0.000000409 0.000002827 9 7 -0.000000072 0.000001161 0.000000339 10 6 -0.000000019 0.000000104 0.000000011 11 6 0.000000018 -0.000000210 -0.000001060 12 6 0.000000016 -0.000000708 0.000000719 13 6 -0.000000030 0.000000261 0.000000066 14 6 -0.000000056 0.000000645 -0.000001641 15 6 -0.000000101 -0.000000701 -0.000000924 16 6 -0.000000009 -0.000000373 -0.000000463 17 6 -0.000000060 0.000001228 0.000000072 18 6 0.000000216 -0.000000820 -0.000000595 19 6 -0.000000001 -0.000000176 -0.000000417 20 6 -0.000000133 0.000001445 -0.000000013 21 6 0.000000187 -0.000000931 0.000002048 22 6 0.000000075 -0.000001652 -0.000001058 23 6 -0.000000030 0.000000701 -0.000000014 24 6 -0.000000017 -0.000000369 -0.000000567 25 6 0.000000023 0.000000323 0.000002749 26 6 -0.000000014 -0.000000845 -0.000000708 27 6 0.000000003 0.000000498 -0.000000074 28 6 0.000000082 -0.000000430 -0.000000491 29 6 -0.000000089 0.000000947 0.000000033 30 6 -0.000000092 0.000000399 -0.000000033 31 6 -0.000000015 0.000000902 0.000000140 32 1 0.000000052 -0.000000756 -0.000001276 33 1 0.000000044 -0.000000773 0.000000843 34 1 0.000000127 -0.000001378 0.000000429 35 1 -0.000000070 0.000001168 -0.000001474 36 1 -0.000000078 0.000000918 -0.000001761 37 1 -0.000000007 0.000000366 -0.000002404 38 1 -0.000000043 0.000000970 0.000000935 39 1 -0.000000137 0.000001778 0.000000182 40 1 0.000000082 -0.000000734 -0.000000524 41 1 -0.000000156 0.000002171 0.000000098 42 1 0.000000134 -0.000001596 0.000001751 43 1 0.000000127 -0.000002287 -0.000001047 44 1 -0.000000086 0.000000832 0.000003292 45 1 0.000000127 -0.000001541 -0.000001005 46 1 -0.000000077 0.000000930 -0.000000051 47 1 0.000000062 -0.000000843 -0.000000599 48 1 -0.000000109 0.000001631 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000915 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 0.000000054 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.27D-11 DEPred=-2.43D-11 R= 5.24D-01 Trust test= 5.24D-01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.07659717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78495 0.21505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 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 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.621076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716878 2.594889 2 9 0 -3.549010 -0.961879 1.776661 3 9 0 -6.994113 -0.947353 -1.385861 4 8 0 -0.814750 0.224926 -1.275981 5 7 0 -2.101897 2.015404 0.698685 6 7 0 1.550926 -1.060920 0.252289 7 7 0 -1.836203 2.723534 -0.423190 8 7 0 -3.642084 3.569138 0.631614 9 7 0 8.616245 1.014767 -1.665538 10 6 0 -1.510494 -0.227560 -0.142389 11 6 0 -0.881039 -1.589888 0.279213 12 6 0 -1.350825 0.812435 0.994241 13 6 0 -2.997672 -0.432032 -0.467446 14 6 0 -0.814501 -2.562927 -0.902296 15 6 0 0.484311 -1.420839 0.894329 16 6 0 -3.942818 -0.785178 0.493554 17 6 0 -3.470375 -0.263537 -1.768787 18 6 0 2.651573 -0.990975 1.079623 19 6 0 -5.287141 -0.963901 0.218986 20 6 0 -4.810641 -0.433412 -2.097500 21 6 0 -3.185533 2.525993 1.302954 22 6 0 2.407046 -1.309686 2.386691 23 6 0 -5.697944 -0.780525 -1.092142 24 6 0 3.945295 -0.575426 0.504097 25 6 0 -2.786458 3.642797 -0.416292 26 6 0 5.143786 -0.717346 1.213528 27 6 0 3.978005 -0.023394 -0.781868 28 6 0 6.346643 -0.308174 0.660827 29 6 0 5.176107 0.387194 -1.344906 30 6 0 6.366440 0.247983 -0.623223 31 6 0 7.610789 0.671985 -1.200502 32 1 0 -1.537713 -2.008209 1.047569 33 1 0 -0.294327 1.072313 1.085250 34 1 0 -1.710211 0.424352 1.946358 35 1 0 -0.148930 -2.172584 -1.672753 36 1 0 -1.807669 -2.710415 -1.333204 37 1 0 -0.435149 -3.531226 -0.567387 38 1 0 -0.997095 1.175211 -1.371444 39 1 0 -2.754333 0.001185 -2.537043 40 1 0 -5.985198 -1.234262 1.000768 41 1 0 -5.166152 -0.300258 -3.111873 42 1 0 -3.593474 2.113633 2.214432 43 1 0 3.090652 -1.315301 3.222507 44 1 0 -2.856910 4.391238 -1.192063 45 1 0 5.146226 -1.162893 2.202333 46 1 0 3.049901 0.079688 -1.331667 47 1 0 7.271338 -0.422521 1.214938 48 1 0 5.194720 0.816540 -2.340211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443018 0.000000 3 F 8.743270 4.676590 0.000000 4 O 4.605404 4.266534 6.290536 0.000000 5 N 5.066725 3.481435 6.087449 2.960044 0.000000 6 N 2.560455 5.323802 8.701387 3.096035 4.796473 7 N 5.960384 4.621182 6.403607 2.830841 1.353013 8 N 7.148891 4.674390 5.975366 4.776660 2.188781 9 N 9.351762 12.796457 15.735674 9.472026 11.021316 10 C 3.851078 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368281 2.390936 3.829436 12 C 3.658202 2.931278 6.372476 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855208 14 C 3.924389 4.149422 6.405586 2.812786 5.018131 15 C 1.746809 4.154135 7.832642 3.017672 4.305173 16 C 5.227561 1.353762 3.587325 3.733146 3.357727 17 C 6.243756 3.614425 3.609843 2.744777 3.626944 18 C 2.535818 6.239707 9.955892 4.363792 5.637279 19 C 6.533468 2.333978 2.342982 4.863180 4.387727 20 C 7.389968 4.108542 2.353320 4.132245 4.599200 21 C 5.931039 3.538611 5.813703 4.191231 1.341681 22 C 1.716823 5.997309 10.136332 5.113723 5.851167 23 C 7.488393 3.588989 1.339461 4.989020 4.894470 24 C 3.983695 7.611398 11.107697 5.144635 6.581702 25 C 7.093364 5.156895 6.301896 4.038383 2.088110 26 C 4.710919 8.714449 12.415245 6.526076 7.760986 27 C 4.967477 8.005172 11.027506 4.824552 6.581332 28 C 6.084588 9.979799 13.511968 7.437807 8.762322 29 C 6.286458 9.364393 12.243241 5.993450 7.732831 30 C 6.762839 10.273235 13.435581 7.210833 8.751226 31 C 8.194579 11.665082 14.695570 8.437728 9.987390 32 H 2.779034 2.381533 6.067891 3.302794 4.077926 33 H 3.339750 3.899866 7.421090 2.562092 2.075130 34 H 3.327041 2.309029 6.395692 3.350386 2.059503 35 H 4.385496 4.992476 6.959888 2.519683 5.193943 36 H 4.792729 3.970001 5.478172 3.099257 5.152524 37 H 3.834290 4.668215 7.096923 3.841208 5.928413 38 H 5.211161 4.581484 6.361581 0.972319 2.492377 39 H 6.448615 4.490774 4.494517 2.324290 3.866870 40 H 6.940276 2.571228 2.606957 5.834925 5.072633 41 H 8.342751 5.191402 2.596015 4.751949 5.410388 42 H 5.805422 3.106831 5.822035 4.844740 2.128836 43 H 2.454234 6.804447 11.093914 6.153117 6.665271 44 H 8.042149 6.160211 6.756816 4.640648 3.128827 45 H 4.446119 8.707970 12.661336 7.039741 8.055919 46 H 4.891285 7.368324 10.096533 3.867780 5.866034 47 H 6.788082 10.848335 14.510090 8.485793 9.698842 48 H 7.106962 9.826710 12.352723 6.131584 7.994547 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967688 2.255850 0.000000 9 N 7.609551 10.663817 12.730607 0.000000 10 C 3.197273 2.982263 4.422406 10.315726 0.000000 11 C 2.488973 4.473401 5.862005 10.038162 1.558814 12 C 3.532720 2.428375 3.602885 10.317841 1.548875 13 C 4.647931 3.362821 4.199114 11.764851 1.535959 14 C 3.030566 5.405561 6.924617 10.115404 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505949 4.193961 4.366872 12.869792 2.575183 17 C 5.471201 3.661113 4.525573 12.154469 2.547077 18 C 1.378694 6.016325 7.784951 6.865582 4.404420 19 C 6.838836 5.091025 4.839930 14.169357 3.864693 20 C 6.810640 4.649399 4.983372 13.511665 3.841329 21 C 6.033563 2.199837 1.321850 12.262859 3.532255 22 C 2.313114 6.493647 7.967132 7.770315 4.786895 23 C 7.377821 5.257278 5.110525 14.437724 4.329266 24 C 2.456036 6.720768 8.646502 5.390158 5.504960 25 C 6.433106 1.322148 1.354853 11.768127 4.084454 26 C 3.735059 7.952279 9.793062 4.831895 6.808659 27 C 2.834899 6.440440 8.542246 4.834452 5.529397 28 C 4.871595 8.793482 10.714900 3.509022 7.898497 29 C 4.217820 7.448526 9.580808 3.511581 6.821627 30 C 5.066451 8.570398 10.619569 2.595381 7.905911 31 C 6.468037 9.698388 11.763387 1.159612 9.226407 32 H 3.327088 4.964032 5.975633 10.936278 2.141834 33 H 2.940997 2.716488 4.200881 9.325687 2.162367 34 H 3.963701 3.304068 3.917954 10.955824 2.197212 35 H 2.798409 5.327314 7.104901 9.326711 2.824711 36 H 4.063838 5.509695 6.830693 11.074539 2.769643 37 H 3.273953 6.411378 7.882715 10.188215 3.500171 38 H 3.758883 2.000148 4.091344 9.619176 1.934404 39 H 5.238673 3.566865 4.853739 11.448883 2.708104 40 H 7.575185 5.908127 5.357155 15.012310 4.726863 41 H 7.550850 5.240315 5.595418 13.920332 4.710303 42 H 6.355521 3.227542 2.150854 12.858418 3.921046 43 H 3.355244 7.340108 8.712073 7.736561 5.803124 44 H 7.158296 2.101011 2.148986 11.969044 4.924220 45 H 4.091363 8.411421 10.104141 5.634152 7.119304 46 H 2.461064 5.629322 7.798294 5.654204 4.722921 47 H 5.835868 9.773865 11.635136 3.488798 8.888246 48 H 4.850067 7.532959 9.720990 3.493037 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081565 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173010 3.085691 1.393390 3.859425 4.490452 17 C 3.557833 3.644796 1.394750 3.618241 4.906228 18 C 3.671335 4.390759 5.883860 4.291002 2.217238 19 C 4.450755 4.387593 2.448620 4.880437 5.828767 20 C 4.735818 4.804303 2.438019 4.683213 6.161377 21 C 4.826926 2.529375 3.452465 6.031751 5.404832 22 C 3.915543 4.534744 6.174735 4.771416 2.436475 23 C 5.073289 5.078186 2.793414 5.202021 6.525055 24 C 4.936923 5.496843 7.012079 5.346377 3.584050 25 C 5.612071 3.472981 4.080619 6.529611 6.168959 26 C 6.158960 6.675947 8.318077 6.586657 4.723081 27 C 5.214413 5.678873 6.994706 5.425112 4.119270 28 C 7.350361 7.785753 9.413000 7.668718 5.971557 29 C 6.575381 6.946457 8.261460 6.692271 5.504190 30 C 7.531143 7.905123 9.390063 7.716541 6.299791 31 C 8.911609 9.227521 10.690915 9.029899 7.717183 32 H 1.093884 2.827331 2.628894 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175630 2.618880 34 H 2.743002 1.089171 2.866600 4.223856 3.054083 35 H 2.164646 4.179444 3.549313 1.090393 2.748822 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419338 2.720800 3.771885 3.750701 39 H 3.737919 3.885606 2.128409 3.606940 4.928009 40 H 5.167161 5.066205 3.424111 5.667726 6.473074 41 H 5.614695 5.714454 3.422377 5.379477 7.016629 42 H 4.981811 2.865564 3.745379 6.269521 5.555492 43 H 4.951031 5.405473 7.173814 5.815564 3.496365 44 H 6.468585 4.456013 4.879428 7.253676 7.021184 45 H 6.341029 6.897324 8.601451 6.865062 4.848801 46 H 4.564506 5.031218 6.130406 4.701210 3.713340 47 H 8.288521 8.712951 10.405915 8.628140 6.867544 48 H 7.040393 7.345934 8.495968 7.042665 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791234 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491770 4.159112 6.818413 4.215579 4.791883 22 C 6.646793 7.273686 1.367406 8.001188 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762438 1.475678 9.245002 9.135365 25 C 4.666042 4.190040 7.299438 5.280024 4.851727 26 C 9.115335 9.127098 2.510762 10.481132 10.494481 27 C 8.058936 7.517316 2.482092 9.366386 8.896027 28 C 10.301871 10.113302 3.780893 11.660623 11.493870 29 C 9.375990 8.681289 3.761776 10.665400 10.048628 30 C 10.420913 9.916497 4.270238 11.746656 11.294465 31 C 11.767710 11.135096 5.705981 13.078519 12.502737 32 H 2.754500 3.835482 4.311138 3.979364 4.804529 33 H 4.136649 4.474071 3.596598 5.461206 5.726622 34 H 2.925429 4.168174 4.666856 4.207788 5.167321 35 H 4.583817 3.832191 4.100560 5.607210 4.993665 36 H 3.406236 2.990240 5.353788 4.191220 3.845352 37 H 4.579314 4.618847 4.323582 5.545391 5.575179 38 H 3.999829 2.888771 4.900293 5.050719 4.202138 39 H 3.348938 1.083057 6.579398 3.865515 2.147202 40 H 2.151803 3.864852 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398482 1.083084 42 H 3.389184 4.640273 7.065904 4.039991 5.153804 43 H 7.562931 8.310614 2.211319 8.906853 9.566119 44 H 5.551197 4.730316 8.029456 6.047694 5.283383 45 H 9.255989 9.530187 2.741045 10.622072 10.870139 46 H 7.278568 6.543920 2.668203 8.543996 7.914411 47 H 11.243185 11.149542 4.656573 12.609536 12.527832 48 H 9.700017 8.750827 4.629251 10.935669 10.086057 21 22 23 24 25 21 C 0.000000 22 C 6.867594 0.000000 23 C 4.793929 8.835902 0.000000 24 C 7.817012 2.539588 9.776610 0.000000 25 C 2.088616 7.704303 5.338474 7.997313 0.000000 26 C 8.938948 3.035939 11.084368 1.399933 9.195429 27 C 7.884296 3.763273 9.710484 1.399827 7.702763 28 C 9.965301 4.416114 12.180645 2.421252 10.009191 29 C 9.027881 4.946910 10.939490 2.420815 8.652382 30 C 10.006981 5.211786 12.117223 2.794780 9.764381 31 C 11.236779 6.623739 13.388200 4.230548 10.841746 32 H 4.831099 4.224015 4.836641 5.693119 5.969599 33 H 3.243402 3.829501 6.113357 4.585540 3.882362 34 H 2.647156 4.489164 5.156183 5.921522 4.135070 35 H 6.336594 4.874084 5.750348 4.904311 6.507988 36 H 6.022275 5.793400 4.349348 6.405501 6.493231 37 H 6.910331 4.662605 5.961437 5.391949 7.551032 38 H 3.710293 5.646810 5.099108 5.568626 3.194232 39 H 4.615860 7.252680 3.371002 7.380110 4.214256 40 H 4.697761 8.506247 2.160709 9.964710 6.002141 41 H 5.603681 9.413101 2.143075 9.806601 5.336364 42 H 1.080393 6.910501 4.872205 8.184700 3.148067 43 H 7.604651 1.079786 9.805183 2.944075 8.506704 44 H 3.132450 8.545013 5.901576 8.591548 1.080254 45 H 9.156144 2.749299 11.340009 2.161333 9.637393 46 H 7.197657 4.021171 8.793301 2.144979 6.899039 47 H 10.864973 5.081477 13.177749 3.404591 10.970277 48 H 9.296425 5.885199 11.079640 3.404221 8.682649 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807076 6.140803 8.074822 7.519126 8.387942 33 H 5.726465 4.789522 6.796202 6.025005 6.925620 34 H 6.986973 6.324515 8.191587 7.632508 8.477391 35 H 6.201707 4.737540 7.149412 5.917429 7.029275 36 H 7.666870 6.402974 8.731537 7.639924 8.721941 37 H 6.497237 5.641526 7.608500 6.888014 7.781205 38 H 6.926345 5.151298 7.762799 6.223351 7.459305 39 H 8.772876 6.957414 9.651417 8.028827 9.322667 40 H 11.143013 10.193596 12.371237 11.519810 12.545811 41 H 11.188292 9.440402 12.115188 10.514613 11.810785 42 H 9.238828 8.418550 10.348177 9.620552 10.522966 43 H 2.934093 4.300166 4.263565 5.301779 5.288126 44 H 9.792631 8.146980 10.498718 8.976920 10.127207 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238676 3.322204 0.000000 34 H 9.840990 2.599025 1.779351 0.000000 35 H 8.278154 3.058740 4.261113 4.720132 0.000000 36 H 10.008276 2.496807 4.737948 4.537818 1.776506 37 H 9.099721 2.478570 4.893220 4.857087 1.774729 38 H 8.624275 4.034606 2.557306 3.475648 3.466685 39 H 10.472443 4.285705 4.507766 4.622785 3.501485 40 H 13.904324 4.514567 6.141127 4.681950 6.487696 41 H 12.955648 5.777856 6.575293 6.168816 5.545196 42 H 11.801509 4.751558 3.639199 2.544054 6.734000 43 H 6.629023 5.160643 4.661185 5.263387 5.932402 44 H 11.108809 6.907181 4.771609 5.186597 7.116740 45 H 4.584772 6.835428 5.986956 7.042415 6.638859 46 H 4.601056 5.573713 4.243896 5.789898 3.927033 47 H 2.673484 8.952195 7.713017 9.050989 8.152414 48 H 2.675298 8.048721 6.475248 8.136741 6.159136 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807581 0.000000 39 H 3.114189 4.662197 2.413472 0.000000 40 H 5.007814 6.207914 6.026120 4.947820 0.000000 41 H 4.500214 6.268648 4.752593 2.497633 4.296163 42 H 6.248700 7.041162 4.525519 5.267173 4.289723 43 H 6.833330 5.630710 6.634509 8.310800 9.344183 44 H 7.180132 8.307862 3.719398 4.592610 6.800069 45 H 7.953082 6.665741 7.481912 9.286313 11.196315 46 H 5.601845 5.076258 4.192843 5.928594 9.423362 47 H 9.703394 8.498863 8.809603 10.713121 13.283092 48 H 7.904867 7.330852 6.277398 7.993184 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055553 0.000000 43 H 10.456075 7.579666 0.000000 44 H 5.570315 4.163439 9.350214 0.000000 45 H 11.633146 9.333709 2.299862 10.316031 0.000000 46 H 8.415285 7.800396 4.763209 7.314326 4.292756 47 H 13.169184 11.201571 4.722872 11.469409 2.457479 48 H 10.449420 9.982964 6.317885 8.884000 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407601969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985892843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2643 658. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000070 -0.000001820 -0.000001260 2 9 0.000000068 -0.000001241 -0.000000463 3 9 -0.000000042 0.000000959 -0.000000219 4 8 -0.000000037 0.000000826 0.000000238 5 7 0.000000109 -0.000000541 0.000001644 6 7 0.000000090 -0.000000212 -0.000000762 7 7 0.000000147 0.000000448 0.000002239 8 7 -0.000000058 -0.000000527 0.000002740 9 7 -0.000000068 0.000001258 0.000000340 10 6 -0.000000033 0.000000080 0.000000077 11 6 -0.000000016 -0.000000150 -0.000000944 12 6 0.000000051 -0.000000654 0.000000660 13 6 -0.000000017 0.000000339 -0.000000252 14 6 -0.000000000 0.000000545 -0.000001792 15 6 0.000000067 -0.000000669 -0.000000859 16 6 -0.000000043 -0.000000365 -0.000000120 17 6 -0.000000059 0.000001189 0.000000075 18 6 -0.000000066 -0.000000706 -0.000000833 19 6 0.000000118 -0.000000147 -0.000000274 20 6 -0.000000150 0.000001421 0.000000025 21 6 0.000000028 -0.000001076 0.000001889 22 6 0.000000170 -0.000001791 -0.000000914 23 6 -0.000000082 0.000000774 -0.000000303 24 6 0.000000037 -0.000000356 -0.000000549 25 6 -0.000000134 0.000000193 0.000002779 26 6 0.000000180 -0.000000874 -0.000000686 27 6 -0.000000024 0.000000605 -0.000000296 28 6 -0.000000020 -0.000000489 -0.000000472 29 6 0.000000001 0.000000921 0.000000199 30 6 0.000000065 0.000000548 -0.000000210 31 6 -0.000000281 0.000000692 0.000000256 32 1 0.000000095 -0.000000770 -0.000001261 33 1 0.000000057 -0.000000817 0.000000847 34 1 0.000000083 -0.000001415 0.000000433 35 1 -0.000000075 0.000001165 -0.000001450 36 1 -0.000000038 0.000000930 -0.000001739 37 1 -0.000000037 0.000000396 -0.000002392 38 1 -0.000000110 0.000000977 0.000000959 39 1 -0.000000089 0.000001740 0.000000224 40 1 0.000000034 -0.000000716 -0.000000486 41 1 -0.000000161 0.000002156 0.000000111 42 1 0.000000065 -0.000001546 0.000001731 43 1 0.000000192 -0.000002278 -0.000001017 44 1 -0.000000057 0.000000835 0.000003319 45 1 0.000000109 -0.000001577 -0.000001019 46 1 -0.000000054 0.000000932 -0.000000006 47 1 0.000000058 -0.000000863 -0.000000595 48 1 -0.000000144 0.000001671 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000078 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.46D-11 DEPred=-7.62D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.17131456D-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= 2.70434582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00584 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 0.00000 0.00000 0.00000 0.00000 -0.74550 D7 1.36991 -0.00000 0.00000 -0.00000 -0.00000 1.36991 D8 3.03582 -0.00000 0.00000 -0.00002 -0.00002 3.03579 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03236 -0.00000 0.00000 -0.00002 -0.00002 -1.03238 D11 1.05129 -0.00000 0.00000 -0.00002 -0.00002 1.05127 D12 3.11691 -0.00000 0.00000 -0.00002 -0.00002 3.11689 D13 1.96476 -0.00000 0.00000 -0.00005 -0.00005 1.96471 D14 -2.23477 -0.00000 0.00000 -0.00005 -0.00005 -2.23482 D15 -0.16915 -0.00000 0.00000 -0.00005 -0.00005 -0.16920 D16 -0.01773 0.00000 0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 0.00000 0.00000 0.00000 3.12858 D18 -3.02689 0.00000 0.00000 0.00002 0.00002 -3.02687 D19 0.11942 0.00000 0.00000 0.00003 0.00003 0.11945 D20 -0.00584 0.00000 0.00000 -0.00000 -0.00000 -0.00584 D21 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D22 0.00116 0.00000 0.00000 0.00000 0.00000 0.00117 D23 -3.12669 0.00000 0.00000 0.00000 0.00000 -3.12669 D24 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D25 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 0.00000 0.00000 0.00000 0.01536 D27 -3.13120 0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D30 -0.90578 0.00000 0.00000 -0.00000 -0.00000 -0.90578 D31 1.26151 -0.00000 0.00000 -0.00000 -0.00000 1.26151 D32 -2.97533 0.00000 0.00000 -0.00000 -0.00000 -2.97533 D33 -2.97621 -0.00000 0.00000 -0.00000 -0.00000 -2.97621 D34 -0.80892 -0.00000 0.00000 -0.00000 -0.00000 -0.80892 D35 1.23742 -0.00000 0.00000 -0.00000 -0.00000 1.23742 D36 1.19003 0.00000 0.00000 -0.00000 -0.00000 1.19003 D37 -2.92586 -0.00000 0.00000 -0.00000 -0.00000 -2.92586 D38 -0.87952 0.00000 0.00000 -0.00000 -0.00000 -0.87952 D39 1.23619 0.00000 0.00000 0.00001 0.00001 1.23620 D40 -0.84766 -0.00000 0.00000 0.00000 0.00000 -0.84765 D41 -2.95396 -0.00000 0.00000 0.00000 0.00000 -2.95396 D42 -2.99277 0.00000 0.00000 0.00001 0.00001 -2.99277 D43 1.20657 -0.00000 0.00000 0.00000 0.00000 1.20657 D44 -0.89974 -0.00000 0.00000 0.00000 0.00000 -0.89973 D45 -0.88384 0.00000 0.00000 0.00001 0.00001 -0.88383 D46 -2.96768 0.00000 0.00000 0.00001 0.00001 -2.96768 D47 1.20920 -0.00000 0.00000 0.00001 0.00001 1.20920 D48 -3.05982 0.00000 0.00000 0.00001 0.00001 -3.05981 D49 0.07817 0.00000 0.00000 0.00001 0.00001 0.07818 D50 1.16152 0.00000 0.00000 0.00001 0.00001 1.16154 D51 -1.98367 0.00000 0.00000 0.00001 0.00001 -1.98366 D52 -0.95684 0.00000 0.00000 0.00001 0.00001 -0.95683 D53 2.18115 0.00000 0.00000 0.00001 0.00001 2.18116 D54 1.11782 -0.00000 0.00000 0.00000 0.00000 1.11782 D55 -0.98361 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07331 0.00000 0.00000 0.00000 0.00000 -3.07331 D57 -1.06847 -0.00000 0.00000 0.00000 0.00000 -1.06846 D58 3.11329 -0.00000 0.00000 0.00000 0.00000 3.11330 D59 1.02359 -0.00000 0.00000 0.00000 0.00000 1.02359 D60 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12315 D61 1.05861 0.00000 0.00000 0.00000 0.00000 1.05861 D62 -1.03110 0.00000 0.00000 0.00000 0.00000 -1.03109 D63 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 D64 -1.21813 0.00000 0.00000 0.00001 0.00001 -1.21812 D65 -2.17667 0.00000 0.00000 0.00001 0.00001 -2.17667 D66 0.95944 0.00000 0.00000 0.00001 0.00001 0.95945 D67 -0.10595 0.00000 0.00000 0.00001 0.00001 -0.10595 D68 3.03016 -0.00000 0.00000 0.00001 0.00001 3.03017 D69 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D70 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D71 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D74 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13088 D77 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13424 D84 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 0.00000 0.00000 0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93239 0.00000 0.00000 0.00001 0.00001 -2.93239 D90 0.21101 0.00000 0.00000 0.00001 0.00001 0.21102 D91 0.22472 0.00000 0.00000 0.00001 0.00001 0.22473 D92 -2.91506 0.00000 0.00000 0.00001 0.00001 -2.91505 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.151015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716893 2.594892 2 9 0 -3.549015 -0.961846 1.776670 3 9 0 -6.994112 -0.947315 -1.385859 4 8 0 -0.814741 0.224918 -1.275976 5 7 0 -2.101888 2.015400 0.698687 6 7 0 1.550925 -1.060928 0.252293 7 7 0 -1.836181 2.723540 -0.423179 8 7 0 -3.642108 3.569101 0.631581 9 7 0 8.616230 1.014804 -1.665538 10 6 0 -1.510488 -0.227564 -0.142384 11 6 0 -0.881039 -1.589894 0.279222 12 6 0 -1.350815 0.812433 0.994245 13 6 0 -2.997667 -0.432029 -0.467442 14 6 0 -0.814505 -2.562936 -0.902285 15 6 0 0.484312 -1.420848 0.894335 16 6 0 -3.942819 -0.785154 0.493560 17 6 0 -3.470365 -0.263544 -1.768787 18 6 0 2.651575 -0.990986 1.079622 19 6 0 -5.287142 -0.963865 0.218991 20 6 0 -4.810632 -0.433408 -2.097500 21 6 0 -3.185553 2.525962 1.302928 22 6 0 2.407053 -1.309703 2.386691 23 6 0 -5.697941 -0.780499 -1.092141 24 6 0 3.945294 -0.575431 0.504095 25 6 0 -2.786457 3.642781 -0.416302 26 6 0 5.143788 -0.717358 1.213519 27 6 0 3.977997 -0.023383 -0.781863 28 6 0 6.346643 -0.308178 0.660818 29 6 0 5.176096 0.387214 -1.344901 30 6 0 6.366433 0.247996 -0.623225 31 6 0 7.610778 0.672010 -1.200503 32 1 0 -1.537714 -2.008210 1.047579 33 1 0 -0.294317 1.072310 1.085250 34 1 0 -1.710200 0.424352 1.946363 35 1 0 -0.148929 -2.172600 -1.672742 36 1 0 -1.807673 -2.710419 -1.333195 37 1 0 -0.435161 -3.531237 -0.567372 38 1 0 -0.997083 1.175203 -1.371440 39 1 0 -2.754317 0.001163 -2.537043 40 1 0 -5.985205 -1.234208 1.000774 41 1 0 -5.166140 -0.300261 -3.111876 42 1 0 -3.593509 2.113592 2.214395 43 1 0 3.090662 -1.315320 3.222504 44 1 0 -2.856903 4.391225 -1.192071 45 1 0 5.146233 -1.162919 2.202318 46 1 0 3.049891 0.079705 -1.331658 47 1 0 7.271340 -0.422530 1.214923 48 1 0 5.194704 0.816573 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443037 0.000000 3 F 8.743280 4.676589 0.000000 4 O 4.605404 4.266533 6.290534 0.000000 5 N 5.066733 3.481410 6.087435 2.960045 0.000000 6 N 2.560454 5.323809 8.701385 3.096027 4.796469 7 N 5.960389 4.621169 6.403607 2.830850 1.353013 8 N 7.148903 4.674332 5.975283 4.776645 2.188782 9 N 9.351760 12.796450 15.735657 9.472006 11.021289 10 C 3.851081 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123282 6.368285 2.390936 3.829434 12 C 3.658209 2.931269 6.372472 2.405504 1.448653 13 C 5.009066 2.370808 4.132866 2.418774 2.855203 14 C 3.924385 4.149438 6.405593 2.812788 5.018131 15 C 1.746808 4.154146 7.832646 3.017670 4.305173 16 C 5.227573 1.353762 3.587325 3.733145 3.357709 17 C 6.243757 3.614426 3.609843 2.744776 3.626946 18 C 2.535818 6.239715 9.955892 4.363784 5.637276 19 C 6.533480 2.333978 2.342982 4.863178 4.387707 20 C 7.389972 4.108542 2.353320 4.132244 4.599198 21 C 5.931052 3.538551 5.813635 4.191217 1.341681 22 C 1.716823 5.997322 10.136338 5.113721 5.851172 23 C 7.488402 3.588989 1.339461 4.989017 4.894457 24 C 3.983695 7.611402 11.107692 5.144623 6.581693 25 C 7.093372 5.156861 6.301855 4.038377 2.088110 26 C 4.710919 8.714456 12.415243 6.526066 7.760982 27 C 4.967477 8.005169 11.027494 4.824536 6.581312 28 C 6.084588 9.979802 13.511961 7.437794 8.762313 29 C 6.286457 9.364387 12.243227 5.993432 7.732807 30 C 6.762838 10.273233 13.435569 7.210817 8.751207 31 C 8.194578 11.665077 14.695556 8.437710 9.987367 32 H 2.779035 2.381551 6.067899 3.302795 4.077923 33 H 3.339760 3.899861 7.421086 2.562090 2.075130 34 H 3.327047 2.309022 6.395694 3.350386 2.059502 35 H 4.385489 4.992490 6.959896 2.519686 5.193946 36 H 4.792727 3.970018 5.478180 3.099256 5.152521 37 H 3.834284 4.668233 7.096930 3.841210 5.928412 38 H 5.211163 4.581477 6.361576 0.972319 2.492379 39 H 6.448610 4.490773 4.494518 2.324287 3.866880 40 H 6.940293 2.571229 2.606956 5.834924 5.072609 41 H 8.342753 5.191403 2.596015 4.751948 5.410389 42 H 5.805439 3.106751 5.821948 4.844722 2.128836 43 H 2.454235 6.804462 11.093922 6.153115 6.665278 44 H 8.042156 6.160180 6.756779 4.640645 3.128827 45 H 4.446120 8.707982 12.661338 7.039733 8.055922 46 H 4.891284 7.368317 10.096519 3.867761 5.866008 47 H 6.788082 10.848341 14.510085 8.485781 9.698836 48 H 7.106960 9.826700 12.352704 6.131563 7.994516 6 7 8 9 10 6 N 0.000000 7 N 5.123568 0.000000 8 N 6.967684 2.255851 0.000000 9 N 7.609551 10.663776 12.730594 0.000000 10 C 3.197267 2.982270 4.422385 10.315711 0.000000 11 C 2.488972 4.473407 5.861986 10.038161 1.558813 12 C 3.532715 2.428374 3.602883 10.317819 1.548875 13 C 4.647927 3.362829 4.199071 11.764836 1.535959 14 C 3.030567 5.405571 6.924591 10.115411 2.552608 15 C 1.295926 4.929146 6.480430 8.866422 2.545180 16 C 5.505950 4.193956 4.366809 12.869781 2.575183 17 C 5.471192 3.661132 4.525530 12.154448 2.547076 18 C 1.378694 6.016316 7.784958 6.865581 4.404416 19 C 6.838838 5.091019 4.839851 14.169345 3.864692 20 C 6.810633 4.649412 4.983313 13.511645 3.841328 21 C 6.033560 2.199838 1.321850 12.262849 3.532234 22 C 2.313114 6.493646 7.967150 7.770314 4.786895 23 C 7.377819 5.257280 5.110449 14.437707 4.329265 24 C 2.456036 6.720751 8.646506 5.390157 5.504953 25 C 6.433101 1.322148 1.354853 11.768097 4.084446 26 C 3.735058 7.952265 9.793077 4.831895 6.808653 27 C 2.834900 6.440412 8.542234 4.834451 5.529385 28 C 4.871594 8.793461 10.714909 3.509022 7.898489 29 C 4.217820 7.448491 9.580794 3.511580 6.821613 30 C 5.066451 8.570368 10.619565 2.595380 7.905899 31 C 6.468036 9.698352 11.763379 1.159612 9.226393 32 H 3.327088 4.964037 5.975611 10.936279 2.141834 33 H 2.940994 2.716480 4.200891 9.325663 2.162367 34 H 3.963694 3.304067 3.917954 10.955802 2.197212 35 H 2.798406 5.327327 7.104881 9.326715 2.824713 36 H 4.063837 5.509705 6.830656 11.074543 2.769642 37 H 3.273959 6.411387 7.882690 10.188234 3.500171 38 H 3.758874 2.000158 4.091332 9.619148 1.934404 39 H 5.238659 3.566893 4.853713 11.448857 2.708102 40 H 7.575191 5.908115 5.357070 15.012301 4.726863 41 H 7.550841 5.240333 5.595365 13.920309 4.710303 42 H 6.355520 3.227543 2.150853 12.858419 3.921020 43 H 3.355244 7.340107 8.712097 7.736558 5.803126 44 H 7.158290 2.101010 2.148986 11.969009 4.924215 45 H 4.091362 8.411415 10.104166 5.634152 7.119302 46 H 2.461065 5.629289 7.798272 5.654203 4.722906 47 H 5.835868 9.773846 11.635151 3.488798 8.888239 48 H 4.850068 7.532917 9.720964 3.493036 7.133038 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892269 3.867348 2.493819 0.000000 16 C 3.173018 3.085686 1.393390 3.859436 4.490459 17 C 3.557829 3.644799 1.394750 3.618235 4.906225 18 C 3.671334 4.390755 5.883857 4.291001 2.217237 19 C 4.450762 4.387588 2.448620 4.880448 5.828774 20 C 4.735818 4.804305 2.438019 4.683211 6.161376 21 C 4.826907 2.529374 3.452423 6.031726 5.404828 22 C 3.915544 4.534747 6.174737 4.771413 2.436475 23 C 5.073292 5.078183 2.793414 5.202026 6.525058 24 C 4.936922 5.496834 7.012072 5.346379 3.584050 25 C 5.612063 3.472979 4.080601 6.529602 6.168958 26 C 6.158959 6.675942 8.318073 6.586656 4.723081 27 C 5.214412 5.678854 6.994694 5.425118 4.119270 28 C 7.350360 7.785743 9.412993 7.668719 5.971556 29 C 6.575380 6.946437 8.261446 6.692279 5.504190 30 C 7.531142 7.905106 9.390051 7.716546 6.299791 31 C 8.911607 9.227501 10.690901 9.029905 7.717183 32 H 1.093884 2.827331 2.628897 2.152376 2.111176 33 H 2.842755 1.091791 3.461501 4.175633 2.618883 34 H 2.743000 1.089170 2.866603 4.223855 3.054081 35 H 2.164646 4.179446 3.549316 1.090393 2.748819 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726858 38 H 3.222407 2.419337 2.720798 3.771886 3.750699 39 H 3.737911 3.885610 2.128408 3.606926 4.928000 40 H 5.167171 5.066198 3.424111 5.667742 6.473084 41 H 5.614693 5.714457 3.422377 5.379472 7.016626 42 H 4.981786 2.865564 3.745326 6.269488 5.555488 43 H 4.951032 5.405478 7.173818 5.815562 3.496365 44 H 6.468580 4.456011 4.879414 7.253670 7.021183 45 H 6.341027 6.897325 8.601449 6.865057 4.848799 46 H 4.564505 5.031195 6.130391 4.701220 3.713340 47 H 8.288520 8.712943 10.405909 8.628139 6.867544 48 H 7.040392 7.345908 8.495951 7.042675 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791226 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129547 2.423753 0.000000 21 C 3.491708 4.159073 6.818420 4.215506 4.791833 22 C 6.646801 7.273684 1.367406 8.001197 8.542297 23 C 2.365359 2.384782 8.629906 1.386162 1.385113 24 C 7.890908 7.762426 1.475679 9.245001 9.135355 25 C 4.666009 4.190026 7.299437 5.279983 4.851704 26 C 9.115337 9.127088 2.510762 10.481133 10.494473 27 C 8.058929 7.517300 2.482092 9.366377 8.896012 28 C 10.301869 10.113289 3.780893 11.660621 11.493858 29 C 9.375980 8.681271 3.761776 10.665389 10.048610 30 C 10.420906 9.916480 4.270238 11.746648 11.294449 31 C 11.767700 11.135077 5.705981 13.078508 12.502719 32 H 2.754512 3.835481 4.311138 3.979375 4.804532 33 H 4.136646 4.474071 3.596595 5.461202 5.726622 34 H 2.925428 4.168179 4.666851 4.207788 5.167326 35 H 4.583827 3.832187 4.100554 5.607221 4.993665 36 H 3.406248 2.990231 5.353787 4.191233 3.845349 37 H 4.579325 4.618840 4.323587 5.545403 5.575176 38 H 3.999823 2.888772 4.900284 5.050712 4.202136 39 H 3.348938 1.083057 6.579384 3.865515 2.147203 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838073 2.163536 8.897326 3.398483 1.083084 42 H 3.389103 4.640224 7.065917 4.039898 5.153740 43 H 7.562940 8.310613 2.211319 8.906864 9.566121 44 H 5.551169 4.730308 8.029453 6.047657 5.283365 45 H 9.255994 9.530179 2.741045 10.622078 10.870133 46 H 7.278557 6.543901 2.668203 8.543985 7.914394 47 H 11.243185 11.149530 4.656573 12.609536 12.527822 48 H 9.700003 8.750805 4.629251 10.935654 10.086036 21 22 23 24 25 21 C 0.000000 22 C 6.867613 0.000000 23 C 4.793864 8.835907 0.000000 24 C 7.817017 2.539589 9.776605 0.000000 25 C 2.088615 7.704311 5.338437 7.997307 0.000000 26 C 8.938962 3.035939 11.084365 1.399933 9.195429 27 C 7.884286 3.763273 9.710472 1.399827 7.702742 28 C 9.965310 4.416114 12.180638 2.421252 10.009184 29 C 9.027869 4.946909 10.939476 2.420815 8.652356 30 C 10.006978 5.211786 12.117211 2.794780 9.764362 31 C 11.236772 6.623737 13.388186 4.230547 10.841722 32 H 4.831076 4.224016 4.836648 5.693119 5.969590 33 H 3.243414 3.829508 6.113353 4.585531 3.882363 34 H 2.647157 4.489165 5.156185 5.921513 4.135070 35 H 6.336575 4.874077 5.750355 4.904307 6.507984 36 H 6.022241 5.793399 4.349354 6.405501 6.493216 37 H 6.910307 4.662604 5.961443 5.391958 7.551023 38 H 3.710282 5.646808 5.099102 5.568612 3.194228 39 H 4.615837 7.252673 3.371003 7.380093 4.214256 40 H 4.697684 8.506260 2.160709 9.964713 6.002093 41 H 5.603638 9.413100 2.143075 9.806589 5.336346 42 H 1.080393 6.910526 4.872122 8.184713 3.148066 43 H 7.604676 1.079786 9.805189 2.944075 8.506715 44 H 3.132449 8.545019 5.901544 8.591539 1.080254 45 H 9.156167 2.749300 11.340010 2.161333 9.637401 46 H 7.197637 4.021170 8.793286 2.144979 6.899011 47 H 10.864987 5.081477 13.177744 3.404590 10.970275 48 H 9.296403 5.885198 11.079622 3.404221 8.682613 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140803 8.074823 7.519126 8.387943 33 H 5.726460 4.789501 6.796192 6.024982 6.925602 34 H 6.986967 6.324497 8.191577 7.632487 8.477374 35 H 6.201700 4.737543 7.149407 5.917434 7.029275 36 H 7.666867 6.402977 8.731535 7.639928 8.721942 37 H 6.497242 5.641543 7.608509 6.888034 7.781220 38 H 6.926333 5.151274 7.762782 6.223325 7.459283 39 H 8.772859 6.957393 9.651397 8.028804 9.322645 40 H 11.143020 10.193591 12.371240 11.519803 12.545807 41 H 11.188280 9.440384 12.115174 10.514593 11.810766 42 H 9.238852 8.418547 10.348197 9.620548 10.522973 43 H 2.934093 4.300165 4.263564 5.301777 5.288124 44 H 9.792627 8.146956 10.498707 8.976889 10.127184 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238654 3.322207 0.000000 34 H 9.840971 2.599023 1.779351 0.000000 35 H 8.278156 3.058740 4.261115 4.720131 0.000000 36 H 10.008279 2.496810 4.737949 4.537817 1.776506 37 H 9.099739 2.478568 4.893224 4.857084 1.774729 38 H 8.624250 4.034607 2.557302 3.475647 3.466689 39 H 10.472419 4.285699 4.507767 4.622790 3.501473 40 H 13.904317 4.514582 6.141122 4.681948 6.487710 41 H 12.955627 5.777857 6.575293 6.168822 5.545193 42 H 11.801513 4.751527 3.639218 2.544057 6.733974 43 H 6.629020 5.160645 4.661192 5.263390 5.932395 44 H 11.108779 6.907175 4.771608 5.186596 7.116739 45 H 4.584772 6.835429 5.986958 7.042415 6.638847 46 H 4.601056 5.573713 4.243870 5.789876 3.927043 47 H 2.673484 8.952196 7.713010 9.050981 8.152407 48 H 2.675298 8.048721 6.475219 8.136717 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807583 0.000000 39 H 3.114171 4.662182 2.413477 0.000000 40 H 5.007832 6.207932 6.026112 4.947820 0.000000 41 H 4.500207 6.268641 4.752594 2.497634 4.296163 42 H 6.248655 7.041128 4.525507 5.267139 4.289622 43 H 6.833329 5.630708 6.634507 8.310793 9.344198 44 H 7.180122 8.307857 3.719396 4.592615 6.800026 45 H 7.953076 6.665738 7.481904 9.286298 11.196326 46 H 5.601850 5.076280 4.192815 5.928571 9.423353 47 H 9.703392 8.498869 8.809588 10.713102 13.283097 48 H 7.904873 7.330876 6.277367 7.993159 11.847287 41 42 43 44 45 41 H 0.000000 42 H 6.055495 0.000000 43 H 10.456074 7.579701 0.000000 44 H 5.570302 4.163438 9.350223 0.000000 45 H 11.633137 9.333743 2.299864 10.316036 0.000000 46 H 8.415267 7.800381 4.763207 7.314295 4.292756 47 H 13.169170 11.201598 4.722872 11.469401 2.457479 48 H 10.449397 9.982950 6.317882 8.883959 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833010 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6427723351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6006012727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000352 -0.000001941 -0.000000953 2 9 0.000000175 -0.000001345 -0.000000255 3 9 -0.000000028 0.000000945 -0.000000282 4 8 -0.000000141 0.000000993 0.000000367 5 7 -0.000000138 -0.000000427 0.000001339 6 7 -0.000000153 -0.000000108 -0.000000868 7 7 -0.000000222 0.000000087 0.000001997 8 7 -0.000000042 -0.000000526 0.000002776 9 7 0.000000009 0.000001097 0.000000304 10 6 0.000000096 0.000000101 -0.000000263 11 6 0.000000101 -0.000000373 -0.000001145 12 6 0.000000062 -0.000000783 0.000000870 13 6 0.000000004 0.000000213 0.000000369 14 6 -0.000000094 0.000000765 -0.000001504 15 6 -0.000000025 -0.000000578 -0.000001176 16 6 0.000000113 -0.000000377 -0.000000774 17 6 -0.000000201 0.000001262 -0.000000057 18 6 0.000000408 -0.000000937 -0.000000524 19 6 -0.000000182 -0.000000228 -0.000000451 20 6 0.000000053 0.000001517 -0.000000048 21 6 0.000000131 -0.000000688 0.000002364 22 6 -0.000000060 -0.000001508 -0.000001145 23 6 -0.000000151 0.000000651 0.000000055 24 6 -0.000000047 -0.000000383 -0.000000537 25 6 0.000000309 0.000000419 0.000002709 26 6 -0.000000165 -0.000000881 -0.000000693 27 6 -0.000000038 0.000000464 0.000000093 28 6 0.000000235 -0.000000378 -0.000000611 29 6 -0.000000106 0.000001042 -0.000000103 30 6 -0.000000077 0.000000263 0.000000128 31 6 -0.000000029 0.000001032 0.000000137 32 1 -0.000000051 -0.000000709 -0.000001294 33 1 0.000000016 -0.000000713 0.000000829 34 1 0.000000147 -0.000001403 0.000000511 35 1 -0.000000085 0.000001163 -0.000001470 36 1 -0.000000099 0.000000904 -0.000001774 37 1 0.000000017 0.000000361 -0.000002409 38 1 0.000000026 0.000000900 0.000000953 39 1 -0.000000219 0.000001775 0.000000171 40 1 0.000000089 -0.000000758 -0.000000513 41 1 -0.000000144 0.000002175 0.000000140 42 1 0.000000160 -0.000001734 0.000001716 43 1 0.000000117 -0.000002302 -0.000001011 44 1 -0.000000100 0.000000789 0.000003311 45 1 0.000000134 -0.000001535 -0.000001032 46 1 -0.000000100 0.000000954 -0.000000051 47 1 0.000000039 -0.000000871 -0.000000622 48 1 -0.000000100 0.000001615 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000088 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -4.09D-11 DEPred=-3.15D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.36457353D-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= 2.70434599D-03 Quartic linear search produced a step of -0.18728. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 -0.00000 0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 -0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 -0.00000 0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 -0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 0.00000 3.12239 D5 -2.83085 -0.00000 -0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 -0.00000 -0.00000 0.00001 0.00001 -0.74549 D7 1.36991 0.00000 0.00000 0.00001 0.00001 1.36992 D8 3.03579 0.00000 0.00000 -0.00000 0.00000 3.03579 D9 0.01144 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.372646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716872 2.594896 2 9 0 -3.549012 -0.961874 1.776665 3 9 0 -6.994110 -0.947339 -1.385862 4 8 0 -0.814745 0.224927 -1.275973 5 7 0 -2.101896 2.015405 0.698688 6 7 0 1.550927 -1.060920 0.252293 7 7 0 -1.836186 2.723545 -0.423177 8 7 0 -3.642117 3.569105 0.631576 9 7 0 8.616244 1.014767 -1.665545 10 6 0 -1.510491 -0.227558 -0.142382 11 6 0 -0.881038 -1.589886 0.279223 12 6 0 -1.350823 0.812438 0.994247 13 6 0 -2.997669 -0.432029 -0.467442 14 6 0 -0.814502 -2.562928 -0.902284 15 6 0 0.484313 -1.420837 0.894336 16 6 0 -3.942817 -0.785173 0.493557 17 6 0 -3.470370 -0.263533 -1.768784 18 6 0 2.651576 -0.990974 1.079624 19 6 0 -5.287140 -0.963893 0.218987 20 6 0 -4.810636 -0.433404 -2.097498 21 6 0 -3.185563 2.525967 1.302925 22 6 0 2.407051 -1.309682 2.386694 23 6 0 -5.697941 -0.780516 -1.092142 24 6 0 3.945297 -0.575426 0.504096 25 6 0 -2.786462 3.642786 -0.416303 26 6 0 5.143791 -0.717368 1.213516 27 6 0 3.978002 -0.023372 -0.781860 28 6 0 6.346649 -0.308197 0.660813 29 6 0 5.176103 0.387215 -1.344899 30 6 0 6.366440 0.247982 -0.623227 31 6 0 7.610788 0.671985 -1.200508 32 1 0 -1.537711 -2.008204 1.047580 33 1 0 -0.294325 1.072318 1.085254 34 1 0 -1.710207 0.424357 1.946365 35 1 0 -0.148928 -2.172591 -1.672741 36 1 0 -1.807670 -2.710413 -1.333193 37 1 0 -0.435155 -3.531228 -0.567372 38 1 0 -0.997084 1.175213 -1.371433 39 1 0 -2.754326 0.001188 -2.537038 40 1 0 -5.985199 -1.234252 1.000768 41 1 0 -5.166145 -0.300249 -3.111872 42 1 0 -3.593522 2.113595 2.214391 43 1 0 3.090660 -1.315294 3.222508 44 1 0 -2.856906 4.391230 -1.192073 45 1 0 5.146235 -1.162935 2.202313 46 1 0 3.049895 0.079726 -1.331651 47 1 0 7.271346 -0.422562 1.214915 48 1 0 5.194713 0.816578 -2.340197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605401 4.266534 6.290536 0.000000 5 N 5.066726 3.481432 6.087443 2.960043 0.000000 6 N 2.560455 5.323805 8.701386 3.096030 4.796475 7 N 5.960379 4.621189 6.403619 2.830847 1.353013 8 N 7.148897 4.674363 5.975298 4.776641 2.188781 9 N 9.351761 12.796459 15.735667 9.472019 11.021316 10 C 3.851077 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123270 6.368283 2.390936 3.829435 12 C 3.658203 2.931279 6.372475 2.405503 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855206 14 C 3.924388 4.149420 6.405586 2.812789 5.018131 15 C 1.746808 4.154138 7.832644 3.017669 4.305173 16 C 5.227567 1.353762 3.587325 3.733146 3.357724 17 C 6.243758 3.614425 3.609843 2.744777 3.626941 18 C 2.535818 6.239712 9.955892 4.363786 5.637281 19 C 6.533474 2.333978 2.342982 4.863179 4.387722 20 C 7.389971 4.108542 2.353320 4.132245 4.599195 21 C 5.931048 3.538581 5.813644 4.191214 1.341681 22 C 1.716823 5.997315 10.136336 5.113719 5.851169 23 C 7.488399 3.588989 1.339461 4.989019 4.894464 24 C 3.983694 7.611402 11.107695 5.144629 6.581704 25 C 7.093364 5.156888 6.301873 4.038373 2.088110 26 C 4.710919 8.714456 12.415245 6.526073 7.760998 27 C 4.967476 8.005171 11.027501 4.824543 6.581322 28 C 6.084588 9.979805 13.511966 7.437803 8.762333 29 C 6.286457 9.364392 12.243235 5.993442 7.732821 30 C 6.762838 10.273238 13.435576 7.210827 8.751227 31 C 8.194578 11.665084 14.695565 8.437722 9.987390 32 H 2.779035 2.381534 6.067897 3.302795 4.077924 33 H 3.339752 3.899868 7.421088 2.562088 2.075129 34 H 3.327041 2.309034 6.395695 3.350386 2.059503 35 H 4.385493 4.992475 6.959890 2.519689 5.193946 36 H 4.792730 3.969997 5.478172 3.099258 5.152521 37 H 3.834290 4.668211 7.096922 3.841211 5.928413 38 H 5.211154 4.581484 6.361585 0.972318 2.492376 39 H 6.448615 4.490774 4.494517 2.324289 3.866867 40 H 6.940284 2.571228 2.606957 5.834925 5.072629 41 H 8.342755 5.191402 2.596015 4.751949 5.410383 42 H 5.805436 3.106782 5.821953 4.844719 2.128836 43 H 2.454235 6.804455 11.093920 6.153112 6.665273 44 H 8.042147 6.160206 6.756799 4.640640 3.128827 45 H 4.446119 8.707980 12.661338 7.039738 8.055939 46 H 4.891284 7.368319 10.096526 3.867767 5.866011 47 H 6.788082 10.848344 14.510089 8.485790 9.698858 48 H 7.106960 9.826706 12.352715 6.131574 7.994530 6 7 8 9 10 6 N 0.000000 7 N 5.123570 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609552 10.663802 12.730625 0.000000 10 C 3.197271 2.982270 4.422385 10.315724 0.000000 11 C 2.488973 4.473406 5.861988 10.038162 1.558814 12 C 3.532721 2.428373 3.602884 10.317841 1.548875 13 C 4.647930 3.362834 4.199075 11.764847 1.535959 14 C 3.030566 5.405569 6.924591 10.115405 2.552607 15 C 1.295926 4.929143 6.480431 8.866422 2.545180 16 C 5.505949 4.193972 4.366830 12.869791 2.575182 17 C 5.471198 3.661127 4.525521 12.154461 2.547077 18 C 1.378694 6.016317 7.784962 6.865582 4.404419 19 C 6.838836 5.091037 4.839876 14.169355 3.864693 20 C 6.810637 4.649412 4.983309 13.511657 3.841329 21 C 6.033567 2.199838 1.321850 12.262878 3.532234 22 C 2.313115 6.493639 7.967147 7.770314 4.786894 23 C 7.377820 5.257291 5.110461 14.437718 4.329266 24 C 2.456036 6.720758 8.646516 5.390158 5.504959 25 C 6.433103 1.322148 1.354853 11.768125 4.084446 26 C 3.735057 7.952278 9.793094 4.831895 6.808660 27 C 2.834902 6.440418 8.542242 4.834452 5.529392 28 C 4.871593 8.793479 10.714931 3.509022 7.898498 29 C 4.217821 7.448503 9.580808 3.511581 6.821622 30 C 5.066451 8.570385 10.619586 2.595381 7.905909 31 C 6.468037 9.698374 11.763405 1.159612 9.226405 32 H 3.327088 4.964037 5.975614 10.936279 2.141834 33 H 2.941001 2.716477 4.200890 9.325687 2.162366 34 H 3.963701 3.304068 3.917956 10.955823 2.197213 35 H 2.798406 5.327325 7.104880 9.326711 2.824713 36 H 4.063837 5.509705 6.830656 11.074539 2.769642 37 H 3.273957 6.411385 7.882690 10.188222 3.500171 38 H 3.758875 2.000153 4.091328 9.619164 1.934404 39 H 5.238668 3.566878 4.853691 11.448873 2.708104 40 H 7.575187 5.908137 5.357105 15.012310 4.726863 41 H 7.550847 5.240328 5.595352 13.920322 4.710303 42 H 6.355527 3.227543 2.150854 12.858448 3.921019 43 H 3.355244 7.340098 8.712093 7.736557 5.803124 44 H 7.158291 2.101011 2.148986 11.969037 4.924214 45 H 4.091360 8.411428 10.104184 5.634152 7.119307 46 H 2.461068 5.629288 7.798272 5.654204 4.722913 47 H 5.835866 9.773867 11.635178 3.488798 8.888248 48 H 4.850070 7.532929 9.720977 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173011 3.085691 1.393390 3.859423 4.490454 17 C 3.557834 3.644796 1.394750 3.618242 4.906228 18 C 3.671335 4.390761 5.883859 4.291002 2.217238 19 C 4.450756 4.387593 2.448620 4.880436 5.828770 20 C 4.735820 4.804302 2.438019 4.683215 6.161378 21 C 4.826909 2.529374 3.452426 6.031727 5.404831 22 C 3.915543 4.534746 6.174736 4.771416 2.436475 23 C 5.073291 5.078185 2.793414 5.202021 6.525057 24 C 4.936923 5.496844 7.012077 5.346377 3.584050 25 C 5.612063 3.472979 4.080606 6.529601 6.168956 26 C 6.158958 6.675957 8.318077 6.586650 4.723080 27 C 5.214415 5.678865 6.994701 5.425121 4.119271 28 C 7.350360 7.785760 9.412999 7.668713 5.971556 29 C 6.575383 6.946451 8.261455 6.692279 5.504191 30 C 7.531143 7.905124 9.390060 7.716542 6.299791 31 C 8.911609 9.227521 10.690912 9.029901 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842754 1.091791 3.461501 4.175632 2.618883 34 H 2.743002 1.089171 2.866604 4.223856 3.054083 35 H 2.164646 4.179447 3.549314 1.090393 2.748820 36 H 2.171201 4.246901 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726859 38 H 3.222407 2.419335 2.720803 3.771888 3.750696 39 H 3.737921 3.885605 2.128409 3.606942 4.928008 40 H 5.167162 5.066204 3.424111 5.667724 6.473077 41 H 5.614698 5.714453 3.422377 5.379479 7.016630 42 H 4.981788 2.865564 3.745326 6.269488 5.555492 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468579 4.456011 4.879419 7.253669 7.021180 45 H 6.341024 6.897339 8.601452 6.865048 4.848797 46 H 4.564510 5.031201 6.130398 4.701228 3.713343 47 H 8.288518 8.712963 10.405916 8.628131 6.867543 48 H 7.040396 7.345922 8.495960 7.042678 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791231 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491727 4.159065 6.818426 4.215527 4.791828 22 C 6.646797 7.273686 1.367406 8.001194 8.542298 23 C 2.365358 2.384783 8.629907 1.386162 1.385113 24 C 7.890910 7.762433 1.475678 9.245003 9.135361 25 C 4.666029 4.190019 7.299438 5.280007 4.851703 26 C 9.115339 9.127094 2.510762 10.481135 10.494478 27 C 8.058933 7.517309 2.482092 9.366382 8.896020 28 C 10.301873 10.113297 3.780892 11.660625 11.493866 29 C 9.375987 8.681281 3.761776 10.665396 10.048620 30 C 10.420912 9.916490 4.270238 11.746654 11.294458 31 C 11.767709 11.135088 5.705981 13.078517 12.502730 32 H 2.754503 3.835486 4.311138 3.979368 4.804535 33 H 4.136650 4.474068 3.596601 5.461206 5.726619 34 H 2.925434 4.168177 4.666857 4.207793 5.167325 35 H 4.583817 3.832193 4.100556 5.607210 4.993667 36 H 3.406232 2.990240 5.353787 4.191217 3.845352 37 H 4.579311 4.618848 4.323585 5.545388 5.575180 38 H 3.999831 2.888775 4.900283 5.050721 4.202142 39 H 3.348938 1.083056 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389120 4.640214 7.065925 4.039914 5.153732 43 H 7.562936 8.310614 2.211318 8.906859 9.566121 44 H 5.551189 4.730301 8.029453 6.047683 5.283365 45 H 9.255994 9.530184 2.741044 10.622076 10.870137 46 H 7.278562 6.543910 2.668203 8.543990 7.914403 47 H 11.243190 11.149539 4.656573 12.609539 12.527829 48 H 9.700012 8.750817 4.629251 10.935663 10.086047 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793872 8.835905 0.000000 24 C 7.817028 2.539588 9.776608 0.000000 25 C 2.088616 7.704304 5.338452 7.997314 0.000000 26 C 8.938980 3.035940 11.084368 1.399933 9.195443 27 C 7.884296 3.763271 9.710479 1.399827 7.702747 28 C 9.965332 4.416114 12.180643 2.421252 10.009203 29 C 9.027884 4.946908 10.939484 2.420815 8.652368 30 C 10.007000 5.211785 12.117218 2.794780 9.764380 31 C 11.236798 6.623737 13.388195 4.230548 10.841745 32 H 4.831079 4.224016 4.836646 5.693119 5.969592 33 H 3.243414 3.829504 6.113355 4.585543 3.882361 34 H 2.647159 4.489165 5.156187 5.921523 4.135071 35 H 6.336575 4.874080 5.750349 4.904307 6.507982 36 H 6.022241 5.793400 4.349347 6.405500 6.493217 37 H 6.910308 4.662607 5.961436 5.391953 7.551023 38 H 3.710279 5.646801 5.099111 5.568615 3.194223 39 H 4.615820 7.252678 3.371002 7.380103 4.214236 40 H 4.697712 8.506254 2.160709 9.964712 6.002126 41 H 5.603627 9.413102 2.143075 9.806596 5.336338 42 H 1.080393 6.910527 4.872126 8.184725 3.148067 43 H 7.604673 1.079786 9.805187 2.944074 8.506707 44 H 3.132449 8.545011 5.901560 8.591544 1.080254 45 H 9.156187 2.749302 11.340010 2.161333 9.637416 46 H 7.197640 4.021168 8.793294 2.144979 6.899008 47 H 10.865014 5.081478 13.177748 3.404590 10.970297 48 H 9.296417 5.885196 11.079632 3.404221 8.682624 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726477 4.789512 6.796212 6.024997 6.925621 34 H 6.986981 6.324507 8.191594 7.632501 8.477390 35 H 6.201696 4.737547 7.149402 5.917435 7.029273 36 H 7.666862 6.402980 8.731530 7.639930 8.721940 37 H 6.497231 5.641543 7.608496 6.888030 7.781211 38 H 6.926339 5.151279 7.762792 6.223334 7.459293 39 H 8.772869 6.957405 9.651409 8.028818 9.322658 40 H 11.143019 10.193594 12.371241 11.519808 12.545811 41 H 11.188287 9.440394 12.115182 10.514604 11.810776 42 H 9.238871 8.418557 10.348220 9.620564 10.522995 43 H 2.934095 4.300162 4.263565 5.301775 5.288123 44 H 9.792640 8.146960 10.498725 8.976899 10.127201 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238676 3.322205 0.000000 34 H 9.840990 2.599024 1.779351 0.000000 35 H 8.278152 3.058740 4.261116 4.720134 0.000000 36 H 10.008276 2.496809 4.737948 4.537817 1.776506 37 H 9.099728 2.478568 4.893224 4.857086 1.774729 38 H 8.624263 4.034606 2.557297 3.475646 3.466691 39 H 10.472434 4.285709 4.507762 4.622787 3.501489 40 H 13.904324 4.514571 6.141128 4.681954 6.487696 41 H 12.955639 5.777862 6.575289 6.168818 5.545199 42 H 11.801539 4.751529 3.639218 2.544059 6.733974 43 H 6.629020 5.160644 4.661188 5.263388 5.932399 44 H 11.108802 6.907176 4.771605 5.186597 7.116736 45 H 4.584772 6.835424 5.986975 7.042429 6.638840 46 H 4.601056 5.573717 4.243875 5.789882 3.927052 47 H 2.673484 8.952192 7.713032 9.051000 8.152400 48 H 2.675298 8.048724 6.475234 8.136730 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807584 0.000000 39 H 3.114191 4.662200 2.413476 0.000000 40 H 5.007811 6.207911 6.026122 4.947820 0.000000 41 H 4.500216 6.268650 4.752597 2.497633 4.296163 42 H 6.248654 7.041130 4.525504 5.267123 4.289648 43 H 6.833331 5.630712 6.634499 8.310797 9.344192 44 H 7.180122 8.307856 3.719392 4.592594 6.800060 45 H 7.953068 6.665724 7.481909 9.286307 11.196322 46 H 5.601859 5.076286 4.192817 5.928584 9.423356 47 H 9.703384 8.498853 8.809598 10.713114 13.283098 48 H 7.904878 7.330875 6.277377 7.993173 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055482 0.000000 43 H 10.456075 7.579700 0.000000 44 H 5.570295 4.163438 9.350213 0.000000 45 H 11.633141 9.333763 2.299870 10.316049 0.000000 46 H 8.415276 7.800386 4.763204 7.314291 4.292755 47 H 13.169177 11.201625 4.722874 11.469424 2.457479 48 H 10.449409 9.982965 6.317880 8.883968 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833011 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6420103694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5998393388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000038 -0.000001894 -0.000001176 2 9 0.000000049 -0.000001209 -0.000000517 3 9 -0.000000051 0.000000948 -0.000000233 4 8 -0.000000128 0.000000774 0.000000246 5 7 -0.000000180 -0.000000956 0.000001455 6 7 -0.000000122 -0.000000232 -0.000000622 7 7 -0.000000024 0.000000206 0.000002127 8 7 0.000000153 -0.000000440 0.000002711 9 7 -0.000000131 0.000001222 0.000000366 10 6 0.000000071 0.000000077 -0.000000018 11 6 0.000000006 -0.000000196 -0.000000847 12 6 0.000000194 -0.000000580 0.000000799 13 6 -0.000000067 0.000000361 -0.000000147 14 6 0.000000001 0.000000615 -0.000001734 15 6 0.000000249 -0.000000579 -0.000001114 16 6 0.000000110 -0.000000377 -0.000000149 17 6 -0.000000088 0.000001216 0.000000095 18 6 -0.000000041 -0.000000742 -0.000000956 19 6 0.000000084 -0.000000150 -0.000000266 20 6 -0.000000031 0.000001445 -0.000000005 21 6 0.000000286 -0.000000740 0.000002112 22 6 0.000000164 -0.000001769 -0.000000908 23 6 -0.000000143 0.000000750 -0.000000277 24 6 -0.000000007 -0.000000353 -0.000000570 25 6 -0.000000320 0.000000451 0.000002831 26 6 0.000000159 -0.000000852 -0.000000652 27 6 -0.000000058 0.000000529 -0.000000267 28 6 0.000000023 -0.000000507 -0.000000334 29 6 -0.000000167 0.000000917 0.000000087 30 6 -0.000000043 0.000000467 -0.000000100 31 6 0.000000052 0.000000836 0.000000106 32 1 0.000000078 -0.000000754 -0.000001332 33 1 0.000000038 -0.000000798 0.000000955 34 1 -0.000000003 -0.000001425 0.000000378 35 1 -0.000000088 0.000001180 -0.000001476 36 1 -0.000000038 0.000000916 -0.000001732 37 1 -0.000000014 0.000000404 -0.000002403 38 1 -0.000000062 0.000000974 0.000000915 39 1 -0.000000102 0.000001718 0.000000209 40 1 0.000000027 -0.000000719 -0.000000473 41 1 -0.000000172 0.000002148 0.000000104 42 1 0.000000086 -0.000001607 0.000001707 43 1 0.000000213 -0.000002287 -0.000000961 44 1 -0.000000043 0.000000801 0.000003318 45 1 0.000000118 -0.000001528 -0.000001011 46 1 -0.000000033 0.000000910 -0.000000002 47 1 0.000000075 -0.000000830 -0.000000590 48 1 -0.000000115 0.000001660 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000918 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 0.000000064 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= 2.86D-11 DEPred=-1.37D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.30665886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70434602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 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2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 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 0.000042 0.000004 NO Predicted change in Energy=-4.236378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716936 2.594878 2 9 0 -3.549016 -0.961805 1.776675 3 9 0 -6.994118 -0.947309 -1.385848 4 8 0 -0.814744 0.224904 -1.275993 5 7 0 -2.101868 2.015396 0.698680 6 7 0 1.550918 -1.060937 0.252287 7 7 0 -1.836178 2.723528 -0.423194 8 7 0 -3.642055 3.569131 0.631618 9 7 0 8.616212 1.014854 -1.665516 10 6 0 -1.510487 -0.227572 -0.142397 11 6 0 -0.881046 -1.589906 0.279209 12 6 0 -1.350798 0.812425 0.994230 13 6 0 -2.997669 -0.432029 -0.467447 14 6 0 -0.814514 -2.562948 -0.902298 15 6 0 0.484305 -1.420868 0.894324 16 6 0 -3.942821 -0.785132 0.493563 17 6 0 -3.470368 -0.263566 -1.768794 18 6 0 2.651567 -0.991003 1.079619 19 6 0 -5.287146 -0.963839 0.219000 20 6 0 -4.810637 -0.433429 -2.097502 21 6 0 -3.185501 2.525984 1.302955 22 6 0 2.407044 -1.309738 2.386683 23 6 0 -5.697946 -0.780496 -1.092134 24 6 0 3.945285 -0.575434 0.504097 25 6 0 -2.786434 3.642791 -0.416290 26 6 0 5.143775 -0.717329 1.213534 27 6 0 3.977990 -0.023405 -0.781869 28 6 0 6.346627 -0.308135 0.660837 29 6 0 5.176086 0.387205 -1.344902 30 6 0 6.366419 0.248020 -0.623213 31 6 0 7.610761 0.672049 -1.200486 32 1 0 -1.537725 -2.008217 1.047564 33 1 0 -0.294297 1.072296 1.085225 34 1 0 -1.710175 0.424345 1.946351 35 1 0 -0.148937 -2.172613 -1.672755 36 1 0 -1.807682 -2.710428 -1.333209 37 1 0 -0.435172 -3.531249 -0.567385 38 1 0 -0.997088 1.175188 -1.371462 39 1 0 -2.754320 0.001122 -2.537056 40 1 0 -5.985209 -1.234163 1.000790 41 1 0 -5.166145 -0.300301 -3.111879 42 1 0 -3.593439 2.113622 2.214433 43 1 0 3.090654 -1.315367 3.222496 44 1 0 -2.856887 4.391234 -1.192060 45 1 0 5.146220 -1.162872 2.202341 46 1 0 3.049886 0.079659 -1.331673 47 1 0 7.271321 -0.422462 1.214953 48 1 0 5.194696 0.816550 -2.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443041 0.000000 3 F 8.743272 4.676589 0.000000 4 O 4.605418 4.266533 6.290533 0.000000 5 N 5.066744 3.481384 6.087445 2.960048 0.000000 6 N 2.560455 5.323806 8.701381 3.096027 4.796451 7 N 5.960408 4.621138 6.403600 2.830851 1.353013 8 N 7.148906 4.674311 5.975343 4.776664 2.188782 9 N 9.351762 12.796430 15.735651 9.471995 11.021241 10 C 3.851089 2.894397 5.668721 1.404931 2.467397 11 C 2.836571 3.123296 6.368280 2.390937 3.829434 12 C 3.658220 2.931258 6.372480 2.405504 1.448653 13 C 5.009067 2.370808 4.132866 2.418774 2.855205 14 C 3.924378 4.149465 6.405593 2.812786 5.018132 15 C 1.746808 4.154150 7.832640 3.017676 4.305169 16 C 5.227574 1.353762 3.587325 3.733144 3.357698 17 C 6.243755 3.614425 3.609843 2.744776 3.626967 18 C 2.535819 6.239709 9.955887 4.363789 5.637259 19 C 6.533477 2.333978 2.342982 4.863177 4.387702 20 C 7.389966 4.108542 2.353320 4.132243 4.599218 21 C 5.931051 3.538534 5.813690 4.191233 1.341681 22 C 1.716823 5.997318 10.136330 5.113731 5.851167 23 C 7.488397 3.588989 1.339461 4.989017 4.894467 24 C 3.983695 7.611391 11.107687 5.144622 6.581665 25 C 7.093386 5.156833 6.301878 4.038391 2.088110 26 C 4.710920 8.714443 12.415238 6.526063 7.760941 27 C 4.967478 8.005158 11.027490 4.824532 6.581292 28 C 6.084590 9.979786 13.511956 7.437788 8.762266 29 C 6.286459 9.364373 12.243222 5.993425 7.732778 30 C 6.762839 10.273217 13.435564 7.210808 8.751166 31 C 8.194580 11.665058 14.695549 8.437700 9.987321 32 H 2.779035 2.381569 6.067886 3.302794 4.077921 33 H 3.339782 3.899854 7.421092 2.562087 2.075130 34 H 3.327046 2.309012 6.395705 3.350385 2.059502 35 H 4.385485 4.992510 6.959899 2.519683 5.193945 36 H 4.792721 3.970051 5.478182 3.099253 5.152526 37 H 3.834270 4.668264 7.096929 3.841209 5.928412 38 H 5.211184 4.581467 6.361570 0.972319 2.492384 39 H 6.448608 4.490773 4.494518 2.324288 3.866909 40 H 6.940289 2.571228 2.606956 5.834923 5.072598 41 H 8.342746 5.191402 2.596015 4.751948 5.410417 42 H 5.805426 3.106743 5.822022 4.844737 2.128835 43 H 2.454235 6.804456 11.093913 6.153127 6.665276 44 H 8.042173 6.160150 6.756795 4.640658 3.128827 45 H 4.446121 8.707970 12.661333 7.039732 8.055877 46 H 4.891285 7.368309 10.096516 3.867760 5.866002 47 H 6.788084 10.848323 14.510079 8.485774 9.698782 48 H 7.106962 9.826686 12.352699 6.131555 7.994493 6 7 8 9 10 6 N 0.000000 7 N 5.123561 0.000000 8 N 6.967667 2.255851 0.000000 9 N 7.609550 10.663742 12.730525 0.000000 10 C 3.197260 2.982266 4.422401 10.315694 0.000000 11 C 2.488972 4.473406 5.861998 10.038159 1.558814 12 C 3.532693 2.428374 3.602884 10.317777 1.548875 13 C 4.647923 3.362820 4.199101 11.764823 1.535959 14 C 3.030573 5.405568 6.924614 10.115422 2.552609 15 C 1.295926 4.929149 6.480428 8.866421 2.545180 16 C 5.505947 4.193934 4.366820 12.869766 2.575183 17 C 5.471187 3.661140 4.525596 12.154442 2.547076 18 C 1.378694 6.016315 7.784934 6.865582 4.404412 19 C 6.838834 5.090999 4.839875 14.169333 3.864693 20 C 6.810628 4.649418 4.983389 13.511640 3.841328 21 C 6.033537 2.199837 1.321850 12.262780 3.532249 22 C 2.313114 6.493657 7.967134 7.770316 4.786897 23 C 7.377815 5.257273 5.110505 14.437700 4.329266 24 C 2.456036 6.720739 8.646468 5.390158 5.504944 25 C 6.433092 1.322148 1.354853 11.768048 4.084454 26 C 3.735061 7.952240 9.793016 4.831895 6.808642 27 C 2.834895 6.440406 8.542209 4.834451 5.529375 28 C 4.871596 8.793430 10.714841 3.509022 7.898476 29 C 4.217817 7.448476 9.580757 3.511581 6.821600 30 C 5.066450 8.570341 10.619507 2.595380 7.905885 31 C 6.468036 9.698320 11.763314 1.159612 9.226377 32 H 3.327089 4.964032 5.975619 10.936279 2.141833 33 H 2.940968 2.716485 4.200883 9.325613 2.162366 34 H 3.963666 3.304067 3.917953 10.955755 2.197212 35 H 2.798413 5.327324 7.104902 9.326727 2.824712 36 H 4.063842 5.509702 6.830690 11.074553 2.769645 37 H 3.273967 6.411384 7.882709 10.188253 3.500172 38 H 3.758876 2.000161 4.091350 9.619132 1.934403 39 H 5.238653 3.566917 4.853788 11.448853 2.708102 40 H 7.575188 5.908089 5.357079 15.012287 4.726864 41 H 7.550836 5.240349 5.595456 13.920308 4.710303 42 H 6.355490 3.227542 2.150854 12.858339 3.921036 43 H 3.355244 7.340122 8.712079 7.736562 5.803128 44 H 7.158286 2.101010 2.148987 11.968965 4.924221 45 H 4.091368 8.411386 10.104098 5.634151 7.119292 46 H 2.461056 5.629299 7.798269 5.654204 4.722899 47 H 5.835871 9.773808 11.635071 3.488798 8.888225 48 H 4.850062 7.532908 9.720937 3.493037 7.133024 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525523 2.529298 0.000000 14 C 1.532056 3.908652 3.081571 0.000000 15 C 1.507025 2.892262 3.867346 2.493818 0.000000 16 C 3.173023 3.085683 1.393390 3.859452 4.490458 17 C 3.557820 3.644809 1.394750 3.618223 4.906219 18 C 3.671335 4.390737 5.883853 4.291005 2.217238 19 C 4.450764 4.387588 2.448620 4.880461 5.828772 20 C 4.735808 4.804315 2.438019 4.683200 6.161369 21 C 4.826916 2.529374 3.452455 6.031745 5.404822 22 C 3.915543 4.534741 6.174735 4.771411 2.436475 23 C 5.073288 5.078190 2.793414 5.202027 6.525054 24 C 4.936922 5.496806 7.012066 5.346385 3.584050 25 C 5.612070 3.472980 4.080611 6.529614 6.168961 26 C 6.158963 6.675906 8.318065 6.586673 4.723084 27 C 5.214407 5.678831 6.994687 5.425115 4.119267 28 C 7.350363 7.785702 9.412983 7.668736 5.971558 29 C 6.575375 6.946407 8.261437 6.692278 5.504187 30 C 7.531141 7.905069 9.390041 7.716555 6.299791 31 C 8.911606 9.227460 10.690889 9.029915 7.717182 32 H 1.093884 2.827332 2.628890 2.152376 2.111177 33 H 2.842755 1.091791 3.461502 4.175628 2.618880 34 H 2.742996 1.089170 2.866607 4.223853 3.054066 35 H 2.164646 4.179441 3.549320 1.090393 2.748819 36 H 2.171201 4.246905 2.712326 1.092620 3.446458 37 H 2.164334 4.705796 4.022629 1.092554 2.726856 38 H 3.222409 2.419340 2.720793 3.771884 3.750708 39 H 3.737896 3.885624 2.128408 3.606901 4.927993 40 H 5.167177 5.066195 3.424111 5.667760 6.473084 41 H 5.614680 5.714470 3.422377 5.379453 7.016618 42 H 4.981795 2.865563 3.745365 6.269509 5.555475 43 H 4.951031 5.405475 7.173816 5.815558 3.496365 44 H 6.468586 4.456012 4.879421 7.253682 7.021189 45 H 6.341035 6.897287 8.601443 6.865081 4.848806 46 H 4.564495 5.031182 6.130386 4.701204 3.713334 47 H 8.288525 8.712899 10.405898 8.628161 6.867547 48 H 7.040384 7.345882 8.495941 7.042669 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623579 6.791223 0.000000 19 C 1.383666 2.782515 7.985272 0.000000 20 C 2.755071 1.390403 8.129543 2.423753 0.000000 21 C 3.491724 4.159132 6.818390 4.215535 4.791899 22 C 6.646797 7.273682 1.367406 8.001191 8.542292 23 C 2.365359 2.384783 8.629902 1.386162 1.385113 24 C 7.890900 7.762423 1.475679 9.244994 9.135351 25 C 4.666001 4.190066 7.299427 5.279980 4.851745 26 C 9.115327 9.127083 2.510763 10.481125 10.494469 27 C 8.058920 7.517296 2.482092 9.366371 8.896008 28 C 10.301857 10.113283 3.780893 11.660611 11.493854 29 C 9.375969 8.681265 3.761776 10.665381 10.048606 30 C 10.420893 9.916474 4.270238 11.746638 11.294444 31 C 11.767686 11.135070 5.705981 13.078497 12.502713 32 H 2.754513 3.835465 4.311140 3.979372 4.804513 33 H 4.136644 4.474078 3.596575 5.461202 5.726629 34 H 2.925429 4.168190 4.666822 4.207793 5.167339 35 H 4.583841 3.832179 4.100559 5.607234 4.993658 36 H 3.406271 2.990216 5.353790 4.191252 3.845335 37 H 4.579342 4.618826 4.323590 5.545417 5.575163 38 H 3.999815 2.888772 4.900292 5.050704 4.202135 39 H 3.348938 1.083057 6.579382 3.865515 2.147203 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897323 3.398483 1.083084 42 H 3.389135 4.640287 7.065876 4.039946 5.153817 43 H 7.562935 8.310612 2.211319 8.906856 9.566116 44 H 5.551157 4.730343 8.029450 6.047649 5.283402 45 H 9.255986 9.530176 2.741046 10.622070 10.870130 46 H 7.278551 6.543898 2.668202 8.543980 7.914391 47 H 11.243172 11.149525 4.656574 12.609525 12.527817 48 H 9.699993 8.750800 4.629251 10.935645 10.086031 21 22 23 24 25 21 C 0.000000 22 C 6.867591 0.000000 23 C 4.793917 8.835901 0.000000 24 C 7.816974 2.539589 9.776600 0.000000 25 C 2.088615 7.704311 5.338458 7.997285 0.000000 26 C 8.938899 3.035938 11.084359 1.399934 9.195389 27 C 7.884255 3.763276 9.710468 1.399827 7.702730 28 C 9.965241 4.416114 12.180632 2.421252 10.009137 29 C 9.027827 4.946912 10.939470 2.420815 8.652334 30 C 10.006919 5.211787 12.117204 2.794780 9.764322 31 C 11.236706 6.623739 13.388178 4.230547 10.841675 32 H 4.831084 4.224017 4.836636 5.693121 5.969592 33 H 3.243405 3.829508 6.113358 4.585497 3.882362 34 H 2.647156 4.489146 5.156196 5.921476 4.135069 35 H 6.336591 4.874076 5.750358 4.904315 6.507996 36 H 6.022272 5.793397 4.349358 6.405507 6.493233 37 H 6.910323 4.662598 5.961443 5.391968 7.551033 38 H 3.710298 5.646824 5.099097 5.568612 3.194241 39 H 4.615900 7.252671 3.371003 7.380090 4.214313 40 H 4.697700 8.506253 2.160709 9.964705 6.002080 41 H 5.603713 9.413095 2.143075 9.806586 5.336403 42 H 1.080393 6.910489 4.872192 8.184658 3.148066 43 H 7.604652 1.079786 9.805183 2.944077 8.506718 44 H 3.132449 8.545025 5.901558 8.591524 1.080254 45 H 9.156098 2.749297 11.340005 2.161333 9.637355 46 H 7.197626 4.021174 8.793283 2.144979 6.899019 47 H 10.864908 5.081476 13.177737 3.404591 10.970217 48 H 9.296370 5.885201 11.079616 3.404221 8.682599 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722354 2.454245 2.455531 1.435769 32 H 6.807083 6.140800 8.074828 7.519123 8.387944 33 H 5.726417 4.789472 6.796144 6.024945 6.925557 34 H 6.986922 6.324467 8.191528 7.632452 8.477330 35 H 6.201718 4.737541 7.149425 5.917434 7.029286 36 H 7.666883 6.402973 8.731552 7.639927 8.721951 37 H 6.497266 5.641540 7.608534 6.888036 7.781236 38 H 6.926328 5.151275 7.762772 6.223319 7.459272 39 H 8.772856 6.957390 9.651394 8.028801 9.322641 40 H 11.143010 10.193583 12.371228 11.519793 12.545795 41 H 11.188278 9.440382 12.115171 10.514591 11.810764 42 H 9.238776 8.418506 10.348115 9.620497 10.522902 43 H 2.934090 4.300171 4.263564 5.301783 5.288128 44 H 9.792594 8.146952 10.498666 8.976874 10.127151 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238605 3.322212 0.000000 34 H 9.840924 2.599022 1.779350 0.000000 35 H 8.278167 3.058741 4.261105 4.720126 0.000000 36 H 10.008288 2.496809 4.737948 4.537822 1.776506 37 H 9.099756 2.478571 4.893219 4.857081 1.774729 38 H 8.624236 4.034606 2.557306 3.475650 3.466685 39 H 10.472415 4.285679 4.507776 4.622802 3.501451 40 H 13.904304 4.514583 6.141121 4.681950 6.487727 41 H 12.955625 5.777835 6.575303 6.168836 5.545179 42 H 11.801436 4.751536 3.639204 2.544053 6.733991 43 H 6.629024 5.160645 4.661197 5.263373 5.932394 44 H 11.108739 6.907176 4.771608 5.186596 7.116752 45 H 4.584771 6.835440 5.986915 7.042367 6.638872 46 H 4.601055 5.573704 4.243853 5.789856 3.927026 47 H 2.673484 8.952203 7.712958 9.050928 8.152430 48 H 2.675298 8.048714 6.475187 8.136686 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969450 4.807581 0.000000 39 H 3.114141 4.662155 2.413484 0.000000 40 H 5.007858 6.207954 6.026102 4.947821 0.000000 41 H 4.500184 6.268619 4.752595 2.497634 4.296163 42 H 6.248692 7.041146 4.525522 5.267203 4.289658 43 H 6.833325 5.630700 6.634526 8.310794 9.344189 44 H 7.180136 8.307868 3.719408 4.592671 6.800006 45 H 7.953099 6.665773 7.481899 9.286296 11.196317 46 H 5.601835 5.076261 4.192823 5.928569 9.423347 47 H 9.703413 8.498902 8.809575 10.713099 13.283085 48 H 7.904866 7.330871 6.277362 7.993155 11.847277 41 42 43 44 45 41 H 0.000000 42 H 6.055579 0.000000 43 H 10.456070 7.579660 0.000000 44 H 5.570357 4.163439 9.350232 0.000000 45 H 11.633135 9.333659 2.299853 10.315996 0.000000 46 H 8.415265 7.800362 4.763214 7.314311 4.292756 47 H 13.169168 11.201504 4.722869 11.469350 2.457478 48 H 10.449395 9.982909 6.317890 8.883952 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832994 0.0629036 0.0598305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6426503747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6004793798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 0.000004 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000219 -0.000001734 -0.000001330 2 9 0.000000169 -0.000001403 -0.000000378 3 9 -0.000000324 0.000000917 -0.000000313 4 8 -0.000000021 0.000000987 0.000000115 5 7 -0.000000093 -0.000000047 0.000001915 6 7 0.000000189 -0.000000097 -0.000000800 7 7 -0.000000026 0.000000305 0.000001818 8 7 0.000000138 -0.000000490 0.000002704 9 7 -0.000000257 0.000001069 0.000000397 10 6 -0.000000099 0.000000022 0.000000119 11 6 0.000000102 -0.000000052 -0.000001259 12 6 0.000000035 -0.000000902 0.000000619 13 6 0.000000008 0.000000218 -0.000000038 14 6 -0.000000131 0.000000712 -0.000001573 15 6 -0.000000187 -0.000000833 -0.000000637 16 6 0.000000049 -0.000000422 -0.000000405 17 6 0.000000073 0.000001259 0.000000134 18 6 0.000000218 -0.000000816 -0.000000584 19 6 -0.000000248 -0.000000234 -0.000000584 20 6 -0.000000384 0.000001432 -0.000000002 21 6 -0.000000024 -0.000001163 0.000001922 22 6 0.000000107 -0.000001588 -0.000001101 23 6 0.000000440 0.000000744 0.000000069 24 6 0.000000066 -0.000000382 -0.000000563 25 6 0.000000099 0.000000183 0.000002860 26 6 -0.000000117 -0.000000811 -0.000000875 27 6 -0.000000045 0.000000487 0.000000189 28 6 -0.000000043 -0.000000439 -0.000000644 29 6 0.000000009 0.000000984 0.000000049 30 6 -0.000000247 0.000000315 0.000000094 31 6 0.000000399 0.000001039 -0.000000011 32 1 0.000000036 -0.000000868 -0.000001165 33 1 0.000000103 -0.000000766 0.000000795 34 1 0.000000130 -0.000001303 0.000000495 35 1 -0.000000098 0.000001138 -0.000001429 36 1 -0.000000148 0.000000908 -0.000001800 37 1 0.000000002 0.000000332 -0.000002423 38 1 -0.000000011 0.000000930 0.000000977 39 1 -0.000000163 0.000001869 0.000000206 40 1 0.000000137 -0.000000768 -0.000000527 41 1 -0.000000120 0.000002210 0.000000152 42 1 0.000000078 -0.000001582 0.000001802 43 1 0.000000102 -0.000002297 -0.000001057 44 1 -0.000000113 0.000000810 0.000003312 45 1 0.000000133 -0.000001615 -0.000000948 46 1 -0.000000121 0.000000984 -0.000000101 47 1 0.000000087 -0.000000899 -0.000000601 48 1 -0.000000108 0.000001659 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000000927 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 0.000000108 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= 3.87D-11 DEPred=-4.24D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.35108735D-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: 0.39452 0.60548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 -0.00000 0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 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3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 -0.00000 -0.00000 -0.00000 -3.12981 D102 0.02598 -0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00997 -0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13166 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13486 0.00000 -0.00000 0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 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 0.000028 0.000004 NO Predicted change in Energy=-6.164749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716893 2.594890 2 9 0 -3.549013 -0.961860 1.776666 3 9 0 -6.994113 -0.947336 -1.385860 4 8 0 -0.814746 0.224919 -1.275979 5 7 0 -2.101890 2.015402 0.698684 6 7 0 1.550924 -1.060925 0.252291 7 7 0 -1.836188 2.723536 -0.423187 8 7 0 -3.642086 3.569127 0.631598 9 7 0 8.616233 1.014794 -1.665537 10 6 0 -1.510491 -0.227563 -0.142387 11 6 0 -0.881041 -1.589892 0.279218 12 6 0 -1.350818 0.812433 0.994242 13 6 0 -2.997670 -0.432031 -0.467444 14 6 0 -0.814506 -2.562934 -0.902289 15 6 0 0.484310 -1.420846 0.894331 16 6 0 -3.942819 -0.785165 0.493557 17 6 0 -3.470371 -0.263543 -1.768787 18 6 0 2.651573 -0.990983 1.079622 19 6 0 -5.287142 -0.963883 0.218989 20 6 0 -4.810637 -0.433413 -2.097500 21 6 0 -3.185536 2.525983 1.302941 22 6 0 2.407049 -1.309700 2.386690 23 6 0 -5.697943 -0.780514 -1.092141 24 6 0 3.945293 -0.575429 0.504096 25 6 0 -2.786449 3.642792 -0.416298 26 6 0 5.143785 -0.717352 1.213523 27 6 0 3.977998 -0.023386 -0.781864 28 6 0 6.346641 -0.308174 0.660822 29 6 0 5.176098 0.387209 -1.344901 30 6 0 6.366433 0.247994 -0.623223 31 6 0 7.610780 0.672005 -1.200501 32 1 0 -1.537715 -2.008209 1.047574 33 1 0 -0.294320 1.072310 1.085248 34 1 0 -1.710204 0.424353 1.946359 35 1 0 -0.148934 -2.172595 -1.672748 36 1 0 -1.807675 -2.710420 -1.333197 37 1 0 -0.435157 -3.531233 -0.567378 38 1 0 -0.997087 1.175204 -1.371443 39 1 0 -2.754326 0.001169 -2.537044 40 1 0 -5.985202 -1.234233 1.000772 41 1 0 -5.166146 -0.300265 -3.111875 42 1 0 -3.593484 2.113619 2.214414 43 1 0 3.090657 -1.315319 3.222504 44 1 0 -2.856897 4.391235 -1.192068 45 1 0 5.146229 -1.162908 2.202325 46 1 0 3.049893 0.079699 -1.331661 47 1 0 7.271337 -0.422523 1.214930 48 1 0 5.194708 0.816563 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443029 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605406 4.266533 6.290535 0.000000 5 N 5.066734 3.481423 6.087445 2.960045 0.000000 6 N 2.560455 5.323804 8.701385 3.096030 4.796468 7 N 5.960390 4.621176 6.403611 2.830845 1.353013 8 N 7.148901 4.674364 5.975337 4.776654 2.188781 9 N 9.351762 12.796451 15.735663 9.472013 11.021294 10 C 3.851081 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123276 6.368282 2.390936 3.829435 12 C 3.658210 2.931274 6.372476 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418774 2.855207 14 C 3.924385 4.149430 6.405587 2.812787 5.018131 15 C 1.746808 4.154140 7.832643 3.017671 4.305173 16 C 5.227568 1.353762 3.587325 3.733145 3.357719 17 C 6.243757 3.614425 3.609843 2.744777 3.626948 18 C 2.535818 6.239711 9.955891 4.363788 5.637276 19 C 6.533475 2.333978 2.342982 4.863179 4.387719 20 C 7.389970 4.108542 2.353320 4.132244 4.599202 21 C 5.931050 3.538584 5.813678 4.191225 1.341681 22 C 1.716823 5.997316 10.136335 5.113723 5.851171 23 C 7.488398 3.588989 1.339461 4.989019 4.894466 24 C 3.983695 7.611398 11.107693 5.144628 6.581693 25 C 7.093372 5.156880 6.301885 4.038381 2.088110 26 C 4.710919 8.714451 12.415243 6.526070 7.760980 27 C 4.967477 8.005168 11.027498 4.824541 6.581316 28 C 6.084589 9.979799 13.511963 7.437799 8.762312 29 C 6.286458 9.364387 12.243232 5.993438 7.732811 30 C 6.762838 10.273232 13.435573 7.210822 8.751209 31 C 8.194579 11.665077 14.695561 8.437717 9.987370 32 H 2.779034 2.381542 6.067893 3.302794 4.077925 33 H 3.339760 3.899863 7.421090 2.562091 2.075130 34 H 3.327048 2.309026 6.395695 3.350386 2.059502 35 H 4.385492 4.992482 6.959888 2.519684 5.193943 36 H 4.792726 3.970009 5.478173 3.099258 5.152523 37 H 3.834283 4.668225 7.096925 3.841209 5.928413 38 H 5.211165 4.581481 6.361580 0.972319 2.492378 39 H 6.448614 4.490774 4.494517 2.324289 3.866877 40 H 6.940285 2.571228 2.606957 5.834924 5.072623 41 H 8.342752 5.191402 2.596015 4.751948 5.410392 42 H 5.805434 3.106794 5.822001 4.844731 2.128836 43 H 2.454235 6.804455 11.093918 6.153118 6.665277 44 H 8.042157 6.160197 6.756808 4.640647 3.128827 45 H 4.446120 8.707976 12.661337 7.039736 8.055918 46 H 4.891284 7.368318 10.096524 3.867767 5.866013 47 H 6.788083 10.848337 14.510086 8.485785 9.698834 48 H 7.106961 9.826701 12.352711 6.131570 7.994522 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967683 2.255851 0.000000 9 N 7.609551 10.663787 12.730587 0.000000 10 C 3.197268 2.982266 4.422398 10.315715 0.000000 11 C 2.488973 4.473404 5.861998 10.038161 1.558814 12 C 3.532714 2.428374 3.602884 10.317824 1.548875 13 C 4.647928 3.362826 4.199098 11.764841 1.535959 14 C 3.030568 5.405565 6.924607 10.115410 2.552607 15 C 1.295926 4.929145 6.480432 8.866422 2.545180 16 C 5.505948 4.193960 4.366847 12.869784 2.575183 17 C 5.471195 3.661125 4.525560 12.154456 2.547077 18 C 1.378694 6.016318 7.784952 6.865582 4.404418 19 C 6.838836 5.091024 4.839899 14.169349 3.864693 20 C 6.810635 4.649409 4.983354 13.511652 3.841328 21 C 6.033558 2.199837 1.321850 12.262843 3.532247 22 C 2.313114 6.493648 7.967141 7.770315 4.786896 23 C 7.377818 5.257282 5.110499 14.437713 4.329266 24 C 2.456036 6.720755 8.646497 5.390158 5.504955 25 C 6.433100 1.322148 1.354853 11.768099 4.084452 26 C 3.735059 7.952268 9.793062 4.831895 6.808655 27 C 2.834899 6.440418 8.542231 4.834452 5.529388 28 C 4.871595 8.793465 10.714895 3.509023 7.898492 29 C 4.217820 7.448499 9.580789 3.511581 6.821617 30 C 5.066451 8.570374 10.619555 2.595381 7.905903 31 C 6.468037 9.698360 11.763370 1.159612 9.226397 32 H 3.327088 4.964034 5.975624 10.936279 2.141834 33 H 2.940992 2.716483 4.200884 9.325668 2.162367 34 H 3.963694 3.304068 3.917954 10.955808 2.197213 35 H 2.798410 5.327319 7.104892 9.326717 2.824711 36 H 4.063839 5.509701 6.830680 11.074544 2.769643 37 H 3.273958 6.411382 7.882705 10.188228 3.500171 38 H 3.758876 2.000153 4.091339 9.619155 1.934404 39 H 5.238665 3.566882 4.853733 11.448868 2.708103 40 H 7.575187 5.908123 5.357121 15.012303 4.726863 41 H 7.550844 5.240328 5.595403 13.920318 4.710303 42 H 6.355517 3.227542 2.150854 12.858407 3.921034 43 H 3.355244 7.340110 8.712085 7.736560 5.803126 44 H 7.158289 2.101011 2.148986 11.969012 4.924219 45 H 4.091363 8.411415 10.104149 5.634152 7.119303 46 H 2.461063 5.629297 7.798274 5.654204 4.722910 47 H 5.835868 9.773849 11.635134 3.488799 8.888241 48 H 4.850067 7.532927 9.720964 3.493037 7.133042 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908652 3.081565 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859429 4.490455 17 C 3.557830 3.644799 1.394750 3.618236 4.906226 18 C 3.671335 4.390756 5.883858 4.291003 2.217238 19 C 4.450758 4.387592 2.448620 4.880441 5.828770 20 C 4.735817 4.804305 2.438019 4.683210 6.161375 21 C 4.826918 2.529375 3.452449 6.031741 5.404830 22 C 3.915543 4.534747 6.174736 4.771414 2.436475 23 C 5.073289 5.078186 2.793414 5.202021 6.525056 24 C 4.936922 5.496835 7.012074 5.346380 3.584050 25 C 5.612068 3.472980 4.080614 6.529608 6.168959 26 C 6.158960 6.675942 8.318074 6.586658 4.723081 27 C 5.214412 5.678858 6.994697 5.425117 4.119269 28 C 7.350361 7.785744 9.412995 7.668721 5.971557 29 C 6.575380 6.946441 8.261451 6.692278 5.504189 30 C 7.531143 7.905109 9.390055 7.716546 6.299791 31 C 8.911608 9.227505 10.690906 9.029906 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618882 34 H 2.743001 1.089171 2.866602 4.223856 3.054082 35 H 2.164646 4.179444 3.549312 1.090393 2.748821 36 H 2.171201 4.246903 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419338 2.720800 3.771885 3.750700 39 H 3.737914 3.885609 2.128408 3.606931 4.928004 40 H 5.167165 5.066202 3.424111 5.667732 6.473078 41 H 5.614693 5.714457 3.422377 5.379471 7.016626 42 H 4.981800 2.865564 3.745356 6.269506 5.555490 43 H 4.951031 5.405477 7.173816 5.815562 3.496365 44 H 6.468584 4.456012 4.879425 7.253675 7.021183 45 H 6.341028 6.897323 8.601450 6.865061 4.848801 46 H 4.564505 5.031201 6.130396 4.701217 3.713339 47 H 8.288521 8.712944 10.405911 8.628142 6.867545 48 H 7.040392 7.345914 8.495956 7.042673 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791230 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491745 4.159099 6.818413 4.215550 4.791867 22 C 6.646797 7.273685 1.367406 8.001193 8.542296 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890907 7.762431 1.475678 9.245000 9.135359 25 C 4.666030 4.190040 7.299434 5.280010 4.851724 26 C 9.115335 9.127092 2.510762 10.481132 10.494476 27 C 8.058930 7.517306 2.482092 9.366379 8.896017 28 C 10.301868 10.113294 3.780893 11.660621 11.493863 29 C 9.375982 8.681277 3.761776 10.665392 10.048617 30 C 10.420907 9.916486 4.270238 11.746650 11.294455 31 C 11.767702 11.135084 5.705981 13.078511 12.502726 32 H 2.754505 3.835480 4.311138 3.979368 4.804528 33 H 4.136648 4.474072 3.596595 5.461205 5.726623 34 H 2.925430 4.168178 4.666852 4.207789 5.167325 35 H 4.583820 3.832185 4.100559 5.607213 4.993661 36 H 3.406241 2.990234 5.353788 4.191225 3.845348 37 H 4.579320 4.618842 4.323585 5.545396 5.575176 38 H 3.999827 2.888773 4.900287 5.050717 4.202139 39 H 3.348938 1.083057 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398482 1.083084 42 H 3.389149 4.640254 7.065907 4.039952 5.153779 43 H 7.562936 8.310614 2.211319 8.906858 9.566120 44 H 5.551187 4.730319 8.029452 6.047682 5.283383 45 H 9.255991 9.530183 2.741045 10.622074 10.870135 46 H 7.278560 6.543908 2.668203 8.543988 7.914400 47 H 11.243184 11.149535 4.656573 12.609535 12.527826 48 H 9.700007 8.750813 4.629251 10.935659 10.086043 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793906 8.835904 0.000000 24 C 7.817009 2.539589 9.776606 0.000000 25 C 2.088616 7.704307 5.338464 7.997304 0.000000 26 C 8.938949 3.035939 11.084365 1.399933 9.195423 27 C 7.884283 3.763273 9.710476 1.399827 7.702743 28 C 9.965298 4.416114 12.180640 2.421252 10.009179 29 C 9.027865 4.946909 10.939481 2.420815 8.652357 30 C 10.006970 5.211786 12.117215 2.794780 9.764360 31 C 11.236765 6.623739 13.388191 4.230548 10.841721 32 H 4.831089 4.224016 4.836643 5.693119 5.969596 33 H 3.243407 3.829506 6.113356 4.585531 3.882361 34 H 2.647157 4.489165 5.156186 5.921514 4.135070 35 H 6.336585 4.874081 5.750348 4.904312 6.507986 36 H 6.022262 5.793399 4.349348 6.405503 6.493228 37 H 6.910322 4.662602 5.961439 5.391955 7.551029 38 H 3.710289 5.646810 5.099107 5.568616 3.194231 39 H 4.615854 7.252677 3.371002 7.380101 4.214263 40 H 4.697729 8.506253 2.160709 9.964710 6.002123 41 H 5.603668 9.413100 2.143075 9.806594 5.336365 42 H 1.080393 6.910513 4.872172 8.184701 3.148067 43 H 7.604664 1.079786 9.805186 2.944075 8.506711 44 H 3.132450 8.545016 5.901569 8.591537 1.080254 45 H 9.156152 2.749300 11.340009 2.161333 9.637392 46 H 7.197639 4.021170 8.793291 2.144979 6.899016 47 H 10.864973 5.081477 13.177745 3.404591 10.970267 48 H 9.296403 5.885198 11.079628 3.404221 8.682618 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807077 6.140803 8.074823 7.519126 8.387943 33 H 5.726459 4.789505 6.796193 6.024986 6.925605 34 H 6.986967 6.324501 8.191578 7.632492 8.477377 35 H 6.201707 4.737546 7.149413 5.917435 7.029279 36 H 7.666870 6.402978 8.731539 7.639930 8.721945 37 H 6.497241 5.641536 7.608507 6.888027 7.781215 38 H 6.926336 5.151281 7.762787 6.223331 7.459288 39 H 8.772866 6.957402 9.651406 8.028814 9.322654 40 H 11.143015 10.193591 12.371237 11.519804 12.545806 41 H 11.188285 9.440391 12.115179 10.514601 11.810773 42 H 9.238834 8.418540 10.348180 9.620540 10.522961 43 H 2.934093 4.300166 4.263565 5.301779 5.288125 44 H 9.792622 8.146959 10.498703 8.976892 10.127184 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238658 3.322205 0.000000 34 H 9.840975 2.599024 1.779351 0.000000 35 H 8.278159 3.058740 4.261113 4.720131 0.000000 36 H 10.008281 2.496808 4.737949 4.537818 1.776506 37 H 9.099734 2.478570 4.893222 4.857086 1.774729 38 H 8.624256 4.034606 2.557304 3.475648 3.466686 39 H 10.472429 4.285701 4.507768 4.622789 3.501475 40 H 13.904318 4.514573 6.141125 4.681950 6.487701 41 H 12.955635 5.777854 6.575294 6.168820 5.545189 42 H 11.801501 4.751544 3.639207 2.544055 6.733988 43 H 6.629022 5.160644 4.661191 5.263390 5.932399 44 H 11.108780 6.907179 4.771607 5.186597 7.116740 45 H 4.584772 6.835430 5.986955 7.042414 6.638856 46 H 4.601056 5.573712 4.243876 5.789881 3.927042 47 H 2.673484 8.952196 7.713009 9.050982 8.152414 48 H 2.675298 8.048720 6.475226 8.136723 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807582 0.000000 39 H 3.114179 4.662188 2.413477 0.000000 40 H 5.007821 6.207923 6.026117 4.947820 0.000000 41 H 4.500208 6.268642 4.752596 2.497633 4.296163 42 H 6.248681 7.041147 4.525514 5.267161 4.289680 43 H 6.833328 5.630706 6.634509 8.310798 9.344190 44 H 7.180131 8.307862 3.719398 4.592620 6.800054 45 H 7.953080 6.665740 7.481906 9.286305 11.196320 46 H 5.601851 5.076271 4.192823 5.928581 9.423354 47 H 9.703395 8.498868 8.809591 10.713111 13.283093 48 H 7.904874 7.330867 6.277376 7.993169 11.847290 41 42 43 44 45 41 H 0.000000 42 H 6.055531 0.000000 43 H 10.456074 7.579684 0.000000 44 H 5.570320 4.163439 9.350220 0.000000 45 H 11.633140 9.333722 2.299863 10.316028 0.000000 46 H 8.415274 7.800381 4.763208 7.314301 4.292756 47 H 13.169175 11.201577 4.722872 11.469396 2.457479 48 H 10.449406 9.982946 6.317884 8.883965 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416259565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994549855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000003 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3061 376. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000089 -0.000001887 -0.000001221 2 9 0.000000068 -0.000001239 -0.000000478 3 9 -0.000000032 0.000000942 -0.000000213 4 8 -0.000000045 0.000000896 0.000000271 5 7 0.000000045 -0.000000527 0.000001636 6 7 -0.000000001 -0.000000141 -0.000000725 7 7 -0.000000036 0.000000235 0.000001915 8 7 0.000000127 -0.000000414 0.000002897 9 7 0.000000009 0.000001264 0.000000326 10 6 0.000000053 0.000000068 -0.000000081 11 6 -0.000000019 -0.000000173 -0.000000951 12 6 0.000000057 -0.000000720 0.000000673 13 6 -0.000000044 0.000000359 -0.000000204 14 6 -0.000000016 0.000000556 -0.000001774 15 6 0.000000153 -0.000000643 -0.000000930 16 6 0.000000017 -0.000000372 -0.000000071 17 6 -0.000000104 0.000001177 0.000000019 18 6 -0.000000133 -0.000000738 -0.000000879 19 6 0.000000059 -0.000000140 -0.000000263 20 6 -0.000000080 0.000001425 0.000000023 21 6 -0.000000001 -0.000000914 0.000001982 22 6 0.000000182 -0.000001783 -0.000000862 23 6 -0.000000125 0.000000782 -0.000000355 24 6 0.000000067 -0.000000354 -0.000000530 25 6 -0.000000119 0.000000210 0.000002837 26 6 0.000000264 -0.000000827 -0.000000650 27 6 -0.000000009 0.000000578 -0.000000359 28 6 -0.000000001 -0.000000342 -0.000000653 29 6 0.000000206 0.000000885 0.000000239 30 6 0.000000180 0.000000562 -0.000000215 31 6 -0.000000649 0.000000604 0.000000400 32 1 0.000000066 -0.000000758 -0.000001262 33 1 0.000000071 -0.000000785 0.000000853 34 1 0.000000079 -0.000001431 0.000000468 35 1 -0.000000084 0.000001162 -0.000001439 36 1 -0.000000040 0.000000926 -0.000001735 37 1 -0.000000033 0.000000397 -0.000002396 38 1 -0.000000104 0.000000915 0.000000981 39 1 -0.000000110 0.000001705 0.000000232 40 1 0.000000022 -0.000000702 -0.000000475 41 1 -0.000000152 0.000002123 0.000000123 42 1 0.000000132 -0.000001526 0.000001749 43 1 0.000000187 -0.000002294 -0.000001013 44 1 -0.000000060 0.000000812 0.000003309 45 1 0.000000091 -0.000001536 -0.000000996 46 1 -0.000000066 0.000000874 -0.000000028 47 1 -0.000000005 -0.000000816 -0.000000579 48 1 -0.000000158 0.000001601 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000101 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -4.73D-11 DEPred=-6.16D-11 R= 7.67D-01 Trust test= 7.67D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.06918028D-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: 0.49372 0.50628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44894 -0.00000 -0.00000 0.00000 0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A45 2.00316 0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 -0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 0.00000 -0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 0.00000 2.12276 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 0.00000 -0.00000 0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 0.00000 2.10141 A75 2.08937 0.00000 -0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 0.00000 -0.00001 0.00000 -0.00000 -2.83086 D6 -0.74550 -0.00000 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0.00000 1.05861 D62 -1.03110 0.00000 0.00000 0.00000 0.00000 -1.03110 D63 1.92895 -0.00000 0.00001 -0.00000 0.00001 1.92895 D64 -1.21812 0.00000 0.00001 -0.00000 0.00001 -1.21812 D65 -2.17667 -0.00000 0.00001 0.00000 0.00001 -2.17666 D66 0.95945 0.00000 0.00001 0.00000 0.00001 0.95946 D67 -0.10594 0.00000 0.00001 -0.00000 0.00001 -0.10594 D68 3.03017 0.00000 0.00001 -0.00000 0.00001 3.03018 D69 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D70 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13336 D71 -3.13979 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00477 -0.00000 -0.00000 0.00000 -0.00000 -0.00477 D73 -3.13549 0.00000 -0.00000 -0.00000 -0.00000 -3.13549 D74 0.01409 0.00000 -0.00000 -0.00000 -0.00000 0.01409 D75 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 -0.00000 0.00000 -3.13088 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13825 D78 -0.00157 -0.00000 0.00000 -0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.366805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716914 2.594882 2 9 0 -3.549011 -0.961843 1.776669 3 9 0 -6.994117 -0.947327 -1.385849 4 8 0 -0.814747 0.224912 -1.275989 5 7 0 -2.101879 2.015401 0.698680 6 7 0 1.550921 -1.060929 0.252288 7 7 0 -1.836187 2.723531 -0.423195 8 7 0 -3.642067 3.569134 0.631610 9 7 0 8.616227 1.014818 -1.665523 10 6 0 -1.510490 -0.227567 -0.142394 11 6 0 -0.881043 -1.589898 0.279211 12 6 0 -1.350808 0.812430 0.994234 13 6 0 -2.997670 -0.432030 -0.467446 14 6 0 -0.814510 -2.562939 -0.902297 15 6 0 0.484308 -1.420856 0.894325 16 6 0 -3.942819 -0.785154 0.493561 17 6 0 -3.470373 -0.263551 -1.768789 18 6 0 2.651570 -0.990991 1.079620 19 6 0 -5.287143 -0.963868 0.218996 20 6 0 -4.810641 -0.433419 -2.097498 21 6 0 -3.185515 2.525989 1.302950 22 6 0 2.407045 -1.309719 2.386686 23 6 0 -5.697946 -0.780508 -1.092134 24 6 0 3.945289 -0.575430 0.504097 25 6 0 -2.786443 3.642792 -0.416296 26 6 0 5.143780 -0.717337 1.213531 27 6 0 3.977996 -0.023397 -0.781867 28 6 0 6.346634 -0.308152 0.660833 29 6 0 5.176096 0.387204 -1.344902 30 6 0 6.366428 0.248006 -0.623216 31 6 0 7.610773 0.672023 -1.200490 32 1 0 -1.537719 -2.008214 1.047567 33 1 0 -0.294309 1.072303 1.085233 34 1 0 -1.710189 0.424351 1.946354 35 1 0 -0.148936 -2.172602 -1.672754 36 1 0 -1.807679 -2.710422 -1.333206 37 1 0 -0.435165 -3.531240 -0.567386 38 1 0 -0.997090 1.175197 -1.371455 39 1 0 -2.754329 0.001153 -2.537049 40 1 0 -5.985203 -1.234210 1.000783 41 1 0 -5.166151 -0.300277 -3.111873 42 1 0 -3.593455 2.113628 2.214429 43 1 0 3.090654 -1.315344 3.222500 44 1 0 -2.856895 4.391234 -1.192067 45 1 0 5.146223 -1.162884 2.202337 46 1 0 3.049893 0.079675 -1.331669 47 1 0 7.271329 -0.422489 1.214947 48 1 0 5.194707 0.816550 -2.340207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443029 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605413 4.266533 6.290535 0.000000 5 N 5.066739 3.481412 6.087447 2.960046 0.000000 6 N 2.560455 5.323802 8.701384 3.096031 4.796459 7 N 5.960400 4.621163 6.403604 2.830846 1.353013 8 N 7.148903 4.674352 5.975350 4.776661 2.188781 9 N 9.351762 12.796440 15.735662 9.472009 11.021271 10 C 3.851085 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123282 6.368280 2.390936 3.829435 12 C 3.658215 2.931270 6.372478 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418774 2.855208 14 C 3.924382 4.149442 6.405589 2.812785 5.018131 15 C 1.746808 4.154141 7.832641 3.017675 4.305171 16 C 5.227567 1.353762 3.587325 3.733145 3.357714 17 C 6.243756 3.614425 3.609843 2.744776 3.626955 18 C 2.535818 6.239706 9.955889 4.363791 5.637267 19 C 6.533472 2.333978 2.342982 4.863178 4.387716 20 C 7.389967 4.108542 2.353320 4.132244 4.599209 21 C 5.931050 3.538574 5.813692 4.191231 1.341681 22 C 1.716823 5.997312 10.136331 5.113729 5.851169 23 C 7.488395 3.588989 1.339461 4.989018 4.894468 24 C 3.983695 7.611392 11.107692 5.144629 6.581680 25 C 7.093380 5.156866 6.301885 4.038386 2.088110 26 C 4.710919 8.714443 12.415241 6.526070 7.760960 27 C 4.967478 8.005163 11.027498 4.824542 6.581307 28 C 6.084589 9.979789 13.511962 7.437797 8.762289 29 C 6.286458 9.364380 12.243232 5.993437 7.732798 30 C 6.762839 10.273223 13.435573 7.210820 8.751190 31 C 8.194579 11.665067 14.695560 8.437713 9.987348 32 H 2.779033 2.381549 6.067889 3.302794 4.077925 33 H 3.339771 3.899861 7.421091 2.562089 2.075130 34 H 3.327047 2.309023 6.395699 3.350386 2.059502 35 H 4.385489 4.992492 6.959894 2.519683 5.193944 36 H 4.792723 3.970024 5.478177 3.099254 5.152525 37 H 3.834277 4.668237 7.096925 3.841208 5.928413 38 H 5.211175 4.581476 6.361577 0.972319 2.492380 39 H 6.448613 4.490774 4.494517 2.324288 3.866888 40 H 6.940281 2.571228 2.606957 5.834924 5.072617 41 H 8.342749 5.191402 2.596015 4.751948 5.410402 42 H 5.805429 3.106788 5.822023 4.844737 2.128836 43 H 2.454234 6.804450 11.093914 6.153125 6.665277 44 H 8.042166 6.160183 6.756804 4.640652 3.128827 45 H 4.446120 8.707968 12.661335 7.039737 8.055896 46 H 4.891285 7.368315 10.096525 3.867769 5.866013 47 H 6.788082 10.848326 14.510084 8.485783 9.698807 48 H 7.106962 9.826696 12.352712 6.131568 7.994513 6 7 8 9 10 6 N 0.000000 7 N 5.123564 0.000000 8 N 6.967675 2.255851 0.000000 9 N 7.609551 10.663771 12.730558 0.000000 10 C 3.197265 2.982265 4.422402 10.315708 0.000000 11 C 2.488973 4.473404 5.862000 10.038161 1.558814 12 C 3.532703 2.428374 3.602885 10.317803 1.548875 13 C 4.647926 3.362822 4.199105 11.764836 1.535959 14 C 3.030572 5.405565 6.924613 10.115417 2.552607 15 C 1.295926 4.929147 6.480431 8.866422 2.545180 16 C 5.505947 4.193949 4.366845 12.869777 2.575183 17 C 5.471194 3.661127 4.525579 12.154455 2.547076 18 C 1.378694 6.016318 7.784942 6.865582 4.404416 19 C 6.838834 5.091014 4.839900 14.169344 3.864693 20 C 6.810634 4.649408 4.983375 13.511653 3.841328 21 C 6.033547 2.199837 1.321850 12.262812 3.532251 22 C 2.313114 6.493654 7.967136 7.770315 4.786897 23 C 7.377817 5.257276 5.110510 14.437712 4.329266 24 C 2.456036 6.720750 8.646481 5.390158 5.504951 25 C 6.433096 1.322148 1.354853 11.768079 4.084453 26 C 3.735060 7.952256 9.793036 4.831895 6.808650 27 C 2.834897 6.440418 8.542222 4.834451 5.529384 28 C 4.871596 8.793451 10.714866 3.509022 7.898485 29 C 4.217818 7.448494 9.580776 3.511581 6.821612 30 C 5.066451 8.570363 10.619532 2.595380 7.905896 31 C 6.468036 9.698346 11.763344 1.159612 9.226390 32 H 3.327088 4.964033 5.975625 10.936279 2.141833 33 H 2.940978 2.716486 4.200883 9.325642 2.162366 34 H 3.963680 3.304068 3.917954 10.955783 2.197212 35 H 2.798414 5.327320 7.104899 9.326724 2.824712 36 H 4.063842 5.509698 6.830688 11.074550 2.769643 37 H 3.273964 6.411381 7.882710 10.188240 3.500171 38 H 3.758877 2.000155 4.091345 9.619150 1.934403 39 H 5.238664 3.566890 4.853758 11.448869 2.708103 40 H 7.575186 5.908110 5.357116 15.012297 4.726864 41 H 7.550843 5.240331 5.595430 13.920321 4.710303 42 H 6.355502 3.227542 2.150854 12.858372 3.921039 43 H 3.355244 7.340119 8.712081 7.736561 5.803128 44 H 7.158288 2.101011 2.148986 11.968996 4.924220 45 H 4.091366 8.411402 10.104118 5.634151 7.119298 46 H 2.461060 5.629305 7.798276 5.654204 4.722909 47 H 5.835870 9.773831 11.635099 3.488798 8.888234 48 H 4.850065 7.532926 9.720956 3.493037 7.133037 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892265 3.867346 2.493819 0.000000 16 C 3.173016 3.085688 1.393390 3.859437 4.490454 17 C 3.557826 3.644802 1.394750 3.618232 4.906224 18 C 3.671335 4.390746 5.883856 4.291005 2.217238 19 C 4.450759 4.387591 2.448620 4.880448 5.828769 20 C 4.735813 4.804309 2.438019 4.683207 6.161373 21 C 4.826920 2.529375 3.452457 6.031746 5.404827 22 C 3.915543 4.534744 6.174735 4.771413 2.436475 23 C 5.073288 5.078188 2.793414 5.202024 6.525054 24 C 4.936922 5.496821 7.012072 5.346384 3.584050 25 C 5.612070 3.472980 4.080615 6.529611 6.168960 26 C 6.158962 6.675923 8.318070 6.586668 4.723083 27 C 5.214410 5.678847 6.994696 5.425117 4.119268 28 C 7.350363 7.785723 9.412990 7.668730 5.971558 29 C 6.575378 6.946427 8.261448 6.692279 5.504188 30 C 7.531142 7.905091 9.390051 7.716552 6.299791 31 C 8.911608 9.227485 10.690901 9.029911 7.717183 32 H 1.093884 2.827332 2.628892 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175629 2.618880 34 H 2.743000 1.089171 2.866605 4.223855 3.054074 35 H 2.164646 4.179442 3.549317 1.090393 2.748821 36 H 2.171201 4.246903 2.712322 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726857 38 H 3.222408 2.419339 2.720797 3.771884 3.750705 39 H 3.737908 3.885614 2.128408 3.606922 4.928002 40 H 5.167168 5.066201 3.424111 5.667742 6.473078 41 H 5.614688 5.714461 3.422377 5.379466 7.016624 42 H 4.981802 2.865564 3.745369 6.269513 5.555483 43 H 4.951031 5.405476 7.173816 5.815560 3.496365 44 H 6.468585 4.456013 4.879424 7.253677 7.021187 45 H 6.341032 6.897303 8.601446 6.865074 4.848803 46 H 4.564501 5.031195 6.130396 4.701211 3.713337 47 H 8.288523 8.712921 10.405906 8.628153 6.867546 48 H 7.040389 7.345902 8.495954 7.042671 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623579 6.791229 0.000000 19 C 1.383666 2.782515 7.985272 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491746 4.159117 6.818400 4.215554 4.791886 22 C 6.646794 7.273685 1.367406 8.001189 8.542295 23 C 2.365359 2.384783 8.629904 1.386162 1.385113 24 C 7.890903 7.762431 1.475678 9.244997 9.135359 25 C 4.666022 4.190050 7.299431 5.280002 4.851733 26 C 9.115330 9.127091 2.510762 10.481127 10.494475 27 C 8.058927 7.517307 2.482092 9.366377 8.896019 28 C 10.301862 10.113293 3.780893 11.660616 11.493862 29 C 9.375978 8.681278 3.761776 10.665390 10.048618 30 C 10.420901 9.916486 4.270238 11.746646 11.294455 31 C 11.767696 11.135083 5.705981 13.078507 12.502726 32 H 2.754506 3.835474 4.311138 3.979367 4.804521 33 H 4.136648 4.474074 3.596584 5.461205 5.726625 34 H 2.925431 4.168182 4.666837 4.207792 5.167330 35 H 4.583828 3.832186 4.100561 5.607222 4.993662 36 H 3.406252 2.990228 5.353790 4.191235 3.845344 37 H 4.579327 4.618837 4.323589 5.545403 5.575171 38 H 3.999823 2.888772 4.900292 5.050712 4.202137 39 H 3.348938 1.083057 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640556 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389157 4.640275 7.065889 4.039965 5.153805 43 H 7.562933 8.310614 2.211319 8.906854 9.566119 44 H 5.551177 4.730327 8.029452 6.047671 5.283389 45 H 9.255986 9.530182 2.741046 10.622070 10.870135 46 H 7.278559 6.543909 2.668203 8.543987 7.914402 47 H 11.243177 11.149534 4.656574 12.609529 12.527825 48 H 9.700004 8.750814 4.629251 10.935657 10.086045 21 22 23 24 25 21 C 0.000000 22 C 6.867595 0.000000 23 C 4.793919 8.835901 0.000000 24 C 7.816990 2.539589 9.776605 0.000000 25 C 2.088616 7.704310 5.338464 7.997296 0.000000 26 C 8.938921 3.035938 11.084363 1.399933 9.195406 27 C 7.884270 3.763275 9.710476 1.399827 7.702741 28 C 9.965266 4.416114 12.180638 2.421252 10.009159 29 C 9.027848 4.946911 10.939480 2.420815 8.652351 30 C 10.006944 5.211787 12.117213 2.794780 9.764345 31 C 11.236736 6.623739 13.388189 4.230548 10.841703 32 H 4.831091 4.224015 4.836638 5.693119 5.969596 33 H 3.243404 3.829507 6.113357 4.585514 3.882362 34 H 2.647156 4.489155 5.156190 5.921495 4.135070 35 H 6.336591 4.874080 5.750354 4.904316 6.507991 36 H 6.022271 5.793398 4.349352 6.405506 6.493230 37 H 6.910326 4.662602 5.961439 5.391963 7.551032 38 H 3.710294 5.646819 5.099103 5.568617 3.194236 39 H 4.615875 7.252677 3.371003 7.380101 4.214281 40 H 4.697729 8.506248 2.160709 9.964706 6.002111 41 H 5.603692 9.413099 2.143075 9.806595 5.336380 42 H 1.080393 6.910498 4.872193 8.184676 3.148067 43 H 7.604656 1.079786 9.805183 2.944076 8.506715 44 H 3.132450 8.545022 5.901565 8.591533 1.080254 45 H 9.156120 2.749297 11.340007 2.161333 9.637372 46 H 7.197637 4.021173 8.793292 2.144979 6.899024 47 H 10.864936 5.081476 13.177742 3.404590 10.970243 48 H 9.296391 5.885200 11.079628 3.404221 8.682616 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807080 6.140801 8.074825 7.519125 8.387943 33 H 5.726437 4.789490 6.796168 6.024968 6.925582 34 H 6.986943 6.324486 8.191553 7.632474 8.477354 35 H 6.201716 4.737545 7.149422 5.917436 7.029284 36 H 7.666879 6.402977 8.731547 7.639930 8.721950 37 H 6.497256 5.641538 7.608522 6.888031 7.781226 38 H 6.926335 5.151284 7.762783 6.223331 7.459286 39 H 8.772867 6.957403 9.651406 8.028815 9.322655 40 H 11.143010 10.193589 12.371231 11.519800 12.545801 41 H 11.188286 9.440393 12.115181 10.514604 11.810776 42 H 9.238800 8.418523 10.348142 9.620519 10.522929 43 H 2.934091 4.300169 4.263564 5.301782 5.288127 44 H 9.792610 8.146961 10.498687 8.976890 10.127173 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238633 3.322209 0.000000 34 H 9.840951 2.599025 1.779351 0.000000 35 H 8.278165 3.058740 4.261108 4.720129 0.000000 36 H 10.008286 2.496808 4.737948 4.537820 1.776506 37 H 9.099745 2.478570 4.893220 4.857085 1.774729 38 H 8.624252 4.034606 2.557304 3.475649 3.466685 39 H 10.472430 4.285693 4.507770 4.622794 3.501470 40 H 13.904312 4.514574 6.141125 4.681951 6.487711 41 H 12.955638 5.777846 6.575297 6.168826 5.545189 42 H 11.801467 4.751546 3.639204 2.544054 6.733994 43 H 6.629023 5.160643 4.661195 5.263381 5.932398 44 H 11.108766 6.907178 4.771608 5.186596 7.116745 45 H 4.584771 6.835434 5.986933 7.042388 6.638868 46 H 4.601056 5.573709 4.243868 5.789872 3.927034 47 H 2.673484 8.952199 7.712982 9.050953 8.152425 48 H 2.675298 8.048718 6.475210 8.136708 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807581 0.000000 39 H 3.114165 4.662177 2.413478 0.000000 40 H 5.007835 6.207932 6.026112 4.947820 0.000000 41 H 4.500199 6.268634 4.752594 2.497633 4.296163 42 H 6.248693 7.041152 4.525519 5.267184 4.289687 43 H 6.833327 5.630704 6.634520 8.310799 9.344184 44 H 7.180132 8.307864 3.719402 4.592636 6.800038 45 H 7.953093 6.665760 7.481905 9.286306 11.196314 46 H 5.601844 5.076265 4.192830 5.928583 9.423353 47 H 9.703406 8.498887 8.809586 10.713111 13.283086 48 H 7.904871 7.330868 6.277376 7.993171 11.847287 41 42 43 44 45 41 H 0.000000 42 H 6.055560 0.000000 43 H 10.456073 7.579667 0.000000 44 H 5.570332 4.163439 9.350228 0.000000 45 H 11.633141 9.333683 2.299856 10.316012 0.000000 46 H 8.415276 7.800375 4.763212 7.314313 4.292756 47 H 13.169177 11.201534 4.722870 11.469375 2.457478 48 H 10.449409 9.982930 6.317888 8.883968 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832996 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6418231052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5996521448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000157 -0.000001810 -0.000001220 2 9 0.000000125 -0.000001300 -0.000000435 3 9 -0.000000062 0.000000940 -0.000000243 4 8 -0.000000061 0.000000878 0.000000243 5 7 0.000000114 -0.000000546 0.000001512 6 7 0.000000178 -0.000000194 -0.000000835 7 7 -0.000000007 0.000000324 0.000002211 8 7 -0.000000084 -0.000000370 0.000002775 9 7 -0.000000070 0.000001170 0.000000333 10 6 -0.000000060 0.000000116 0.000000093 11 6 -0.000000001 -0.000000204 -0.000001000 12 6 0.000000010 -0.000000670 0.000000665 13 6 -0.000000005 0.000000296 -0.000000076 14 6 -0.000000031 0.000000588 -0.000001712 15 6 -0.000000108 -0.000000718 -0.000000823 16 6 -0.000000061 -0.000000379 -0.000000330 17 6 -0.000000087 0.000001253 0.000000074 18 6 0.000000131 -0.000000770 -0.000000668 19 6 0.000000087 -0.000000215 -0.000000360 20 6 -0.000000170 0.000001460 0.000000032 21 6 0.000000085 -0.000001043 0.000001976 22 6 0.000000121 -0.000001658 -0.000001045 23 6 -0.000000009 0.000000729 -0.000000161 24 6 0.000000002 -0.000000372 -0.000000533 25 6 0.000000029 0.000000127 0.000002745 26 6 -0.000000008 -0.000000885 -0.000000700 27 6 -0.000000047 0.000000556 -0.000000107 28 6 0.000000032 -0.000000569 -0.000000344 29 6 -0.000000191 0.000000968 0.000000039 30 6 -0.000000038 0.000000457 -0.000000125 31 6 0.000000043 0.000000882 0.000000117 32 1 0.000000070 -0.000000761 -0.000001265 33 1 0.000000039 -0.000000798 0.000000845 34 1 0.000000098 -0.000001400 0.000000439 35 1 -0.000000067 0.000001169 -0.000001470 36 1 -0.000000055 0.000000925 -0.000001744 37 1 -0.000000021 0.000000386 -0.000002391 38 1 -0.000000066 0.000000998 0.000000936 39 1 -0.000000125 0.000001812 0.000000215 40 1 0.000000063 -0.000000762 -0.000000515 41 1 -0.000000161 0.000002195 0.000000111 42 1 0.000000085 -0.000001582 0.000001769 43 1 0.000000146 -0.000002269 -0.000001045 44 1 -0.000000074 0.000000840 0.000003311 45 1 0.000000127 -0.000001560 -0.000001039 46 1 -0.000000054 0.000000966 -0.000000020 47 1 0.000000096 -0.000000878 -0.000000600 48 1 -0.000000117 0.000001679 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000000918 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 0.000000061 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 2.68D-11 DEPred=-3.37D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.54095502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62790 0.37210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 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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 0.000005 0.000004 NO Predicted change in Energy=-8.054244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716906 2.594885 2 9 0 -3.549011 -0.961851 1.776668 3 9 0 -6.994116 -0.947332 -1.385852 4 8 0 -0.814747 0.224915 -1.275986 5 7 0 -2.101883 2.015401 0.698681 6 7 0 1.550922 -1.060927 0.252289 7 7 0 -1.836188 2.723532 -0.423192 8 7 0 -3.642074 3.569132 0.631606 9 7 0 8.616230 1.014808 -1.665528 10 6 0 -1.510491 -0.227565 -0.142392 11 6 0 -0.881042 -1.589896 0.279213 12 6 0 -1.350813 0.812431 0.994236 13 6 0 -2.997670 -0.432031 -0.467445 14 6 0 -0.814508 -2.562937 -0.902294 15 6 0 0.484309 -1.420852 0.894327 16 6 0 -3.942819 -0.785159 0.493559 17 6 0 -3.470373 -0.263547 -1.768788 18 6 0 2.651571 -0.990988 1.079621 19 6 0 -5.287142 -0.963875 0.218994 20 6 0 -4.810640 -0.433416 -2.097499 21 6 0 -3.185522 2.525987 1.302947 22 6 0 2.407046 -1.309712 2.386687 23 6 0 -5.697945 -0.780511 -1.092136 24 6 0 3.945291 -0.575430 0.504097 25 6 0 -2.786445 3.642792 -0.416297 26 6 0 5.143782 -0.717342 1.213529 27 6 0 3.977997 -0.023393 -0.781866 28 6 0 6.346637 -0.308160 0.660829 29 6 0 5.176097 0.387205 -1.344902 30 6 0 6.366431 0.248001 -0.623218 31 6 0 7.610776 0.672015 -1.200494 32 1 0 -1.537718 -2.008212 1.047569 33 1 0 -0.294313 1.072306 1.085239 34 1 0 -1.710196 0.424351 1.946355 35 1 0 -0.148934 -2.172599 -1.672752 36 1 0 -1.807677 -2.710420 -1.333203 37 1 0 -0.435162 -3.531237 -0.567384 38 1 0 -0.997089 1.175200 -1.371450 39 1 0 -2.754328 0.001161 -2.537047 40 1 0 -5.985202 -1.234221 1.000779 41 1 0 -5.166150 -0.300272 -3.111873 42 1 0 -3.593465 2.113626 2.214424 43 1 0 3.090655 -1.315334 3.222501 44 1 0 -2.856896 4.391234 -1.192068 45 1 0 5.146225 -1.162892 2.202333 46 1 0 3.049894 0.079684 -1.331666 47 1 0 7.271332 -0.422502 1.214941 48 1 0 5.194708 0.816554 -2.340206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605411 4.266533 6.290535 0.000000 5 N 5.066737 3.481417 6.087447 2.960045 0.000000 6 N 2.560455 5.323802 8.701384 3.096031 4.796462 7 N 5.960397 4.621168 6.403607 2.830845 1.353013 8 N 7.148902 4.674359 5.975347 4.776658 2.188781 9 N 9.351761 12.796444 15.735663 9.472011 11.021280 10 C 3.851084 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123279 6.368281 2.390936 3.829435 12 C 3.658213 2.931271 6.372477 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418774 2.855207 14 C 3.924383 4.149437 6.405588 2.812786 5.018131 15 C 1.746808 4.154140 7.832642 3.017674 4.305172 16 C 5.227567 1.353762 3.587325 3.733145 3.357716 17 C 6.243757 3.614425 3.609843 2.744777 3.626952 18 C 2.535818 6.239707 9.955890 4.363790 5.637271 19 C 6.533472 2.333978 2.342982 4.863179 4.387718 20 C 7.389968 4.108542 2.353320 4.132245 4.599206 21 C 5.931050 3.538580 5.813688 4.191229 1.341681 22 C 1.716823 5.997312 10.136332 5.113727 5.851170 23 C 7.488396 3.588989 1.339461 4.989019 4.894468 24 C 3.983695 7.611394 11.107693 5.144629 6.581685 25 C 7.093377 5.156873 6.301886 4.038384 2.088110 26 C 4.710919 8.714445 12.415242 6.526071 7.760967 27 C 4.967477 8.005164 11.027499 4.824542 6.581311 28 C 6.084589 9.979792 13.511963 7.437798 8.762298 29 C 6.286458 9.364382 12.243233 5.993438 7.732804 30 C 6.762839 10.273226 13.435573 7.210822 8.751198 31 C 8.194579 11.665070 14.695561 8.437715 9.987357 32 H 2.779034 2.381545 6.067890 3.302794 4.077925 33 H 3.339767 3.899862 7.421090 2.562090 2.075130 34 H 3.327048 2.309024 6.395696 3.350386 2.059502 35 H 4.385490 4.992488 6.959893 2.519684 5.193944 36 H 4.792724 3.970018 5.478175 3.099255 5.152524 37 H 3.834279 4.668231 7.096925 3.841209 5.928413 38 H 5.211171 4.581478 6.361579 0.972319 2.492379 39 H 6.448613 4.490774 4.494517 2.324289 3.866883 40 H 6.940282 2.571228 2.606957 5.834924 5.072620 41 H 8.342750 5.191402 2.596015 4.751949 5.410397 42 H 5.805431 3.106793 5.822017 4.844736 2.128836 43 H 2.454235 6.804451 11.093915 6.153123 6.665277 44 H 8.042162 6.160189 6.756806 4.640650 3.128827 45 H 4.446120 8.707970 12.661335 7.039737 8.055904 46 H 4.891285 7.368316 10.096525 3.867769 5.866014 47 H 6.788082 10.848330 14.510085 8.485784 9.698817 48 H 7.106961 9.826698 12.352712 6.131570 7.994517 6 7 8 9 10 6 N 0.000000 7 N 5.123565 0.000000 8 N 6.967678 2.255851 0.000000 9 N 7.609551 10.663778 12.730569 0.000000 10 C 3.197267 2.982265 4.422401 10.315711 0.000000 11 C 2.488973 4.473403 5.862000 10.038161 1.558814 12 C 3.532707 2.428374 3.602885 10.317812 1.548875 13 C 4.647927 3.362823 4.199103 11.764838 1.535959 14 C 3.030571 5.405564 6.924612 10.115414 2.552607 15 C 1.295926 4.929146 6.480431 8.866422 2.545181 16 C 5.505947 4.193954 4.366847 12.869780 2.575183 17 C 5.471195 3.661125 4.525572 12.154457 2.547077 18 C 1.378694 6.016318 7.784945 6.865582 4.404417 19 C 6.838835 5.091018 4.839902 14.169346 3.864693 20 C 6.810635 4.649408 4.983367 13.511654 3.841328 21 C 6.033551 2.199837 1.321850 12.262824 3.532249 22 C 2.313114 6.493652 7.967137 7.770315 4.786897 23 C 7.377818 5.257279 5.110508 14.437713 4.329266 24 C 2.456036 6.720752 8.646487 5.390158 5.504953 25 C 6.433097 1.322148 1.354853 11.768087 4.084453 26 C 3.735060 7.952260 9.793046 4.831895 6.808652 27 C 2.834898 6.440419 8.542226 4.834451 5.529386 28 C 4.871595 8.793457 10.714877 3.509022 7.898488 29 C 4.217819 7.448497 9.580781 3.511581 6.821615 30 C 5.066451 8.570368 10.619541 2.595380 7.905899 31 C 6.468036 9.698353 11.763354 1.159612 9.226393 32 H 3.327088 4.964033 5.975626 10.936279 2.141834 33 H 2.940983 2.716485 4.200883 9.325653 2.162367 34 H 3.963686 3.304068 3.917954 10.955793 2.197212 35 H 2.798412 5.327319 7.104897 9.326720 2.824712 36 H 4.063841 5.509698 6.830685 11.074547 2.769643 37 H 3.273962 6.411381 7.882709 10.188235 3.500171 38 H 3.758877 2.000153 4.091343 9.619153 1.934404 39 H 5.238665 3.566885 4.853748 11.448870 2.708103 40 H 7.575186 5.908116 5.357120 15.012299 4.726863 41 H 7.550844 5.240329 5.595420 13.920321 4.710303 42 H 6.355508 3.227542 2.150854 12.858386 3.921038 43 H 3.355244 7.340116 8.712082 7.736561 5.803127 44 H 7.158288 2.101011 2.148986 11.969003 4.924219 45 H 4.091365 8.411407 10.104129 5.634151 7.119300 46 H 2.461061 5.629303 7.798276 5.654204 4.722910 47 H 5.835869 9.773839 11.635112 3.488798 8.888237 48 H 4.850065 7.532928 9.720960 3.493037 7.133040 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908652 3.081567 0.000000 15 C 1.507025 2.892266 3.867347 2.493819 0.000000 16 C 3.173014 3.085688 1.393390 3.859434 4.490454 17 C 3.557828 3.644801 1.394750 3.618235 4.906225 18 C 3.671335 4.390750 5.883857 4.291004 2.217238 19 C 4.450758 4.387591 2.448620 4.880445 5.828769 20 C 4.735815 4.804307 2.438019 4.683209 6.161374 21 C 4.826919 2.529375 3.452455 6.031745 5.404828 22 C 3.915543 4.534745 6.174736 4.771414 2.436475 23 C 5.073289 5.078187 2.793414 5.202023 6.525055 24 C 4.936922 5.496827 7.012073 5.346382 3.584050 25 C 5.612069 3.472980 4.080614 6.529610 6.168959 26 C 6.158961 6.675931 8.318072 6.586664 4.723082 27 C 5.214411 5.678852 6.994697 5.425117 4.119269 28 C 7.350362 7.785731 9.412992 7.668727 5.971557 29 C 6.575379 6.946433 8.261450 6.692278 5.504189 30 C 7.531142 7.905098 9.390053 7.716549 6.299791 31 C 8.911608 9.227493 10.690903 9.029908 7.717183 32 H 1.093884 2.827332 2.628893 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175629 2.618880 34 H 2.743000 1.089171 2.866603 4.223855 3.054077 35 H 2.164646 4.179443 3.549316 1.090393 2.748821 36 H 2.171201 4.246903 2.712321 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726857 38 H 3.222408 2.419338 2.720798 3.771884 3.750703 39 H 3.737911 3.885612 2.128408 3.606926 4.928004 40 H 5.167166 5.066201 3.424111 5.667738 6.473077 41 H 5.614690 5.714459 3.422377 5.379469 7.016625 42 H 4.981802 2.865564 3.745365 6.269512 5.555486 43 H 4.951031 5.405477 7.173816 5.815561 3.496365 44 H 6.468584 4.456012 4.879424 7.253676 7.021185 45 H 6.341031 6.897311 8.601448 6.865069 4.848802 46 H 4.564502 5.031198 6.130396 4.701213 3.713338 47 H 8.288522 8.712930 10.405908 8.628149 6.867545 48 H 7.040390 7.345908 8.495955 7.042671 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791230 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491747 4.159111 6.818405 4.215555 4.791879 22 C 6.646795 7.273685 1.367406 8.001190 8.542296 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890904 7.762432 1.475678 9.244998 9.135359 25 C 4.666026 4.190045 7.299432 5.280006 4.851730 26 C 9.115331 9.127092 2.510762 10.481129 10.494476 27 C 8.058928 7.517307 2.482092 9.366378 8.896019 28 C 10.301864 10.113294 3.780893 11.660618 11.493863 29 C 9.375980 8.681279 3.761776 10.665391 10.048619 30 C 10.420904 9.916487 4.270238 11.746647 11.294456 31 C 11.767699 11.135084 5.705981 13.078509 12.502727 32 H 2.754505 3.835476 4.311138 3.979367 4.804524 33 H 4.136648 4.474073 3.596588 5.461205 5.726624 34 H 2.925430 4.168180 4.666843 4.207790 5.167328 35 H 4.583826 3.832187 4.100560 5.607219 4.993663 36 H 3.406248 2.990231 5.353790 4.191231 3.845346 37 H 4.579323 4.618839 4.323588 5.545399 5.575173 38 H 3.999825 2.888772 4.900290 5.050714 4.202138 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398483 1.083084 42 H 3.389156 4.640268 7.065896 4.039963 5.153797 43 H 7.562933 8.310614 2.211319 8.906855 9.566119 44 H 5.551182 4.730323 8.029452 6.047676 5.283387 45 H 9.255988 9.530183 2.741046 10.622071 10.870136 46 H 7.278560 6.543910 2.668203 8.543988 7.914402 47 H 11.243180 11.149535 4.656573 12.609531 12.527826 48 H 9.700005 8.750815 4.629251 10.935658 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793915 8.835902 0.000000 24 C 7.816997 2.539589 9.776606 0.000000 25 C 2.088616 7.704309 5.338464 7.997299 0.000000 26 C 8.938931 3.035938 11.084364 1.399933 9.195412 27 C 7.884275 3.763274 9.710477 1.399827 7.702743 28 C 9.965278 4.416114 12.180639 2.421252 10.009167 29 C 9.027855 4.946910 10.939481 2.420815 8.652354 30 C 10.006954 5.211787 12.117214 2.794780 9.764352 31 C 11.236747 6.623739 13.388190 4.230548 10.841711 32 H 4.831091 4.224015 4.836640 5.693119 5.969596 33 H 3.243405 3.829506 6.113357 4.585521 3.882362 34 H 2.647156 4.489159 5.156188 5.921503 4.135070 35 H 6.336589 4.874080 5.750352 4.904314 6.507989 36 H 6.022268 5.793398 4.349351 6.405505 6.493229 37 H 6.910325 4.662602 5.961439 5.391960 7.551030 38 H 3.710292 5.646815 5.099105 5.568617 3.194233 39 H 4.615867 7.252678 3.371003 7.380102 4.214272 40 H 4.697731 8.506249 2.160709 9.964707 6.002117 41 H 5.603683 9.413100 2.143075 9.806595 5.336373 42 H 1.080393 6.910503 4.872187 8.184685 3.148067 43 H 7.604659 1.079786 9.805184 2.944076 8.506714 44 H 3.132450 8.545020 5.901567 8.591535 1.080254 45 H 9.156131 2.749298 11.340007 2.161333 9.637379 46 H 7.197638 4.021172 8.793293 2.144979 6.899021 47 H 10.864950 5.081476 13.177744 3.404590 10.970252 48 H 9.296396 5.885200 11.079629 3.404221 8.682618 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807079 6.140802 8.074824 7.519125 8.387943 33 H 5.726445 4.789497 6.796178 6.024976 6.925591 34 H 6.986953 6.324493 8.191563 7.632482 8.477364 35 H 6.201712 4.737544 7.149418 5.917435 7.029282 36 H 7.666876 6.402977 8.731543 7.639929 8.721947 37 H 6.497250 5.641537 7.608516 6.888029 7.781222 38 H 6.926336 5.151283 7.762785 6.223332 7.459287 39 H 8.772868 6.957404 9.651407 8.028816 9.322656 40 H 11.143012 10.193590 12.371233 11.519802 12.545803 41 H 11.188286 9.440394 12.115181 10.514604 11.810776 42 H 9.238812 8.418530 10.348156 9.620527 10.522941 43 H 2.934092 4.300168 4.263564 5.301781 5.288126 44 H 9.792614 8.146961 10.498693 8.976892 10.127178 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238644 3.322207 0.000000 34 H 9.840961 2.599025 1.779351 0.000000 35 H 8.278162 3.058740 4.261110 4.720130 0.000000 36 H 10.008283 2.496808 4.737948 4.537819 1.776506 37 H 9.099740 2.478570 4.893220 4.857085 1.774729 38 H 8.624254 4.034606 2.557304 3.475648 3.466686 39 H 10.472431 4.285696 4.507769 4.622791 3.501474 40 H 13.904314 4.514573 6.141125 4.681950 6.487707 41 H 12.955638 5.777849 6.575296 6.168823 5.545191 42 H 11.801480 4.751547 3.639204 2.544055 6.733993 43 H 6.629023 5.160644 4.661193 5.263385 5.932398 44 H 11.108772 6.907179 4.771608 5.186596 7.116743 45 H 4.584772 6.835432 5.986941 7.042398 6.638863 46 H 4.601056 5.573710 4.243872 5.789877 3.927036 47 H 2.673484 8.952198 7.712993 9.050965 8.152420 48 H 2.675298 8.048718 6.475217 8.136714 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807581 0.000000 39 H 3.114171 4.662182 2.413477 0.000000 40 H 5.007829 6.207927 6.026115 4.947820 0.000000 41 H 4.500203 6.268638 4.752595 2.497633 4.296163 42 H 6.248690 7.041152 4.525518 5.267175 4.289688 43 H 6.833327 5.630705 6.634516 8.310799 9.344186 44 H 7.180131 8.307863 3.719400 4.592628 6.800046 45 H 7.953088 6.665753 7.481905 9.286306 11.196316 46 H 5.601846 5.076267 4.192828 5.928583 9.423354 47 H 9.703402 8.498880 8.809589 10.713112 13.283089 48 H 7.904871 7.330867 6.277377 7.993171 11.847288 41 42 43 44 45 41 H 0.000000 42 H 6.055550 0.000000 43 H 10.456074 7.579673 0.000000 44 H 5.570327 4.163439 9.350225 0.000000 45 H 11.633142 9.333697 2.299859 10.316018 0.000000 46 H 8.415277 7.800378 4.763211 7.314309 4.292756 47 H 13.169177 11.201550 4.722871 11.469383 2.457478 48 H 10.449409 9.982937 6.317887 8.883968 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832998 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6417205112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5995495506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3436 2641. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000192 -0.000001830 -0.000001226 2 9 0.000000099 -0.000001261 -0.000000404 3 9 -0.000000080 0.000000951 -0.000000245 4 8 -0.000000070 0.000000847 0.000000236 5 7 0.000000127 -0.000000454 0.000001435 6 7 0.000000158 -0.000000112 -0.000000860 7 7 -0.000000211 0.000000165 0.000002208 8 7 -0.000000093 -0.000000302 0.000002811 9 7 -0.000000060 0.000001205 0.000000346 10 6 -0.000000067 0.000000109 0.000000126 11 6 0.000000002 -0.000000185 -0.000001044 12 6 0.000000002 -0.000000648 0.000000706 13 6 -0.000000024 0.000000267 -0.000000073 14 6 -0.000000043 0.000000579 -0.000001709 15 6 -0.000000143 -0.000000739 -0.000000811 16 6 -0.000000050 -0.000000379 -0.000000410 17 6 -0.000000055 0.000001209 0.000000106 18 6 0.000000187 -0.000000769 -0.000000587 19 6 0.000000077 -0.000000159 -0.000000351 20 6 -0.000000153 0.000001432 0.000000011 21 6 0.000000211 -0.000001090 0.000002066 22 6 0.000000112 -0.000001706 -0.000001072 23 6 0.000000000 0.000000738 -0.000000116 24 6 -0.000000012 -0.000000372 -0.000000544 25 6 0.000000149 0.000000182 0.000002699 26 6 -0.000000013 -0.000000856 -0.000000702 27 6 -0.000000024 0.000000505 -0.000000121 28 6 0.000000024 -0.000000487 -0.000000365 29 6 -0.000000144 0.000000932 0.000000043 30 6 -0.000000019 0.000000468 -0.000000117 31 6 -0.000000040 0.000000846 0.000000140 32 1 0.000000077 -0.000000750 -0.000001279 33 1 0.000000030 -0.000000799 0.000000846 34 1 0.000000121 -0.000001392 0.000000430 35 1 -0.000000062 0.000001171 -0.000001473 36 1 -0.000000056 0.000000923 -0.000001748 37 1 -0.000000018 0.000000379 -0.000002395 38 1 -0.000000084 0.000000992 0.000000939 39 1 -0.000000118 0.000001767 0.000000195 40 1 0.000000060 -0.000000727 -0.000000511 41 1 -0.000000158 0.000002166 0.000000099 42 1 0.000000090 -0.000001567 0.000001779 43 1 0.000000138 -0.000002285 -0.000001060 44 1 -0.000000101 0.000000842 0.000003300 45 1 0.000000125 -0.000001536 -0.000001027 46 1 -0.000000054 0.000000922 -0.000000046 47 1 0.000000083 -0.000000837 -0.000000586 48 1 -0.000000114 0.000001644 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000000915 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 0.000000048 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= -1.46D-11 DEPred=-8.05D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00270 0.00290 0.00391 0.00590 0.00705 Eigenvalues --- 0.01124 0.01187 0.01399 0.01537 0.01746 Eigenvalues --- 0.01827 0.01988 0.02048 0.02098 0.02125 Eigenvalues --- 0.02151 0.02163 0.02181 0.02206 0.02210 Eigenvalues --- 0.02213 0.02225 0.02247 0.02270 0.02285 Eigenvalues --- 0.02286 0.02345 0.02444 0.02508 0.02573 Eigenvalues --- 0.02882 0.02956 0.03512 0.04033 0.04168 Eigenvalues --- 0.04957 0.05415 0.05538 0.05634 0.05696 Eigenvalues --- 0.05743 0.05935 0.06390 0.06443 0.07693 Eigenvalues --- 0.07855 0.08296 0.08728 0.09600 0.12801 Eigenvalues --- 0.13924 0.14542 0.15321 0.15941 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16018 0.16024 Eigenvalues --- 0.16035 0.16178 0.16207 0.16606 0.17448 Eigenvalues --- 0.18007 0.19108 0.21320 0.21895 0.22432 Eigenvalues --- 0.22788 0.22873 0.23362 0.23899 0.24173 Eigenvalues --- 0.24282 0.24816 0.24974 0.25215 0.25288 Eigenvalues --- 0.25523 0.25973 0.26411 0.27370 0.27777 Eigenvalues --- 0.28694 0.29841 0.30856 0.31514 0.32229 Eigenvalues --- 0.32696 0.33773 0.34202 0.34519 0.34614 Eigenvalues --- 0.34693 0.34893 0.34908 0.35094 0.35282 Eigenvalues --- 0.35462 0.35493 0.35533 0.35617 0.35695 Eigenvalues --- 0.35862 0.35951 0.36079 0.36114 0.36842 Eigenvalues --- 0.37458 0.41238 0.42451 0.42674 0.43077 Eigenvalues --- 0.43491 0.43912 0.44644 0.45889 0.46667 Eigenvalues --- 0.46689 0.47151 0.47581 0.47863 0.47912 Eigenvalues --- 0.48096 0.49661 0.50831 0.51910 0.52823 Eigenvalues --- 0.53364 0.54487 0.56007 0.57335 0.61623 Eigenvalues --- 0.63437 0.67069 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.78316811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70434585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000026 0.000004 NO Predicted change in Energy=-1.452710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752252 -1.716945 2.594870 2 9 0 -3.549008 -0.961815 1.776675 3 9 0 -6.994124 -0.947315 -1.385833 4 8 0 -0.814750 0.224902 -1.276003 5 7 0 -2.101864 2.015397 0.698675 6 7 0 1.550918 -1.060935 0.252284 7 7 0 -1.836184 2.723522 -0.423206 8 7 0 -3.642038 3.569145 0.631629 9 7 0 8.616216 1.014855 -1.665504 10 6 0 -1.510489 -0.227573 -0.142403 11 6 0 -0.881047 -1.589907 0.279200 12 6 0 -1.350795 0.812424 0.994222 13 6 0 -2.997672 -0.432030 -0.467448 14 6 0 -0.814514 -2.562947 -0.902309 15 6 0 0.484304 -1.420870 0.894317 16 6 0 -3.942819 -0.785138 0.493565 17 6 0 -3.470377 -0.263563 -1.768792 18 6 0 2.651566 -0.991003 1.079618 19 6 0 -5.287145 -0.963847 0.219007 20 6 0 -4.810647 -0.433427 -2.097495 21 6 0 -3.185483 2.525997 1.302963 22 6 0 2.407040 -1.309745 2.386679 23 6 0 -5.697951 -0.780499 -1.092124 24 6 0 3.945284 -0.575433 0.504099 25 6 0 -2.786431 3.642793 -0.416292 26 6 0 5.143771 -0.717315 1.213544 27 6 0 3.977993 -0.023415 -0.781872 28 6 0 6.346624 -0.308121 0.660850 29 6 0 5.176091 0.387196 -1.344902 30 6 0 6.366420 0.248022 -0.623206 31 6 0 7.610764 0.672051 -1.200476 32 1 0 -1.537726 -2.008220 1.047554 33 1 0 -0.294294 1.072293 1.085214 34 1 0 -1.710170 0.424346 1.946345 35 1 0 -0.148936 -2.172611 -1.672764 36 1 0 -1.807683 -2.710425 -1.333220 37 1 0 -0.435173 -3.531249 -0.567398 38 1 0 -0.997095 1.175186 -1.371472 39 1 0 -2.754333 0.001128 -2.537057 40 1 0 -5.985204 -1.234176 1.000799 41 1 0 -5.166160 -0.300296 -3.111870 42 1 0 -3.593411 2.113642 2.214450 43 1 0 3.090648 -1.315378 3.222494 44 1 0 -2.856891 4.391234 -1.192064 45 1 0 5.146213 -1.162849 2.202355 46 1 0 3.049893 0.079640 -1.331681 47 1 0 7.271316 -0.422438 1.214972 48 1 0 5.194703 0.816530 -2.340212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743264 4.676589 0.000000 4 O 4.605423 4.266533 6.290534 0.000000 5 N 5.066745 3.481394 6.087450 2.960048 0.000000 6 N 2.560455 5.323799 8.701383 3.096033 4.796446 7 N 5.960414 4.621142 6.403596 2.830847 1.353012 8 N 7.148905 4.674332 5.975369 4.776670 2.188781 9 N 9.351762 12.796425 15.735661 9.472004 11.021236 10 C 3.851090 2.894397 5.668721 1.404932 2.467397 11 C 2.836571 3.123291 6.368279 2.390937 3.829434 12 C 3.658221 2.931262 6.372480 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418774 2.855208 14 C 3.924377 4.149462 6.405595 2.812783 5.018132 15 C 1.746808 4.154142 7.832638 3.017680 4.305168 16 C 5.227565 1.353762 3.587325 3.733144 3.357705 17 C 6.243754 3.614425 3.609843 2.744776 3.626966 18 C 2.535818 6.239700 9.955887 4.363796 5.637255 19 C 6.533467 2.333978 2.342982 4.863177 4.387709 20 C 7.389963 4.108542 2.353320 4.132244 4.599219 21 C 5.931048 3.538557 5.813713 4.191238 1.341681 22 C 1.716823 5.997306 10.136326 5.113738 5.851166 23 C 7.488390 3.588989 1.339461 4.989017 4.894471 24 C 3.983695 7.611383 11.107690 5.144630 6.581660 25 C 7.093389 5.156844 6.301887 4.038392 2.088110 26 C 4.710920 8.714431 12.415239 6.526070 7.760929 27 C 4.967478 8.005155 11.027498 4.824543 6.581294 28 C 6.084589 9.979776 13.511959 7.437795 8.762255 29 C 6.286459 9.364370 12.243232 5.993435 7.732779 30 C 6.762840 10.273210 13.435571 7.210817 8.751161 31 C 8.194580 11.665052 14.695559 8.437709 9.987316 32 H 2.779033 2.381562 6.067881 3.302793 4.077924 33 H 3.339786 3.899856 7.421093 2.562087 2.075130 34 H 3.327045 2.309016 6.395704 3.350385 2.059502 35 H 4.385485 4.992509 6.959905 2.519682 5.193944 36 H 4.792720 3.970050 5.478184 3.099247 5.152527 37 H 3.834269 4.668258 7.096928 3.841207 5.928413 38 H 5.211190 4.581469 6.361570 0.972319 2.492383 39 H 6.448611 4.490773 4.494518 2.324288 3.866905 40 H 6.940277 2.571228 2.606956 5.834923 5.072606 41 H 8.342744 5.191402 2.596015 4.751948 5.410416 42 H 5.805420 3.106775 5.822056 4.844745 2.128836 43 H 2.454234 6.804442 11.093907 6.153135 6.665276 44 H 8.042178 6.160159 6.756800 4.640658 3.128827 45 H 4.446120 8.707955 12.661332 7.039738 8.055862 46 H 4.891286 7.368310 10.096526 3.867773 5.866012 47 H 6.788083 10.848311 14.510081 8.485780 9.698768 48 H 7.106962 9.826686 12.352712 6.131566 7.994498 6 7 8 9 10 6 N 0.000000 7 N 5.123560 0.000000 8 N 6.967663 2.255851 0.000000 9 N 7.609550 10.663748 12.730515 0.000000 10 C 3.197261 2.982263 4.422408 10.315697 0.000000 11 C 2.488973 4.473403 5.862004 10.038160 1.558814 12 C 3.532688 2.428374 3.602885 10.317772 1.548875 13 C 4.647924 3.362815 4.199116 11.764829 1.535959 14 C 3.030576 5.405563 6.924623 10.115424 2.552608 15 C 1.295926 4.929150 6.480428 8.866422 2.545181 16 C 5.505945 4.193933 4.366842 12.869768 2.575183 17 C 5.471193 3.661130 4.525609 12.154454 2.547076 18 C 1.378694 6.016318 7.784927 6.865582 4.404413 19 C 6.838833 5.090998 4.839901 14.169336 3.864693 20 C 6.810634 4.649409 4.983407 13.511653 3.841328 21 C 6.033532 2.199837 1.321850 12.262767 3.532257 22 C 2.313114 6.493662 7.967127 7.770316 4.786898 23 C 7.377817 5.257268 5.110529 14.437709 4.329266 24 C 2.456036 6.720742 8.646458 5.390158 5.504946 25 C 6.433090 1.322148 1.354853 11.768048 4.084455 26 C 3.735062 7.952238 9.792998 4.831894 6.808642 27 C 2.834894 6.440416 8.542209 4.834451 5.529379 28 C 4.871597 8.793429 10.714822 3.509022 7.898476 29 C 4.217816 7.448486 9.580755 3.511581 6.821605 30 C 5.066450 8.570345 10.619496 2.595380 7.905887 31 C 6.468036 9.698325 11.763303 1.159612 9.226380 32 H 3.327089 4.964031 5.975628 10.936279 2.141833 33 H 2.940959 2.716489 4.200881 9.325606 2.162366 34 H 3.963659 3.304068 3.917952 10.955747 2.197212 35 H 2.798417 5.327319 7.104910 9.326730 2.824713 36 H 4.063845 5.509694 6.830702 11.074556 2.769644 37 H 3.273971 6.411380 7.882718 10.188255 3.500172 38 H 3.758881 2.000156 4.091354 9.619142 1.934403 39 H 5.238662 3.566903 4.853796 11.448870 2.708102 40 H 7.575185 5.908090 5.357107 15.012288 4.726864 41 H 7.550843 5.240337 5.595472 13.920326 4.710303 42 H 6.355482 3.227542 2.150854 12.858319 3.921047 43 H 3.355243 7.340130 8.712072 7.736563 5.803129 44 H 7.158286 2.101011 2.148986 11.968970 4.924222 45 H 4.091371 8.411380 10.104073 5.634150 7.119292 46 H 2.461053 5.629315 7.798280 5.654204 4.722906 47 H 5.835872 9.773804 11.635047 3.488798 8.888224 48 H 4.850061 7.532922 9.720943 3.493038 7.133030 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525522 2.529298 0.000000 14 C 1.532056 3.908651 3.081572 0.000000 15 C 1.507025 2.892260 3.867345 2.493819 0.000000 16 C 3.173020 3.085685 1.393390 3.859451 4.490454 17 C 3.557821 3.644808 1.394750 3.618227 4.906222 18 C 3.671335 4.390732 5.883854 4.291008 2.217238 19 C 4.450761 4.387590 2.448620 4.880461 5.828768 20 C 4.735808 4.804314 2.438019 4.683204 6.161370 21 C 4.826923 2.529374 3.452470 6.031755 5.404821 22 C 3.915543 4.534740 6.174734 4.771412 2.436475 23 C 5.073287 5.078190 2.793414 5.202029 6.525052 24 C 4.936922 5.496801 7.012068 5.346388 3.584050 25 C 5.612071 3.472980 4.080615 6.529616 6.168962 26 C 6.158964 6.675896 8.318065 6.586680 4.723085 27 C 5.214407 5.678831 6.994693 5.425113 4.119266 28 C 7.350365 7.785693 9.412984 7.668742 5.971559 29 C 6.575375 6.946406 8.261444 6.692277 5.504186 30 C 7.531142 7.905064 9.390045 7.716558 6.299791 31 C 8.911607 9.227456 10.690894 9.029918 7.717182 32 H 1.093884 2.827335 2.628887 2.152376 2.111176 33 H 2.842753 1.091791 3.461502 4.175625 2.618877 34 H 2.742997 1.089170 2.866607 4.223854 3.054063 35 H 2.164646 4.179440 3.549324 1.090393 2.748820 36 H 2.171201 4.246905 2.712328 1.092620 3.446459 37 H 2.164334 4.705796 4.022629 1.092554 2.726857 38 H 3.222409 2.419341 2.720792 3.771881 3.750713 39 H 3.737899 3.885621 2.128408 3.606907 4.927999 40 H 5.167173 5.066198 3.424111 5.667759 6.473077 41 H 5.614681 5.714469 3.422377 5.379458 7.016620 42 H 4.981806 2.865563 3.745387 6.269525 5.555474 43 H 4.951031 5.405474 7.173814 5.815558 3.496365 44 H 6.468587 4.456013 4.879422 7.253681 7.021190 45 H 6.341038 6.897275 8.601442 6.865091 4.848808 46 H 4.564494 5.031188 6.130395 4.701198 3.713333 47 H 8.288526 8.712887 10.405899 8.628169 6.867548 48 H 7.040383 7.345885 8.495950 7.042665 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623575 6.791229 0.000000 19 C 1.383666 2.782515 7.985269 0.000000 20 C 2.755071 1.390403 8.129548 2.423753 0.000000 21 C 3.491747 4.159145 6.818381 4.215561 4.791916 22 C 6.646790 7.273684 1.367406 8.001184 8.542292 23 C 2.365358 2.384783 8.629902 1.386162 1.385113 24 C 7.890897 7.762430 1.475678 9.244992 9.135359 25 C 4.666010 4.190067 7.299426 5.279991 4.851749 26 C 9.115322 9.127090 2.510763 10.481121 10.494475 27 C 8.058922 7.517307 2.482092 9.366374 8.896020 28 C 10.301853 10.113291 3.780893 11.660609 11.493862 29 C 9.375972 8.681278 3.761776 10.665385 10.048619 30 C 10.420893 9.916485 4.270239 11.746639 11.294456 31 C 11.767687 11.135081 5.705981 13.078499 12.502726 32 H 2.754507 3.835463 4.311139 3.979366 4.804510 33 H 4.136646 4.474078 3.596569 5.461204 5.726629 34 H 2.925431 4.168188 4.666815 4.207794 5.167337 35 H 4.583843 3.832187 4.100563 5.607236 4.993666 36 H 3.406272 2.990219 5.353792 4.191254 3.845339 37 H 4.579340 4.618829 4.323594 5.545414 5.575165 38 H 3.999816 2.888770 4.900300 5.050705 4.202134 39 H 3.348938 1.083057 6.579392 3.865515 2.147203 40 H 2.151803 3.864851 8.640552 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398483 1.083084 42 H 3.389167 4.640308 7.065862 4.039983 5.153843 43 H 7.562927 8.310614 2.211319 8.906847 9.566116 44 H 5.551163 4.730340 8.029452 6.047656 5.283401 45 H 9.255978 9.530181 2.741047 10.622063 10.870134 46 H 7.278557 6.543911 2.668202 8.543986 7.914404 47 H 11.243167 11.149532 4.656574 12.609521 12.527824 48 H 9.699998 8.750814 4.629251 10.935653 10.086047 21 22 23 24 25 21 C 0.000000 22 C 6.867582 0.000000 23 C 4.793940 8.835896 0.000000 24 C 7.816962 2.539589 9.776603 0.000000 25 C 2.088616 7.704312 5.338466 7.997283 0.000000 26 C 8.938878 3.035937 11.084360 1.399934 9.195380 27 C 7.884252 3.763277 9.710475 1.399827 7.702737 28 C 9.965220 4.416113 12.180635 2.421252 10.009129 29 C 9.027823 4.946913 10.939479 2.420815 8.652340 30 C 10.006905 5.211788 12.117211 2.794780 9.764321 31 C 11.236693 6.623740 13.388186 4.230548 10.841675 32 H 4.831094 4.224015 4.836631 5.693120 5.969595 33 H 3.243400 3.829507 6.113359 4.585489 3.882363 34 H 2.647154 4.489141 5.156195 5.921468 4.135069 35 H 6.336599 4.874078 5.750364 4.904319 6.507997 36 H 6.022285 5.793397 4.349360 6.405510 6.493234 37 H 6.910332 4.662599 5.961442 5.391972 7.551035 38 H 3.710301 5.646832 5.099097 5.568621 3.194242 39 H 4.615908 7.252678 3.371003 7.380103 4.214309 40 H 4.697727 8.506242 2.160709 9.964700 6.002093 41 H 5.603728 9.413097 2.143075 9.806597 5.336403 42 H 1.080393 6.910475 4.872225 8.184641 3.148067 43 H 7.604642 1.079786 9.805177 2.944077 8.506720 44 H 3.132450 8.545029 5.901562 8.591526 1.080254 45 H 9.156072 2.749294 11.340004 2.161333 9.637342 46 H 7.197633 4.021176 8.793293 2.144979 6.899034 47 H 10.864882 5.081475 13.177738 3.404591 10.970205 48 H 9.296372 5.885203 11.079628 3.404221 8.682611 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722354 2.454245 2.455531 1.435768 32 H 6.807084 6.140799 8.074828 7.519122 8.387943 33 H 5.726405 4.789470 6.796133 6.024942 6.925549 34 H 6.986909 6.324465 8.191516 7.632449 8.477322 35 H 6.201726 4.737540 7.149432 5.917433 7.029289 36 H 7.666890 6.402972 8.731558 7.639927 8.721954 37 H 6.497276 5.641537 7.608543 6.888034 7.781239 38 H 6.926333 5.151288 7.762779 6.223331 7.459282 39 H 8.772868 6.957405 9.651407 8.028817 9.322656 40 H 11.143002 10.193584 12.371222 11.519795 12.545793 41 H 11.188288 9.440397 12.115184 10.514607 11.810779 42 H 9.238749 8.418499 10.348088 9.620487 10.522883 43 H 2.934088 4.300174 4.263563 5.301786 5.288129 44 H 9.792589 8.146963 10.498662 8.976885 10.127155 45 H 1.084553 3.401273 2.132554 3.871249 3.385743 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238598 3.322214 0.000000 34 H 9.840917 2.599027 1.779350 0.000000 35 H 8.278170 3.058740 4.261100 4.720126 0.000000 36 H 10.008291 2.496809 4.737946 4.537824 1.776506 37 H 9.099759 2.478570 4.893217 4.857083 1.774729 38 H 8.624245 4.034606 2.557307 3.475650 3.466683 39 H 10.472431 4.285679 4.507775 4.622800 3.501462 40 H 13.904303 4.514576 6.141123 4.681952 6.487729 41 H 12.955642 5.777833 6.575302 6.168834 5.545189 42 H 11.801417 4.751551 3.639197 2.544052 6.734004 43 H 6.629026 5.160643 4.661198 5.263368 5.932395 44 H 11.108743 6.907177 4.771610 5.186596 7.116751 45 H 4.584771 6.835441 5.986901 7.042351 6.638884 46 H 4.601055 5.573703 4.243857 5.789859 3.927019 47 H 2.673484 8.952204 7.712944 9.050913 8.152439 48 H 2.675298 8.048713 6.475187 8.136686 6.159135 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969444 4.807580 0.000000 39 H 3.114143 4.662161 2.413480 0.000000 40 H 5.007859 6.207949 6.026104 4.947820 0.000000 41 H 4.500187 6.268623 4.752593 2.497634 4.296163 42 H 6.248713 7.041160 4.525527 5.267218 4.289697 43 H 6.833325 5.630700 6.634536 8.310801 9.344175 44 H 7.180134 8.307867 3.719408 4.592663 6.800016 45 H 7.953109 6.665788 7.481903 9.286307 11.196306 46 H 5.601830 5.076252 4.192840 5.928586 9.423351 47 H 9.703421 8.498913 8.809580 10.713112 13.283076 48 H 7.904863 7.330864 6.277376 7.993173 11.847282 41 42 43 44 45 41 H 0.000000 42 H 6.055603 0.000000 43 H 10.456072 7.579642 0.000000 44 H 5.570353 4.163439 9.350238 0.000000 45 H 11.633143 9.333626 2.299847 10.315987 0.000000 46 H 8.415280 7.800365 4.763218 7.314330 4.292756 47 H 13.169179 11.201471 4.722867 11.469343 2.457478 48 H 10.449414 9.982906 6.317894 8.883970 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482006 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832991 0.0629036 0.0598305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6421480919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5999771491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2978 209. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000023 -0.000001769 -0.000001202 2 9 0.000000146 -0.000001405 -0.000000460 3 9 -0.000000184 0.000000916 -0.000000276 4 8 -0.000000019 0.000000993 0.000000200 5 7 -0.000000114 -0.000000455 0.000002128 6 7 -0.000000156 -0.000000374 -0.000000595 7 7 0.000000412 0.000000561 0.000001855 8 7 0.000000250 -0.000000831 0.000002624 9 7 -0.000000346 0.000001025 0.000000416 10 6 0.000000018 0.000000055 -0.000000105 11 6 0.000000113 -0.000000213 -0.000001007 12 6 0.000000089 -0.000000922 0.000000605 13 6 0.000000033 0.000000314 -0.000000122 14 6 -0.000000058 0.000000730 -0.000001633 15 6 0.000000328 -0.000000566 -0.000001042 16 6 0.000000166 -0.000000418 -0.000000097 17 6 -0.000000077 0.000001316 0.000000007 18 6 -0.000000144 -0.000000771 -0.000001100 19 6 -0.000000182 -0.000000314 -0.000000407 20 6 -0.000000180 0.000001510 -0.000000001 21 6 -0.000000305 -0.000000832 0.000001773 22 6 0.000000131 -0.000001609 -0.000000836 23 6 0.000000089 0.000000742 -0.000000241 24 6 0.000000104 -0.000000348 -0.000000563 25 6 -0.000000358 0.000000413 0.000002943 26 6 0.000000063 -0.000000884 -0.000000781 27 6 -0.000000118 0.000000626 0.000000009 28 6 0.000000006 -0.000000615 -0.000000463 29 6 -0.000000218 0.000001029 0.000000031 30 6 -0.000000339 0.000000278 0.000000114 31 6 0.000000724 0.000001139 -0.000000144 32 1 0.000000025 -0.000000832 -0.000001197 33 1 0.000000116 -0.000000763 0.000000804 34 1 0.000000068 -0.000001336 0.000000520 35 1 -0.000000123 0.000001133 -0.000001406 36 1 -0.000000107 0.000000911 -0.000001779 37 1 -0.000000020 0.000000379 -0.000002412 38 1 -0.000000016 0.000000860 0.000000981 39 1 -0.000000156 0.000001879 0.000000260 40 1 0.000000083 -0.000000812 -0.000000488 41 1 -0.000000144 0.000002228 0.000000179 42 1 0.000000115 -0.000001616 0.000001695 43 1 0.000000230 -0.000002264 -0.000000911 44 1 -0.000000032 0.000000761 0.000003349 45 1 0.000000125 -0.000001651 -0.000000968 46 1 -0.000000081 0.000001023 -0.000000006 47 1 0.000000119 -0.000000944 -0.000000633 48 1 -0.000000099 0.000001725 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000000934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000839 RMS 0.000000195 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 97 126 139 DE= 7.23D-11 DEPred=-1.45D-11 R=-4.98D+00 Trust test=-4.98D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.43920853D-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= 2.86019244D-03 Quartic linear search produced a step of -0.87532. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 -0.00000 0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 -0.00000 1.93308 A22 1.89763 0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11451 0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 0.00000 2.08226 A40 2.04187 0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 0.00000 -0.00000 0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 0.00000 -0.00000 0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10073 0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 -0.00000 0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.83086 -0.00000 0.00001 0.00000 0.00001 -2.83085 D6 -0.74551 0.00000 0.00001 0.00000 0.00001 -0.74550 D7 1.36990 0.00000 0.00001 0.00000 0.00001 1.36991 D8 3.03582 -0.00000 -0.00001 0.00000 -0.00001 3.03581 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 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0.00000 -0.00141 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 -0.00000 0.00000 -0.00000 -3.12981 D102 0.02598 -0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13166 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 0.00000 -0.00000 -0.00816 D108 3.13486 0.00000 -0.00000 -0.00000 -0.00000 3.13486 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.025472D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716909 2.594882 2 9 0 -3.549009 -0.961854 1.776668 3 9 0 -6.994119 -0.947330 -1.385846 4 8 0 -0.814749 0.224913 -1.275989 5 7 0 -2.101880 2.015401 0.698679 6 7 0 1.550922 -1.060928 0.252288 7 7 0 -1.836188 2.723530 -0.423196 8 7 0 -3.642066 3.569136 0.631608 9 7 0 8.616230 1.014812 -1.665523 10 6 0 -1.510491 -0.227567 -0.142394 11 6 0 -0.881043 -1.589897 0.279210 12 6 0 -1.350811 0.812430 0.994234 13 6 0 -2.997672 -0.432032 -0.467445 14 6 0 -0.814508 -2.562938 -0.902298 15 6 0 0.484308 -1.420854 0.894325 16 6 0 -3.942818 -0.785161 0.493560 17 6 0 -3.470376 -0.263547 -1.768787 18 6 0 2.651570 -0.990989 1.079621 19 6 0 -5.287142 -0.963876 0.218997 20 6 0 -4.810644 -0.433415 -2.097496 21 6 0 -3.185515 2.525991 1.302949 22 6 0 2.407045 -1.309714 2.386686 23 6 0 -5.697948 -0.780510 -1.092132 24 6 0 3.945290 -0.575430 0.504098 25 6 0 -2.786442 3.642793 -0.416298 26 6 0 5.143780 -0.717337 1.213532 27 6 0 3.977998 -0.023398 -0.781867 28 6 0 6.346635 -0.308154 0.660834 29 6 0 5.176098 0.387202 -1.344902 30 6 0 6.366430 0.248003 -0.623215 31 6 0 7.610776 0.672019 -1.200490 32 1 0 -1.537718 -2.008214 1.047565 33 1 0 -0.294311 1.072303 1.085235 34 1 0 -1.710194 0.424351 1.946353 35 1 0 -0.148934 -2.172599 -1.672756 36 1 0 -1.807677 -2.710421 -1.333208 37 1 0 -0.435162 -3.531238 -0.567388 38 1 0 -0.997091 1.175198 -1.371454 39 1 0 -2.754333 0.001163 -2.537047 40 1 0 -5.985201 -1.234223 1.000783 41 1 0 -5.166156 -0.300268 -3.111869 42 1 0 -3.593456 2.113632 2.214428 43 1 0 3.090652 -1.315336 3.222501 44 1 0 -2.856894 4.391234 -1.192070 45 1 0 5.146222 -1.162884 2.202338 46 1 0 3.049895 0.079676 -1.331670 47 1 0 7.271329 -0.422491 1.214948 48 1 0 5.194710 0.816547 -2.340207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743269 4.676590 0.000000 4 O 4.605412 4.266533 6.290535 0.000000 5 N 5.066736 3.481420 6.087447 2.960045 0.000000 6 N 2.560455 5.323800 8.701386 3.096033 4.796461 7 N 5.960397 4.621170 6.403605 2.830844 1.353013 8 N 7.148900 4.674366 5.975353 4.776660 2.188781 9 N 9.351762 12.796442 15.735667 9.472014 11.021276 10 C 3.851083 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123278 6.368281 2.390936 3.829435 12 C 3.658212 2.931273 6.372477 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418774 2.855208 14 C 3.924383 4.149436 6.405591 2.812785 5.018131 15 C 1.746808 4.154137 7.832642 3.017675 4.305171 16 C 5.227564 1.353762 3.587325 3.733145 3.357719 17 C 6.243756 3.614425 3.609843 2.744776 3.626951 18 C 2.535818 6.239704 9.955890 4.363793 5.637268 19 C 6.533469 2.333978 2.342982 4.863179 4.387720 20 C 7.389967 4.108542 2.353320 4.132244 4.599205 21 C 5.931048 3.538587 5.813694 4.191230 1.341681 22 C 1.716823 5.997308 10.136331 5.113729 5.851168 23 C 7.488393 3.588988 1.339461 4.989018 4.894469 24 C 3.983695 7.611391 11.107694 5.144631 6.581682 25 C 7.093376 5.156877 6.301888 4.038384 2.088110 26 C 4.710919 8.714441 12.415243 6.526073 7.760962 27 C 4.967477 8.005163 11.027502 4.824546 6.581310 28 C 6.084589 9.979788 13.511964 7.437800 8.762292 29 C 6.286458 9.364381 12.243236 5.993441 7.732802 30 C 6.762839 10.273224 13.435576 7.210824 8.751194 31 C 8.194579 11.665068 14.695564 8.437718 9.987353 32 H 2.779033 2.381544 6.067889 3.302794 4.077926 33 H 3.339766 3.899863 7.421090 2.562090 2.075130 34 H 3.327046 2.309025 6.395696 3.350386 2.059502 35 H 4.385491 4.992488 6.959896 2.519682 5.193943 36 H 4.792724 3.970018 5.478178 3.099252 5.152524 37 H 3.834280 4.668230 7.096926 3.841207 5.928413 38 H 5.211172 4.581479 6.361579 0.972319 2.492379 39 H 6.448614 4.490774 4.494517 2.324288 3.866881 40 H 6.940277 2.571228 2.606957 5.834924 5.072623 41 H 8.342750 5.191402 2.596015 4.751948 5.410396 42 H 5.805428 3.106803 5.822025 4.844738 2.128836 43 H 2.454234 6.804445 11.093913 6.153125 6.665274 44 H 8.042162 6.160193 6.756807 4.640650 3.128827 45 H 4.446120 8.707965 12.661335 7.039739 8.055897 46 H 4.891285 7.368316 10.096529 3.867773 5.866016 47 H 6.788082 10.848325 14.510086 8.485786 9.698810 48 H 7.106962 9.826697 12.352717 6.131573 7.994517 6 7 8 9 10 6 N 0.000000 7 N 5.123565 0.000000 8 N 6.967676 2.255851 0.000000 9 N 7.609551 10.663776 12.730562 0.000000 10 C 3.197267 2.982264 4.422403 10.315712 0.000000 11 C 2.488973 4.473402 5.862002 10.038161 1.558814 12 C 3.532706 2.428374 3.602885 10.317808 1.548875 13 C 4.647928 3.362822 4.199108 11.764840 1.535959 14 C 3.030571 5.405562 6.924614 10.115415 2.552607 15 C 1.295926 4.929146 6.480431 8.866422 2.545181 16 C 5.505947 4.193954 4.366854 12.869780 2.575183 17 C 5.471197 3.661122 4.525575 12.154461 2.547077 18 C 1.378694 6.016318 7.784942 6.865582 4.404417 19 C 6.838835 5.091018 4.839910 14.169347 3.864693 20 C 6.810637 4.649405 4.983372 13.511658 3.841328 21 C 6.033549 2.199837 1.321850 12.262817 3.532251 22 C 2.313114 6.493652 7.967133 7.770315 4.786896 23 C 7.377819 5.257277 5.110514 14.437716 4.329265 24 C 2.456036 6.720751 8.646483 5.390158 5.504953 25 C 6.433096 1.322148 1.354853 11.768083 4.084453 26 C 3.735060 7.952257 9.793038 4.831895 6.808652 27 C 2.834897 6.440420 8.542224 4.834452 5.529387 28 C 4.871595 8.793453 10.714868 3.509022 7.898488 29 C 4.217818 7.448498 9.580779 3.511581 6.821615 30 C 5.066451 8.570367 10.619535 2.595381 7.905900 31 C 6.468037 9.698351 11.763347 1.159612 9.226394 32 H 3.327088 4.964033 5.975629 10.936279 2.141834 33 H 2.940980 2.716486 4.200883 9.325649 2.162366 34 H 3.963684 3.304068 3.917954 10.955789 2.197212 35 H 2.798413 5.327317 7.104899 9.326722 2.824712 36 H 4.063842 5.509696 6.830689 11.074549 2.769643 37 H 3.273963 6.411379 7.882712 10.188237 3.500171 38 H 3.758878 2.000152 4.091344 9.619154 1.934404 39 H 5.238668 3.566880 4.853749 11.448875 2.708103 40 H 7.575185 5.908116 5.357129 15.012299 4.726863 41 H 7.550847 5.240325 5.595423 13.920328 4.710303 42 H 6.355506 3.227542 2.150854 12.858377 3.921041 43 H 3.355243 7.340116 8.712077 7.736561 5.803127 44 H 7.158288 2.101011 2.148986 11.969000 4.924220 45 H 4.091366 8.411402 10.104119 5.634151 7.119299 46 H 2.461060 5.629307 7.798278 5.654204 4.722912 47 H 5.835870 9.773834 11.635101 3.488798 8.888236 48 H 4.850065 7.532930 9.720959 3.493037 7.133041 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892266 3.867347 2.493819 0.000000 16 C 3.173014 3.085689 1.393390 3.859435 4.490453 17 C 3.557829 3.644800 1.394750 3.618237 4.906226 18 C 3.671335 4.390748 5.883858 4.291005 2.217238 19 C 4.450758 4.387592 2.448620 4.880447 5.828768 20 C 4.735815 4.804307 2.438019 4.683211 6.161375 21 C 4.826921 2.529375 3.452459 6.031748 5.404828 22 C 3.915543 4.534743 6.174735 4.771414 2.436475 23 C 5.073289 5.078186 2.793414 5.202025 6.525054 24 C 4.936923 5.496824 7.012073 5.346383 3.584050 25 C 5.612070 3.472980 4.080616 6.529610 6.168959 26 C 6.158962 6.675926 8.318072 6.586667 4.723082 27 C 5.214411 5.678851 6.994699 5.425116 4.119269 28 C 7.350363 7.785727 9.412993 7.668729 5.971558 29 C 6.575379 6.946432 8.261451 6.692278 5.504189 30 C 7.531143 7.905095 9.390054 7.716550 6.299792 31 C 8.911608 9.227490 10.690905 9.029910 7.717183 32 H 1.093884 2.827333 2.628892 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175628 2.618879 34 H 2.743001 1.089171 2.866603 4.223856 3.054076 35 H 2.164646 4.179442 3.549317 1.090393 2.748821 36 H 2.171201 4.246903 2.712321 1.092620 3.446459 37 H 2.164334 4.705797 4.022627 1.092554 2.726858 38 H 3.222408 2.419338 2.720798 3.771883 3.750704 39 H 3.737913 3.885611 2.128408 3.606929 4.928006 40 H 5.167166 5.066202 3.424111 5.667739 6.473076 41 H 5.614691 5.714459 3.422377 5.379472 7.016627 42 H 4.981805 2.865564 3.745371 6.269517 5.555486 43 H 4.951031 5.405475 7.173815 5.815561 3.496365 44 H 6.468584 4.456013 4.879425 7.253676 7.021185 45 H 6.341032 6.897305 8.601447 6.865073 4.848803 46 H 4.564502 5.031200 6.130399 4.701210 3.713338 47 H 8.288523 8.712924 10.405908 8.628152 6.867546 48 H 7.040389 7.345907 8.495958 7.042670 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623579 6.791232 0.000000 19 C 1.383666 2.782515 7.985272 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491754 4.159114 6.818401 4.215562 4.791883 22 C 6.646792 7.273686 1.367406 8.001187 8.542296 23 C 2.365358 2.384783 8.629905 1.386162 1.385113 24 C 7.890903 7.762434 1.475678 9.244998 9.135362 25 C 4.666029 4.190045 7.299431 5.280010 4.851730 26 C 9.115329 9.127094 2.510762 10.481127 10.494478 27 C 8.058929 7.517311 2.482092 9.366379 8.896023 28 C 10.301863 10.113296 3.780893 11.660617 11.493866 29 C 9.375981 8.681282 3.761776 10.665392 10.048623 30 C 10.420903 9.916490 4.270238 11.746648 11.294460 31 C 11.767699 11.135088 5.705981 13.078509 12.502731 32 H 2.754503 3.835476 4.311138 3.979366 4.804524 33 H 4.136648 4.474073 3.596585 5.461205 5.726624 34 H 2.925430 4.168179 4.666840 4.207790 5.167327 35 H 4.583827 3.832190 4.100561 5.607221 4.993667 36 H 3.406249 2.990233 5.353790 4.191233 3.845348 37 H 4.579323 4.618841 4.323589 5.545400 5.575175 38 H 3.999825 2.888772 4.900292 5.050715 4.202138 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864851 8.640555 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389166 4.640273 7.065891 4.039973 5.153803 43 H 7.562930 8.310614 2.211319 8.906851 9.566119 44 H 5.551184 4.730322 8.029451 6.047679 5.283386 45 H 9.255985 9.530184 2.741046 10.622069 10.870137 46 H 7.278561 6.543914 2.668203 8.543990 7.914406 47 H 11.243177 11.149537 4.656573 12.609529 12.527828 48 H 9.700007 8.750819 4.629251 10.935660 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867594 0.000000 23 C 4.793921 8.835900 0.000000 24 C 7.816992 2.539589 9.776607 0.000000 25 C 2.088616 7.704307 5.338467 7.997296 0.000000 26 C 8.938922 3.035938 11.084364 1.399933 9.195407 27 C 7.884273 3.763274 9.710479 1.399827 7.702743 28 C 9.965269 4.416114 12.180640 2.421252 10.009161 29 C 9.027852 4.946911 10.939484 2.420815 8.652354 30 C 10.006948 5.211787 12.117216 2.794780 9.764348 31 C 11.236740 6.623739 13.388193 4.230548 10.841707 32 H 4.831094 4.224015 4.836639 5.693119 5.969597 33 H 3.243404 3.829504 6.113357 4.585517 3.882362 34 H 2.647156 4.489156 5.156187 5.921499 4.135070 35 H 6.336591 4.874081 5.750355 4.904316 6.507989 36 H 6.022272 5.793399 4.349353 6.405506 6.493229 37 H 6.910327 4.662603 5.961440 5.391961 7.551031 38 H 3.710293 5.646817 5.099105 5.568619 3.194233 39 H 4.615868 7.252680 3.371003 7.380106 4.214270 40 H 4.697739 8.506245 2.160709 9.964705 6.002121 41 H 5.603686 9.413101 2.143075 9.806599 5.336373 42 H 1.080393 6.910497 4.872195 8.184679 3.148067 43 H 7.604653 1.079786 9.805181 2.944076 8.506712 44 H 3.132450 8.545019 5.901568 8.591533 1.080254 45 H 9.156121 2.749298 11.340007 2.161333 9.637372 46 H 7.197640 4.021173 8.793296 2.144979 6.899025 47 H 10.864939 5.081476 13.177744 3.404591 10.970245 48 H 9.296395 5.885200 11.079633 3.404221 8.682619 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807079 6.140802 8.074825 7.519125 8.387943 33 H 5.726440 4.789495 6.796172 6.024974 6.925587 34 H 6.986947 6.324491 8.191558 7.632480 8.477360 35 H 6.201715 4.737544 7.149421 5.917435 7.029283 36 H 7.666878 6.402976 8.731546 7.639929 8.721949 37 H 6.497254 5.641536 7.608520 6.888029 7.781224 38 H 6.926336 5.151286 7.762786 6.223335 7.459289 39 H 8.772871 6.957409 9.651411 8.028821 9.322661 40 H 11.143009 10.193590 12.371231 11.519802 12.545802 41 H 11.188290 9.440398 12.115185 10.514609 11.810781 42 H 9.238802 8.418527 10.348145 9.620523 10.522933 43 H 2.934091 4.300169 4.263564 5.301781 5.288127 44 H 9.792610 8.146962 10.498688 8.976892 10.127175 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238639 3.322208 0.000000 34 H 9.840957 2.599027 1.779351 0.000000 35 H 8.278163 3.058740 4.261108 4.720130 0.000000 36 H 10.008285 2.496808 4.737947 4.537820 1.776506 37 H 9.099742 2.478569 4.893219 4.857086 1.774729 38 H 8.624256 4.034606 2.557305 3.475648 3.466684 39 H 10.472436 4.285696 4.507768 4.622790 3.501478 40 H 13.904314 4.514571 6.141125 4.681950 6.487709 41 H 12.955644 5.777849 6.575295 6.168822 5.545195 42 H 11.801471 4.751552 3.639203 2.544054 6.733996 43 H 6.629023 5.160643 4.661191 5.263382 5.932399 44 H 11.108769 6.907180 4.771609 5.186596 7.116742 45 H 4.584772 6.835433 5.986935 7.042392 6.638867 46 H 4.601056 5.573709 4.243873 5.789877 3.927033 47 H 2.673484 8.952198 7.712986 9.050958 8.152424 48 H 2.675298 8.048718 6.475216 8.136713 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807580 0.000000 39 H 3.114173 4.662185 2.413476 0.000000 40 H 5.007831 6.207928 6.026115 4.947820 0.000000 41 H 4.500206 6.268640 4.752594 2.497633 4.296163 42 H 6.248697 7.041156 4.525519 5.267178 4.289699 43 H 6.833328 5.630706 6.634518 8.310801 9.344181 44 H 7.180131 8.307863 3.719400 4.592625 6.800050 45 H 7.953092 6.665759 7.481905 9.286310 11.196312 46 H 5.601843 5.076263 4.192833 5.928589 9.423355 47 H 9.703405 8.498885 8.809589 10.713116 13.283086 48 H 7.904870 7.330865 6.277380 7.993177 11.847290 41 42 43 44 45 41 H 0.000000 42 H 6.055555 0.000000 43 H 10.456074 7.579666 0.000000 44 H 5.570324 4.163439 9.350224 0.000000 45 H 11.633145 9.333685 2.299857 10.316012 0.000000 46 H 8.415282 7.800378 4.763212 7.314314 4.292756 47 H 13.169181 11.201537 4.722870 11.469377 2.457478 48 H 10.449415 9.982934 6.317888 8.883970 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416465879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994756415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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= 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000100 -0.000001775 -0.000001176 2 9 0.000000103 -0.000001316 -0.000000423 3 9 -0.000000036 0.000000919 -0.000000235 4 8 -0.000000042 0.000000953 0.000000296 5 7 0.000000015 -0.000000521 0.000001536 6 7 -0.000000024 -0.000000326 -0.000000791 7 7 0.000000090 0.000000410 0.000002154 8 7 -0.000000059 -0.000000545 0.000002800 9 7 -0.000000061 0.000001130 0.000000324 10 6 -0.000000003 0.000000109 -0.000000095 11 6 0.000000032 -0.000000275 -0.000000970 12 6 0.000000053 -0.000000705 0.000000705 13 6 -0.000000028 0.000000352 -0.000000156 14 6 -0.000000021 0.000000606 -0.000001737 15 6 0.000000108 -0.000000608 -0.000000954 16 6 0.000000065 -0.000000339 -0.000000231 17 6 -0.000000108 0.000001249 0.000000065 18 6 -0.000000021 -0.000000752 -0.000000817 19 6 0.000000046 -0.000000261 -0.000000263 20 6 -0.000000049 0.000001490 0.000000018 21 6 -0.000000005 -0.000000955 0.000002028 22 6 0.000000116 -0.000001676 -0.000000897 23 6 -0.000000143 0.000000743 -0.000000331 24 6 0.000000072 -0.000000348 -0.000000515 25 6 0.000000010 0.000000198 0.000002732 26 6 0.000000136 -0.000000876 -0.000000688 27 6 -0.000000035 0.000000635 -0.000000220 28 6 0.000000046 -0.000000524 -0.000000548 29 6 -0.000000024 0.000000981 0.000000147 30 6 0.000000016 0.000000444 -0.000000121 31 6 -0.000000207 0.000000833 0.000000231 32 1 0.000000054 -0.000000757 -0.000001267 33 1 0.000000055 -0.000000781 0.000000849 34 1 0.000000082 -0.000001421 0.000000470 35 1 -0.000000091 0.000001159 -0.000001439 36 1 -0.000000042 0.000000920 -0.000001743 37 1 -0.000000026 0.000000398 -0.000002395 38 1 -0.000000079 0.000000889 0.000000965 39 1 -0.000000147 0.000001804 0.000000250 40 1 0.000000036 -0.000000782 -0.000000485 41 1 -0.000000167 0.000002187 0.000000137 42 1 0.000000098 -0.000001581 0.000001710 43 1 0.000000192 -0.000002260 -0.000000996 44 1 -0.000000064 0.000000823 0.000003327 45 1 0.000000112 -0.000001600 -0.000001030 46 1 -0.000000076 0.000000990 0.000000006 47 1 0.000000056 -0.000000919 -0.000000630 48 1 -0.000000136 0.000001683 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000101 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= -7.69D-11 DEPred=-1.03D-10 R= 7.49D-01 Trust test= 7.49D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.17860931D-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= 2.86019199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.253995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716852 2.594898 2 9 0 -3.549016 -0.961875 1.776661 3 9 0 -6.994106 -0.947368 -1.385876 4 8 0 -0.814748 0.224938 -1.275971 5 7 0 -2.101911 2.015407 0.698691 6 7 0 1.550930 -1.060914 0.252293 7 7 0 -1.836213 2.723543 -0.423179 8 7 0 -3.642115 3.569124 0.631606 9 7 0 8.616255 1.014733 -1.665552 10 6 0 -1.510494 -0.227552 -0.142383 11 6 0 -0.881036 -1.589878 0.279221 12 6 0 -1.350833 0.812443 0.994249 13 6 0 -2.997670 -0.432030 -0.467445 14 6 0 -0.814495 -2.562918 -0.902287 15 6 0 0.484314 -1.420825 0.894335 16 6 0 -3.942819 -0.785177 0.493552 17 6 0 -3.470369 -0.263539 -1.768789 18 6 0 2.651577 -0.990965 1.079625 19 6 0 -5.287140 -0.963907 0.218978 20 6 0 -4.810633 -0.433419 -2.097507 21 6 0 -3.185559 2.525982 1.302949 22 6 0 2.407050 -1.309665 2.386697 23 6 0 -5.697938 -0.780534 -1.092152 24 6 0 3.945300 -0.575425 0.504096 25 6 0 -2.786479 3.642794 -0.416290 26 6 0 5.143794 -0.717372 1.213516 27 6 0 3.978007 -0.023373 -0.781861 28 6 0 6.346653 -0.308209 0.660811 29 6 0 5.176110 0.387207 -1.344902 30 6 0 6.366447 0.247967 -0.623230 31 6 0 7.610797 0.671960 -1.200513 32 1 0 -1.537708 -2.008200 1.047577 33 1 0 -0.294337 1.072326 1.085261 34 1 0 -1.710220 0.424357 1.946364 35 1 0 -0.148925 -2.172575 -1.672745 36 1 0 -1.807663 -2.710410 -1.333194 37 1 0 -0.435140 -3.531215 -0.567377 38 1 0 -0.997095 1.175222 -1.371433 39 1 0 -2.754324 0.001185 -2.537042 40 1 0 -5.985200 -1.234268 1.000758 41 1 0 -5.166140 -0.300268 -3.111882 42 1 0 -3.593506 2.113616 2.214423 43 1 0 3.090657 -1.315273 3.222511 44 1 0 -2.856930 4.391237 -1.192060 45 1 0 5.146236 -1.162936 2.202313 46 1 0 3.049901 0.079730 -1.331652 47 1 0 7.271351 -0.422578 1.214912 48 1 0 5.194722 0.816567 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066720 3.481429 6.087448 2.960044 0.000000 6 N 2.560455 5.323810 8.701386 3.096035 4.796485 7 N 5.960376 4.621179 6.403611 2.830843 1.353013 8 N 7.148887 4.674374 5.975347 4.776655 2.188781 9 N 9.351761 12.796469 15.735674 9.472031 11.021347 10 C 3.851074 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368280 2.390936 3.829436 12 C 3.658197 2.931276 6.372476 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149422 6.405580 2.812789 5.018131 15 C 1.746808 4.154140 7.832642 3.017669 4.305175 16 C 5.227565 1.353762 3.587325 3.733146 3.357723 17 C 6.243754 3.614425 3.609843 2.744777 3.626945 18 C 2.535818 6.239717 9.955893 4.363790 5.637290 19 C 6.533472 2.333978 2.342982 4.863179 4.387723 20 C 7.389968 4.108542 2.353320 4.132245 4.599200 21 C 5.931036 3.538595 5.813688 4.191227 1.341681 22 C 1.716823 5.997318 10.136335 5.113719 5.851171 23 C 7.488396 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611408 11.107697 5.144635 6.581720 25 C 7.093358 5.156886 6.301889 4.038380 2.088110 26 C 4.710919 8.714463 12.415246 6.526079 7.761016 27 C 4.967476 8.005179 11.027505 4.824552 6.581342 28 C 6.084588 9.979813 13.511969 7.437811 8.762355 29 C 6.286457 9.364401 12.243240 5.993452 7.732846 30 C 6.762838 10.273247 13.435581 7.210836 8.751252 31 C 8.194578 11.665094 14.695570 8.437733 9.987419 32 H 2.779035 2.381537 6.067894 3.302795 4.077924 33 H 3.339742 3.899865 7.421091 2.562091 2.075130 34 H 3.327037 2.309028 6.395694 3.350386 2.059503 35 H 4.385498 4.992475 6.959879 2.519685 5.193944 36 H 4.792731 3.969998 5.478164 3.099262 5.152523 37 H 3.834295 4.668217 7.096918 3.841210 5.928413 38 H 5.211153 4.581482 6.361582 0.972319 2.492377 39 H 6.448611 4.490774 4.494517 2.324290 3.866873 40 H 6.940283 2.571228 2.606957 5.834925 5.072629 41 H 8.342751 5.191402 2.596015 4.751949 5.410389 42 H 5.805421 3.106809 5.822014 4.844734 2.128836 43 H 2.454235 6.804457 11.093919 6.153112 6.665273 44 H 8.042142 6.160203 6.756810 4.640646 3.128827 45 H 4.446119 8.707985 12.661337 7.039743 8.055953 46 H 4.891284 7.368327 10.096531 3.867776 5.866029 47 H 6.788082 10.848352 14.510091 8.485798 9.698881 48 H 7.106960 9.826716 12.352721 6.131585 7.994556 6 7 8 9 10 6 N 0.000000 7 N 5.123584 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609551 10.663846 12.730651 0.000000 10 C 3.197276 2.982264 4.422399 10.315734 0.000000 11 C 2.488973 4.473403 5.861999 10.038161 1.558814 12 C 3.532731 2.428374 3.602884 10.317864 1.548875 13 C 4.647933 3.362823 4.199101 11.764856 1.535959 14 C 3.030562 5.405564 6.924609 10.115395 2.552607 15 C 1.295926 4.929146 6.480435 8.866422 2.545181 16 C 5.505953 4.193961 4.366855 12.869800 2.575183 17 C 5.471199 3.661119 4.525561 12.154469 2.547077 18 C 1.378694 6.016332 7.784966 6.865581 4.404423 19 C 6.838838 5.091026 4.839911 14.169363 3.864693 20 C 6.810637 4.649404 4.983357 13.511663 3.841328 21 C 6.033575 2.199837 1.321850 12.262899 3.532249 22 C 2.313115 6.493646 7.967140 7.770314 4.786895 23 C 7.377820 5.257281 5.110507 14.437725 4.329266 24 C 2.456036 6.720782 8.646526 5.390157 5.504965 25 C 6.433116 1.322148 1.354853 11.768165 4.084451 26 C 3.735056 7.952305 9.793103 4.831894 6.808666 27 C 2.834902 6.440446 8.542258 4.834451 5.529400 28 C 4.871593 8.793512 10.714945 3.509022 7.898505 29 C 4.217821 7.448538 9.580829 3.511581 6.821632 30 C 5.066451 8.570422 10.619605 2.595380 7.905918 31 C 6.468036 9.698414 11.763429 1.159612 9.226414 32 H 3.327088 4.964032 5.975626 10.936277 2.141834 33 H 2.941013 2.716485 4.200884 9.325714 2.162367 34 H 3.963711 3.304068 3.917954 10.955847 2.197212 35 H 2.798404 5.327318 7.104893 9.326702 2.824711 36 H 4.063835 5.509700 6.830681 11.074530 2.769643 37 H 3.273945 6.411380 7.882707 10.188198 3.500171 38 H 3.758885 2.000151 4.091340 9.619187 1.934404 39 H 5.238669 3.566873 4.853730 11.448880 2.708104 40 H 7.575189 5.908126 5.357135 15.012318 4.726863 41 H 7.550846 5.240321 5.595404 13.920327 4.710303 42 H 6.355534 3.227543 2.150854 12.858460 3.921038 43 H 3.355244 7.340105 8.712080 7.736558 5.803124 44 H 7.158305 2.101011 2.148986 11.969083 4.924218 45 H 4.091359 8.411452 10.104188 5.634151 7.119312 46 H 2.461069 5.629314 7.798290 5.654204 4.722921 47 H 5.835865 9.773901 11.635191 3.488797 8.888255 48 H 4.850070 7.532965 9.721002 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859422 4.490455 17 C 3.557832 3.644797 1.394750 3.618237 4.906226 18 C 3.671335 4.390770 5.883862 4.290998 2.217238 19 C 4.450755 4.387593 2.448620 4.880433 5.828770 20 C 4.735817 4.804304 2.438019 4.683208 6.161376 21 C 4.826920 2.529375 3.452453 6.031743 5.404834 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073288 5.078186 2.793414 5.202015 6.525056 24 C 4.936922 5.496858 7.012082 5.346372 3.584050 25 C 5.612068 3.472980 4.080614 6.529608 6.168960 26 C 6.158957 6.675971 8.318082 6.586643 4.723079 27 C 5.214416 5.678881 6.994707 5.425114 4.119271 28 C 7.350359 7.785778 9.413006 7.668704 5.971555 29 C 6.575383 6.946470 8.261463 6.692271 5.504191 30 C 7.531143 7.905143 9.390067 7.716533 6.299791 31 C 8.911608 9.227542 10.690920 9.029890 7.717182 32 H 1.093884 2.827329 2.628896 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175633 2.618884 34 H 2.743002 1.089171 2.866601 4.223855 3.054087 35 H 2.164646 4.179446 3.549309 1.090393 2.748822 36 H 2.171201 4.246902 2.712316 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720800 3.771887 3.750699 39 H 3.737917 3.885607 2.128409 3.606936 4.928006 40 H 5.167162 5.066204 3.424111 5.667722 6.473078 41 H 5.614694 5.714455 3.422377 5.379471 7.016627 42 H 4.981804 2.865564 3.745363 6.269510 5.555495 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468583 4.456012 4.879424 7.253674 7.021184 45 H 6.341023 6.897350 8.601456 6.865042 4.848797 46 H 4.564511 5.031216 6.130405 4.701223 3.713343 47 H 8.288517 8.712980 10.405922 8.628122 6.867542 48 H 7.040396 7.345941 8.495969 7.042670 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491754 4.159101 6.818428 4.215561 4.791870 22 C 6.646798 7.273685 1.367406 8.001194 8.542296 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890915 7.762436 1.475678 9.245007 9.135363 25 C 4.666033 4.190036 7.299448 5.280015 4.851722 26 C 9.115344 9.127097 2.510762 10.481138 10.494480 27 C 8.058940 7.517314 2.482092 9.366388 8.896024 28 C 10.301879 10.113302 3.780892 11.660630 11.493869 29 C 9.375995 8.681287 3.761776 10.665403 10.048626 30 C 10.420920 9.916496 4.270238 11.746661 11.294463 31 C 11.767717 11.135095 5.705980 13.078524 12.502735 32 H 2.754503 3.835484 4.311138 3.979367 4.804531 33 H 4.136649 4.474071 3.596611 5.461206 5.726623 34 H 2.925430 4.168175 4.666868 4.207789 5.167323 35 H 4.583813 3.832183 4.100556 5.607204 4.993656 36 H 3.406232 2.990236 5.353785 4.191214 3.845346 37 H 4.579313 4.618843 4.323576 5.545388 5.575175 38 H 3.999828 2.888773 4.900293 5.050719 4.202140 39 H 3.348938 1.083056 6.579393 3.865514 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389162 4.640259 7.065922 4.039968 5.153787 43 H 7.562937 8.310613 2.211318 8.906860 9.566119 44 H 5.551190 4.730313 8.029465 6.047686 5.283379 45 H 9.255998 9.530186 2.741044 10.622079 10.870137 46 H 7.278569 6.543916 2.668203 8.543996 7.914407 47 H 11.243196 11.149543 4.656573 12.609544 12.527831 48 H 9.700020 8.750825 4.629251 10.935671 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793914 8.835904 0.000000 24 C 7.817036 2.539588 9.776611 0.000000 25 C 2.088616 7.704305 5.338466 7.997332 0.000000 26 C 8.938986 3.035940 11.084370 1.399933 9.195463 27 C 7.884309 3.763271 9.710484 1.399827 7.702772 28 C 9.965343 4.416115 12.180647 2.421252 10.009229 29 C 9.027901 4.946907 10.939490 2.420815 8.652398 30 C 10.007015 5.211785 12.117224 2.794780 9.764411 31 C 11.236816 6.623737 13.388201 4.230547 10.841781 32 H 4.831091 4.224016 4.836643 5.693118 5.969595 33 H 3.243405 3.829504 6.113357 4.585559 3.882362 34 H 2.647156 4.489169 5.156185 5.921538 4.135070 35 H 6.336587 4.874083 5.750340 4.904305 6.507986 36 H 6.022264 5.793400 4.349341 6.405496 6.493227 37 H 6.910324 4.662604 5.961433 5.391939 7.551029 38 H 3.710290 5.646805 5.099109 5.568630 3.194230 39 H 4.615853 7.252676 3.371002 7.380106 4.214255 40 H 4.697743 8.506254 2.160709 9.964716 6.002131 41 H 5.603670 9.413100 2.143075 9.806597 5.336360 42 H 1.080393 6.910514 4.872185 8.184726 3.148067 43 H 7.604660 1.079786 9.805186 2.944074 8.506705 44 H 3.132450 8.545014 5.901570 8.591566 1.080254 45 H 9.156189 2.749303 11.340011 2.161333 9.637431 46 H 7.197655 4.021168 8.793299 2.144979 6.899032 47 H 10.865023 5.081479 13.177752 3.404590 10.970324 48 H 9.296438 5.885196 11.079639 3.404221 8.682658 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519128 8.387941 33 H 5.726494 4.789532 6.796233 6.025020 6.925645 34 H 6.986997 6.324524 8.191612 7.632520 8.477411 35 H 6.201693 4.737543 7.149397 5.917429 7.029266 36 H 7.666857 6.402977 8.731523 7.639925 8.721934 37 H 6.497214 5.641527 7.608477 6.888011 7.781191 38 H 6.926355 5.151298 7.762810 6.223354 7.459314 39 H 8.772871 6.957409 9.651413 8.028823 9.322663 40 H 11.143022 10.193600 12.371247 11.519815 12.545818 41 H 11.188287 9.440396 12.115183 10.514608 11.810779 42 H 9.238870 8.418565 10.348222 9.620574 10.523002 43 H 2.934096 4.300162 4.263567 5.301775 5.288124 44 H 9.792664 8.146988 10.498756 8.976935 10.127238 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238701 3.322203 0.000000 34 H 9.841012 2.599022 1.779351 0.000000 35 H 8.278144 3.058740 4.261117 4.720133 0.000000 36 H 10.008268 2.496807 4.737950 4.537815 1.776506 37 H 9.099706 2.478570 4.893223 4.857086 1.774729 38 H 8.624285 4.034606 2.557304 3.475648 3.466687 39 H 10.472440 4.285706 4.507767 4.622787 3.501477 40 H 13.904331 4.514570 6.141127 4.681950 6.487691 41 H 12.955643 5.777858 6.575294 6.168818 5.545186 42 H 11.801549 4.751547 3.639204 2.544055 6.733991 43 H 6.629020 5.160645 4.661186 5.263391 5.932402 44 H 11.108844 6.907178 4.771608 5.186597 7.116739 45 H 4.584772 6.835422 5.986988 7.042443 6.638839 46 H 4.601056 5.573718 4.243894 5.789897 3.927048 47 H 2.673484 8.952191 7.713052 9.051019 8.152395 48 H 2.675298 8.048724 6.475258 8.136749 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807583 0.000000 39 H 3.114187 4.662193 2.413475 0.000000 40 H 5.007808 6.207912 6.026120 4.947820 0.000000 41 H 4.500209 6.268643 4.752595 2.497633 4.296163 42 H 6.248684 7.041151 4.525516 5.267163 4.289699 43 H 6.833330 5.630710 6.634502 8.310795 9.344192 44 H 7.180130 8.307861 3.719397 4.592610 6.800061 45 H 7.953062 6.665709 7.481922 9.286308 11.196324 46 H 5.601858 5.076273 4.192834 5.928588 9.423362 47 H 9.703376 8.498834 8.809617 10.713118 13.283103 48 H 7.904873 7.330856 6.277399 7.993180 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055537 0.000000 43 H 10.456073 7.579680 0.000000 44 H 5.570313 4.163439 9.350213 0.000000 45 H 11.633140 9.333757 2.299873 10.316069 0.000000 46 H 8.415280 7.800396 4.763202 7.314317 4.292755 47 H 13.169179 11.201625 4.722876 11.469455 2.457479 48 H 10.449414 9.982979 6.317879 8.884007 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407226021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985516527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3590 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3419 3145. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000057 -0.000001846 -0.000001193 2 9 0.000000064 -0.000001268 -0.000000499 3 9 -0.000000041 0.000000949 -0.000000231 4 8 0.000000002 0.000000819 0.000000249 5 7 0.000000098 -0.000000663 0.000001799 6 7 -0.000000044 -0.000000198 -0.000000668 7 7 0.000000055 0.000000207 0.000001985 8 7 0.000000174 -0.000000509 0.000002732 9 7 -0.000000170 0.000001210 0.000000376 10 6 0.000000019 0.000000076 0.000000019 11 6 0.000000010 -0.000000199 -0.000000964 12 6 0.000000068 -0.000000718 0.000000664 13 6 -0.000000020 0.000000306 -0.000000123 14 6 -0.000000013 0.000000584 -0.000001755 15 6 0.000000194 -0.000000602 -0.000001009 16 6 -0.000000039 -0.000000432 -0.000000115 17 6 -0.000000124 0.000001249 0.000000010 18 6 -0.000000127 -0.000000716 -0.000000924 19 6 0.000000070 -0.000000171 -0.000000342 20 6 -0.000000153 0.000001443 0.000000025 21 6 -0.000000012 -0.000000823 0.000001812 22 6 0.000000206 -0.000001780 -0.000000897 23 6 -0.000000059 0.000000757 -0.000000214 24 6 0.000000048 -0.000000355 -0.000000531 25 6 -0.000000328 0.000000434 0.000002978 26 6 0.000000157 -0.000000870 -0.000000684 27 6 -0.000000072 0.000000582 -0.000000234 28 6 -0.000000023 -0.000000514 -0.000000342 29 6 -0.000000139 0.000000920 0.000000089 30 6 -0.000000077 0.000000480 -0.000000110 31 6 0.000000155 0.000000843 0.000000079 32 1 0.000000069 -0.000000752 -0.000001263 33 1 0.000000088 -0.000000804 0.000000849 34 1 0.000000080 -0.000001388 0.000000458 35 1 -0.000000077 0.000001169 -0.000001453 36 1 -0.000000058 0.000000918 -0.000001753 37 1 -0.000000030 0.000000397 -0.000002399 38 1 -0.000000127 0.000000955 0.000000955 39 1 -0.000000071 0.000001781 0.000000212 40 1 0.000000058 -0.000000731 -0.000000506 41 1 -0.000000160 0.000002164 0.000000114 42 1 0.000000119 -0.000001566 0.000001724 43 1 0.000000207 -0.000002287 -0.000000998 44 1 -0.000000042 0.000000783 0.000003332 45 1 0.000000101 -0.000001560 -0.000000991 46 1 -0.000000054 0.000000904 -0.000000023 47 1 0.000000080 -0.000000834 -0.000000587 48 1 -0.000000117 0.000001656 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000000918 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 0.000000043 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.96D-11 DEPred=-4.25D-11 R=-6.95D-01 Trust test=-6.95D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.01390024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86019183D-03 Quartic linear search produced a step of -0.78844. Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 -0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 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0.00000 -3.14113 D83 3.13423 0.00000 0.00000 -0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 -0.00000 -0.00000 -0.00001 -3.12287 D87 3.13061 -0.00000 -0.00000 0.00000 0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 0.00000 -0.00000 0.00373 D89 -2.93237 -0.00000 -0.00003 -0.00001 -0.00004 -2.93241 D90 0.21104 -0.00000 -0.00003 -0.00001 -0.00004 0.21100 D91 0.22475 -0.00000 -0.00003 -0.00001 -0.00005 0.22470 D92 -2.91503 -0.00000 -0.00003 -0.00002 -0.00005 -2.91508 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 -0.00000 0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.052269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716914 2.594883 2 9 0 -3.549006 -0.961861 1.776668 3 9 0 -6.994116 -0.947343 -1.385847 4 8 0 -0.814750 0.224920 -1.275986 5 7 0 -2.101886 2.015405 0.698678 6 7 0 1.550922 -1.060914 0.252293 7 7 0 -1.836190 2.723536 -0.423195 8 7 0 -3.642082 3.569131 0.631597 9 7 0 8.616235 1.014790 -1.665532 10 6 0 -1.510492 -0.227561 -0.142392 11 6 0 -0.881041 -1.589891 0.279213 12 6 0 -1.350815 0.812436 0.994236 13 6 0 -2.997671 -0.432029 -0.467444 14 6 0 -0.814503 -2.562932 -0.902295 15 6 0 0.484309 -1.420846 0.894329 16 6 0 -3.942817 -0.785166 0.493561 17 6 0 -3.470377 -0.263540 -1.768785 18 6 0 2.651572 -0.990983 1.079624 19 6 0 -5.287140 -0.963887 0.218997 20 6 0 -4.810644 -0.433413 -2.097494 21 6 0 -3.185529 2.525988 1.302940 22 6 0 2.407049 -1.309719 2.386687 23 6 0 -5.697946 -0.780517 -1.092132 24 6 0 3.945292 -0.575425 0.504100 25 6 0 -2.786450 3.642793 -0.416303 26 6 0 5.143783 -0.717340 1.213531 27 6 0 3.977999 -0.023390 -0.781864 28 6 0 6.346639 -0.308164 0.660830 29 6 0 5.176100 0.387204 -1.344900 30 6 0 6.366434 0.247996 -0.623218 31 6 0 7.610781 0.672003 -1.200496 32 1 0 -1.537716 -2.008208 1.047568 33 1 0 -0.294316 1.072311 1.085240 34 1 0 -1.710200 0.424356 1.946354 35 1 0 -0.148925 -2.172595 -1.672749 36 1 0 -1.807670 -2.710413 -1.333209 37 1 0 -0.435161 -3.531233 -0.567383 38 1 0 -0.997095 1.175205 -1.371452 39 1 0 -2.754334 0.001176 -2.537043 40 1 0 -5.985197 -1.234240 1.000781 41 1 0 -5.166156 -0.300264 -3.111867 42 1 0 -3.593474 2.113627 2.214417 43 1 0 3.090659 -1.315352 3.222499 44 1 0 -2.856901 4.391234 -1.192075 45 1 0 5.146225 -1.162890 2.202336 46 1 0 3.049896 0.079690 -1.331664 47 1 0 7.271334 -0.422509 1.214941 48 1 0 5.194712 0.816552 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605418 4.266533 6.290535 0.000000 5 N 5.066750 3.481427 6.087449 2.960044 0.000000 6 N 2.560455 5.323795 8.701383 3.096031 4.796458 7 N 5.960408 4.621178 6.403613 2.830843 1.353013 8 N 7.148916 4.674370 5.975345 4.776654 2.188782 9 N 9.351762 12.796444 15.735668 9.472018 11.021291 10 C 3.851090 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123273 6.368279 2.390937 3.829435 12 C 3.658225 2.931275 6.372477 2.405504 1.448654 13 C 5.009068 2.370808 4.132866 2.418774 2.855207 14 C 3.924378 4.149430 6.405588 2.812786 5.018131 15 C 1.746808 4.154133 7.832640 3.017676 4.305172 16 C 5.227567 1.353762 3.587325 3.733145 3.357722 17 C 6.243761 3.614425 3.609843 2.744776 3.626946 18 C 2.535818 6.239702 9.955890 4.363795 5.637274 19 C 6.533470 2.333978 2.342982 4.863179 4.387723 20 C 7.389971 4.108542 2.353320 4.132245 4.599202 21 C 5.931064 3.538591 5.813685 4.191225 1.341681 22 C 1.716823 5.997310 10.136332 5.113735 5.851182 23 C 7.488396 3.588989 1.339461 4.989019 4.894469 24 C 3.983695 7.611390 11.107694 5.144634 6.581689 25 C 7.093389 5.156884 6.301890 4.038380 2.088110 26 C 4.710919 8.714441 12.415243 6.526076 7.760972 27 C 4.967478 8.005162 11.027502 4.824548 6.581315 28 C 6.084588 9.979790 13.511964 7.437804 8.762305 29 C 6.286459 9.364382 12.243237 5.993444 7.732809 30 C 6.762839 10.273225 13.435577 7.210827 8.751205 31 C 8.194580 11.665070 14.695565 8.437721 9.987367 32 H 2.779034 2.381536 6.067886 3.302794 4.077926 33 H 3.339779 3.899864 7.421091 2.562091 2.075130 34 H 3.327061 2.309026 6.395694 3.350386 2.059502 35 H 4.385483 4.992485 6.959899 2.519687 5.193946 36 H 4.792722 3.970014 5.478175 3.099249 5.152522 37 H 3.834272 4.668220 7.096919 3.841210 5.928413 38 H 5.211181 4.581480 6.361578 0.972319 2.492377 39 H 6.448620 4.490774 4.494517 2.324288 3.866873 40 H 6.940278 2.571228 2.606956 5.834925 5.072629 41 H 8.342754 5.191402 2.596015 4.751949 5.410391 42 H 5.805446 3.106804 5.822010 4.844732 2.128836 43 H 2.454235 6.804450 11.093916 6.153132 6.665294 44 H 8.042174 6.160201 6.756812 4.640646 3.128827 45 H 4.446118 8.707965 12.661334 7.039742 8.055909 46 H 4.891287 7.368314 10.096529 3.867774 5.866016 47 H 6.788081 10.848327 14.510086 8.485790 9.698825 48 H 7.106963 9.826698 12.352718 6.131575 7.994523 6 7 8 9 10 6 N 0.000000 7 N 5.123560 0.000000 8 N 6.967673 2.255851 0.000000 9 N 7.609550 10.663789 12.730585 0.000000 10 C 3.197265 2.982265 4.422398 10.315715 0.000000 11 C 2.488972 4.473403 5.861998 10.038159 1.558814 12 C 3.532704 2.428374 3.602884 10.317820 1.548875 13 C 4.647926 3.362824 4.199099 11.764843 1.535959 14 C 3.030572 5.405564 6.924609 10.115407 2.552608 15 C 1.295926 4.929146 6.480432 8.866421 2.545181 16 C 5.505943 4.193961 4.366851 12.869783 2.575182 17 C 5.471197 3.661121 4.525559 12.154463 2.547076 18 C 1.378694 6.016321 7.784950 6.865582 4.404419 19 C 6.838831 5.091027 4.839907 14.169349 3.864693 20 C 6.810637 4.649406 4.983355 13.511660 3.841328 21 C 6.033547 2.199837 1.321850 12.262838 3.532247 22 C 2.313114 6.493663 7.967152 7.770316 4.786902 23 C 7.377817 5.257283 5.110504 14.437717 4.329265 24 C 2.456036 6.720755 8.646493 5.390158 5.504955 25 C 6.433092 1.322148 1.354853 11.768101 4.084451 26 C 3.735060 7.952265 9.793054 4.831895 6.808655 27 C 2.834897 6.440422 8.542231 4.834451 5.529389 28 C 4.871595 8.793463 10.714887 3.509022 7.898491 29 C 4.217818 7.448503 9.580790 3.511581 6.821618 30 C 5.066450 8.570375 10.619552 2.595380 7.905903 31 C 6.468036 9.698362 11.763368 1.159612 9.226397 32 H 3.327088 4.964034 5.975625 10.936277 2.141833 33 H 2.940978 2.716485 4.200885 9.325662 2.162367 34 H 3.963683 3.304068 3.917954 10.955801 2.197212 35 H 2.798410 5.327321 7.104898 9.326709 2.824715 36 H 4.063841 5.509695 6.830680 11.074538 2.769641 37 H 3.273968 6.411381 7.882706 10.188230 3.500171 38 H 3.758877 2.000151 4.091338 9.619164 1.934403 39 H 5.238670 3.566874 4.853728 11.448878 2.708103 40 H 7.575181 5.908127 5.357131 15.012301 4.726863 41 H 7.550847 5.240325 5.595403 13.920329 4.710303 42 H 6.355505 3.227542 2.150854 12.858399 3.921036 43 H 3.355244 7.340132 8.712104 7.736562 5.803135 44 H 7.158283 2.101011 2.148986 11.969017 4.924218 45 H 4.091365 8.411411 10.104137 5.634151 7.119302 46 H 2.461060 5.629304 7.798279 5.654203 4.722912 47 H 5.835869 9.773846 11.635124 3.488798 8.888240 48 H 4.850064 7.532934 9.720968 3.493037 7.133043 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529295 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892267 3.867347 2.493818 0.000000 16 C 3.173011 3.085689 1.393390 3.859431 4.490451 17 C 3.557831 3.644798 1.394750 3.618241 4.906228 18 C 3.671335 4.390753 5.883859 4.291002 2.217238 19 C 4.450754 4.387593 2.448620 4.880442 5.828766 20 C 4.735816 4.804305 2.438019 4.683214 6.161376 21 C 4.826918 2.529374 3.452450 6.031743 5.404829 22 C 3.915543 4.534756 6.174739 4.771409 2.436475 23 C 5.073287 5.078186 2.793414 5.202024 6.525053 24 C 4.936922 5.496830 7.012075 5.346380 3.584050 25 C 5.612068 3.472980 4.080613 6.529608 6.168960 26 C 6.158960 6.675935 8.318074 6.586660 4.723082 27 C 5.214411 5.678855 6.994700 5.425113 4.119269 28 C 7.350361 7.785737 9.412995 7.668722 5.971557 29 C 6.575378 6.946438 8.261453 6.692274 5.504189 30 C 7.531141 7.905105 9.390056 7.716544 6.299791 31 C 8.911607 9.227500 10.690907 9.029902 7.717182 32 H 1.093884 2.827333 2.628891 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175629 2.618881 34 H 2.743001 1.089171 2.866601 4.223856 3.054079 35 H 2.164646 4.179445 3.549322 1.090393 2.748818 36 H 2.171201 4.246902 2.712321 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726859 38 H 3.222408 2.419338 2.720797 3.771884 3.750706 39 H 3.737916 3.885607 2.128408 3.606937 4.928009 40 H 5.167161 5.066204 3.424111 5.667733 6.473072 41 H 5.614693 5.714456 3.422377 5.379476 7.016628 42 H 4.981802 2.865564 3.745360 6.269511 5.555488 43 H 4.951031 5.405491 7.173821 5.815555 3.496365 44 H 6.468583 4.456012 4.879424 7.253674 7.021185 45 H 6.341030 6.897314 8.601449 6.865066 4.848802 46 H 4.564502 5.031201 6.130399 4.701211 3.713339 47 H 8.288521 8.712936 10.405911 8.628143 6.867545 48 H 7.040389 7.345913 8.495959 7.042667 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623578 6.791234 0.000000 19 C 1.383666 2.782515 7.985271 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491750 4.159098 6.818409 4.215557 4.791868 22 C 6.646795 7.273690 1.367406 8.001189 8.542300 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890903 7.762436 1.475678 9.244997 9.135363 25 C 4.666032 4.190036 7.299435 5.280014 4.851723 26 C 9.115330 9.127096 2.510762 10.481127 10.494480 27 C 8.058929 7.517313 2.482092 9.366379 8.896024 28 C 10.301864 10.113299 3.780893 11.660617 11.493868 29 C 9.375982 8.681285 3.761776 10.665393 10.048625 30 C 10.420905 9.916493 4.270238 11.746649 11.294462 31 C 11.767701 11.135090 5.705981 13.078511 12.502733 32 H 2.754499 3.835477 4.311138 3.979361 4.804524 33 H 4.136648 4.474071 3.596591 5.461205 5.726623 34 H 2.925429 4.168175 4.666847 4.207789 5.167323 35 H 4.583827 3.832200 4.100554 5.607221 4.993675 36 H 3.406246 2.990235 5.353787 4.191229 3.845349 37 H 4.579316 4.618844 4.323588 5.545391 5.575175 38 H 3.999825 2.888769 4.900297 5.050715 4.202136 39 H 3.348938 1.083057 6.579398 3.865515 2.147202 40 H 2.151803 3.864852 8.640553 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398483 1.083084 42 H 3.389157 4.640256 7.065901 4.039962 5.153784 43 H 7.562935 8.310621 2.211319 8.906856 9.566124 44 H 5.551189 4.730315 8.029455 6.047686 5.283381 45 H 9.255985 9.530186 2.741045 10.622068 10.870138 46 H 7.278561 6.543916 2.668203 8.543990 7.914408 47 H 11.243179 11.149540 4.656573 12.609530 12.527830 48 H 9.700008 8.750821 4.629251 10.935661 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793911 8.835903 0.000000 24 C 7.817002 2.539589 9.776607 0.000000 25 C 2.088615 7.704321 5.338466 7.997303 0.000000 26 C 8.938938 3.035937 11.084365 1.399933 9.195418 27 C 7.884281 3.763275 9.710480 1.399827 7.702747 28 C 9.965287 4.416114 12.180641 2.421252 10.009175 29 C 9.027862 4.946912 10.939485 2.420815 8.652361 30 C 10.006964 5.211787 12.117218 2.794780 9.764361 31 C 11.236759 6.623739 13.388194 4.230548 10.841723 32 H 4.831091 4.224015 4.836636 5.693119 5.969596 33 H 3.243406 3.829518 6.113357 4.585524 3.882363 34 H 2.647156 4.489170 5.156185 5.921507 4.135070 35 H 6.336590 4.874072 5.750359 4.904307 6.507990 36 H 6.022264 5.793395 4.349351 6.405501 6.493223 37 H 6.910322 4.662597 5.961435 5.391960 7.551029 38 H 3.710288 5.646827 5.099105 5.568625 3.194228 39 H 4.615851 7.252686 3.371003 7.380109 4.214255 40 H 4.697739 8.506246 2.160709 9.964704 6.002130 41 H 5.603669 9.413105 2.143075 9.806601 5.336362 42 H 1.080393 6.910518 4.872180 8.184691 3.148066 43 H 7.604679 1.079786 9.805186 2.944076 8.506733 44 H 3.132449 8.545032 5.901571 8.591539 1.080254 45 H 9.156138 2.749296 11.340007 2.161333 9.637385 46 H 7.197641 4.021174 8.793296 2.144979 6.899023 47 H 10.864960 5.081476 13.177745 3.404590 10.970262 48 H 9.296403 5.885201 11.079634 3.404221 8.682625 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807078 6.140802 8.074823 7.519125 8.387942 33 H 5.726450 4.789501 6.796184 6.024982 6.925598 34 H 6.986957 6.324497 8.191569 7.632487 8.477370 35 H 6.201704 4.737538 7.149409 5.917427 7.029272 36 H 7.666872 6.402972 8.731538 7.639922 8.721940 37 H 6.497250 5.641538 7.608514 6.888028 7.781219 38 H 6.926344 5.151291 7.762794 6.223342 7.459297 39 H 8.772875 6.957412 9.651415 8.028824 9.322664 40 H 11.143008 10.193589 12.371231 11.519803 12.545803 41 H 11.188291 9.440400 12.115187 10.514611 11.810783 42 H 9.238820 8.418536 10.348166 9.620535 10.522951 43 H 2.934090 4.300170 4.263564 5.301783 5.288127 44 H 9.792620 8.146965 10.498702 8.976899 10.127187 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238652 3.322207 0.000000 34 H 9.840969 2.599027 1.779351 0.000000 35 H 8.278151 3.058740 4.261110 4.720132 0.000000 36 H 10.008275 2.496810 4.737946 4.537820 1.776506 37 H 9.099736 2.478567 4.893221 4.857086 1.774729 38 H 8.624265 4.034606 2.557307 3.475648 3.466689 39 H 10.472439 4.285700 4.507766 4.622786 3.501491 40 H 13.904315 4.514565 6.141126 4.681950 6.487707 41 H 12.955646 5.777850 6.575294 6.168818 5.545205 42 H 11.801492 4.751547 3.639206 2.544055 6.733994 43 H 6.629024 5.160643 4.661209 5.263400 5.932388 44 H 11.108785 6.907178 4.771609 5.186596 7.116743 45 H 4.584772 6.835431 5.986945 7.042402 6.638855 46 H 4.601056 5.573710 4.243875 5.789879 3.927032 47 H 2.673484 8.952196 7.713000 9.050972 8.152410 48 H 2.675298 8.048718 6.475223 8.136720 6.159135 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969448 4.807583 0.000000 39 H 3.114178 4.662192 2.413470 0.000000 40 H 5.007826 6.207915 6.026116 4.947820 0.000000 41 H 4.500208 6.268643 4.752592 2.497633 4.296163 42 H 6.248688 7.041150 4.525514 5.267160 4.289693 43 H 6.833323 5.630696 6.634530 8.310808 9.344184 44 H 7.180125 8.307861 3.719395 4.592611 6.800060 45 H 7.953085 6.665752 7.481913 9.286312 11.196311 46 H 5.601841 5.076269 4.192835 5.928591 9.423354 47 H 9.703396 8.498876 8.809599 10.713119 13.283086 48 H 7.904864 7.330866 6.277386 7.993179 11.847290 41 42 43 44 45 41 H 0.000000 42 H 6.055534 0.000000 43 H 10.456080 7.579694 0.000000 44 H 5.570316 4.163438 9.350244 0.000000 45 H 11.633146 9.333704 2.299854 10.316023 0.000000 46 H 8.415284 7.800381 4.763213 7.314311 4.292756 47 H 13.169183 11.201561 4.722869 11.469393 2.457478 48 H 10.449417 9.982944 6.317889 8.883975 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832998 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413826822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992117301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2584 169. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000132 -0.000001791 -0.000001201 2 9 0.000000077 -0.000001285 -0.000000321 3 9 -0.000000083 0.000000945 -0.000000245 4 8 -0.000000143 0.000000831 0.000000305 5 7 -0.000000042 -0.000000457 0.000001605 6 7 0.000000165 -0.000000475 -0.000000821 7 7 -0.000000069 0.000000396 0.000002078 8 7 0.000000061 -0.000000488 0.000002782 9 7 -0.000000012 0.000001175 0.000000339 10 6 0.000000078 0.000000022 -0.000000037 11 6 -0.000000061 -0.000000056 -0.000000949 12 6 0.000000131 -0.000000829 0.000000785 13 6 -0.000000037 0.000000266 -0.000000110 14 6 -0.000000067 0.000000683 -0.000001707 15 6 -0.000000037 -0.000000605 -0.000000969 16 6 0.000000071 -0.000000443 -0.000000465 17 6 -0.000000141 0.000001274 0.000000069 18 6 0.000000245 -0.000000891 -0.000000731 19 6 -0.000000089 -0.000000187 -0.000000370 20 6 -0.000000068 0.000001466 0.000000011 21 6 0.000000061 -0.000001000 0.000002154 22 6 0.000000019 -0.000001506 -0.000001005 23 6 -0.000000024 0.000000733 -0.000000171 24 6 -0.000000075 -0.000000349 -0.000000606 25 6 0.000000040 0.000000297 0.000002660 26 6 -0.000000006 -0.000001028 -0.000000764 27 6 -0.000000081 0.000000638 0.000000006 28 6 0.000000094 -0.000000490 -0.000000413 29 6 -0.000000149 0.000000955 0.000000033 30 6 0.000000003 0.000000416 -0.000000045 31 6 -0.000000063 0.000000895 0.000000102 32 1 0.000000108 -0.000000792 -0.000001287 33 1 0.000000014 -0.000000741 0.000000856 34 1 0.000000107 -0.000001401 0.000000456 35 1 -0.000000092 0.000001187 -0.000001478 36 1 -0.000000067 0.000000908 -0.000001741 37 1 0.000000007 0.000000367 -0.000002393 38 1 0.000000054 0.000000969 0.000000959 39 1 -0.000000158 0.000001733 0.000000217 40 1 0.000000064 -0.000000751 -0.000000486 41 1 -0.000000164 0.000002182 0.000000134 42 1 0.000000086 -0.000001617 0.000001721 43 1 0.000000107 -0.000002212 -0.000000994 44 1 -0.000000080 0.000000813 0.000003312 45 1 0.000000157 -0.000001525 -0.000001060 46 1 -0.000000039 0.000000961 -0.000000002 47 1 0.000000082 -0.000000874 -0.000000610 48 1 -0.000000115 0.000001682 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000055 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= -8.64D-12 DEPred=-2.05D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-8.74114290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86019173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00001 -0.00001 3.12239 D5 -2.83086 0.00000 0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 0.00000 0.00000 0.00001 0.00001 1.36991 D8 3.03581 -0.00000 0.00000 0.00000 0.00000 3.03581 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 -0.00000 0.00000 0.00000 0.00000 -1.03237 D11 1.05129 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0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 0.00000 0.00000 0.00001 0.00001 -3.12286 D87 3.13061 0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93241 0.00000 0.00000 0.00004 0.00004 -2.93237 D90 0.21100 0.00000 0.00000 0.00004 0.00004 0.21104 D91 0.22470 0.00000 0.00000 0.00005 0.00005 0.22475 D92 -2.91508 0.00000 0.00000 0.00005 0.00005 -2.91503 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00996 D104 -3.11742 -0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 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 0.000026 0.000004 NO Predicted change in Energy=-3.604885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716855 2.594898 2 9 0 -3.549017 -0.961879 1.776660 3 9 0 -6.994107 -0.947366 -1.385876 4 8 0 -0.814747 0.224935 -1.275972 5 7 0 -2.101909 2.015407 0.698689 6 7 0 1.550929 -1.060916 0.252293 7 7 0 -1.836209 2.723542 -0.423181 8 7 0 -3.642107 3.569129 0.631608 9 7 0 8.616252 1.014740 -1.665552 10 6 0 -1.510494 -0.227554 -0.142384 11 6 0 -0.881037 -1.589880 0.279221 12 6 0 -1.350833 0.812441 0.994248 13 6 0 -2.997671 -0.432031 -0.467446 14 6 0 -0.814496 -2.562921 -0.902285 15 6 0 0.484313 -1.420827 0.894336 16 6 0 -3.942820 -0.785180 0.493551 17 6 0 -3.470369 -0.263539 -1.768789 18 6 0 2.651577 -0.990967 1.079626 19 6 0 -5.287140 -0.963908 0.218977 20 6 0 -4.810633 -0.433418 -2.097507 21 6 0 -3.185554 2.525986 1.302949 22 6 0 2.407049 -1.309667 2.386697 23 6 0 -5.697939 -0.780534 -1.092153 24 6 0 3.945299 -0.575425 0.504096 25 6 0 -2.786471 3.642797 -0.416290 26 6 0 5.143793 -0.717370 1.213516 27 6 0 3.978005 -0.023374 -0.781861 28 6 0 6.346652 -0.308206 0.660810 29 6 0 5.176108 0.387208 -1.344902 30 6 0 6.366445 0.247970 -0.623231 31 6 0 7.610794 0.671965 -1.200513 32 1 0 -1.537709 -2.008200 1.047578 33 1 0 -0.294336 1.072323 1.085261 34 1 0 -1.710221 0.424356 1.946363 35 1 0 -0.148927 -2.172579 -1.672744 36 1 0 -1.807665 -2.710413 -1.333193 37 1 0 -0.435142 -3.531218 -0.567374 38 1 0 -0.997091 1.175219 -1.371434 39 1 0 -2.754325 0.001185 -2.537042 40 1 0 -5.985200 -1.234270 1.000757 41 1 0 -5.166141 -0.300266 -3.111882 42 1 0 -3.593502 2.113620 2.214423 43 1 0 3.090656 -1.315275 3.222512 44 1 0 -2.856921 4.391240 -1.192059 45 1 0 5.146236 -1.162933 2.202314 46 1 0 3.049898 0.079728 -1.331651 47 1 0 7.271350 -0.422573 1.214912 48 1 0 5.194718 0.816569 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066720 3.481432 6.087449 2.960044 0.000000 6 N 2.560455 5.323810 8.701387 3.096035 4.796484 7 N 5.960376 4.621183 6.403612 2.830844 1.353013 8 N 7.148887 4.674382 5.975356 4.776658 2.188781 9 N 9.351761 12.796469 15.735672 9.472028 11.021341 10 C 3.851075 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368281 2.390936 3.829435 12 C 3.658197 2.931278 6.372476 2.405504 1.448654 13 C 5.009061 2.370808 4.132867 2.418775 2.855208 14 C 3.924390 4.149420 6.405581 2.812789 5.018131 15 C 1.746808 4.154140 7.832643 3.017669 4.305175 16 C 5.227565 1.353762 3.587325 3.733146 3.357725 17 C 6.243755 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239717 9.955893 4.363790 5.637289 19 C 6.533473 2.333978 2.342982 4.863180 4.387725 20 C 7.389969 4.108542 2.353320 4.132245 4.599200 21 C 5.931037 3.538602 5.813693 4.191229 1.341681 22 C 1.716823 5.997318 10.136336 5.113719 5.851170 23 C 7.488397 3.588989 1.339461 4.989020 4.894469 24 C 3.983694 7.611408 11.107697 5.144634 6.581717 25 C 7.093358 5.156892 6.301895 4.038382 2.088110 26 C 4.710920 8.714463 12.415247 6.526078 7.761013 27 C 4.967476 8.005178 11.027504 4.824550 6.581338 28 C 6.084589 9.979813 13.511969 7.437809 8.762351 29 C 6.286457 9.364399 12.243238 5.993449 7.732841 30 C 6.762838 10.273246 13.435580 7.210834 8.751247 31 C 8.194579 11.665093 14.695568 8.437730 9.987413 32 H 2.779035 2.381535 6.067894 3.302794 4.077923 33 H 3.339742 3.899866 7.421091 2.562093 2.075130 34 H 3.327039 2.309029 6.395693 3.350386 2.059503 35 H 4.385498 4.992474 6.959880 2.519686 5.193944 36 H 4.792730 3.969995 5.478165 3.099262 5.152523 37 H 3.834293 4.668214 7.096919 3.841210 5.928413 38 H 5.211152 4.581485 6.361585 0.972319 2.492378 39 H 6.448612 4.490774 4.494517 2.324290 3.866871 40 H 6.940283 2.571228 2.606957 5.834925 5.072632 41 H 8.342752 5.191402 2.596015 4.751949 5.410388 42 H 5.805422 3.106816 5.822019 4.844736 2.128836 43 H 2.454235 6.804457 11.093919 6.153111 6.665272 44 H 8.042142 6.160209 6.756817 4.640648 3.128827 45 H 4.446121 8.707986 12.661339 7.039743 8.055951 46 H 4.891283 7.368326 10.096529 3.867774 5.866025 47 H 6.788083 10.848352 14.510092 8.485796 9.698877 48 H 7.106960 9.826714 12.352718 6.131581 7.994550 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967698 2.255850 0.000000 9 N 7.609551 10.663838 12.730640 0.000000 10 C 3.197276 2.982265 4.422402 10.315732 0.000000 11 C 2.488973 4.473402 5.862001 10.038161 1.558813 12 C 3.532730 2.428374 3.602885 10.317860 1.548875 13 C 4.647933 3.362825 4.199107 11.764855 1.535959 14 C 3.030562 5.405565 6.924612 10.115397 2.552607 15 C 1.295926 4.929145 6.480435 8.866422 2.545181 16 C 5.505952 4.193964 4.366864 12.869799 2.575183 17 C 5.471199 3.661119 4.525566 12.154467 2.547077 18 C 1.378694 6.016330 7.784963 6.865582 4.404423 19 C 6.838839 5.091029 4.839920 14.169362 3.864693 20 C 6.810638 4.649405 4.983363 13.511661 3.841329 21 C 6.033574 2.199838 1.321850 12.262891 3.532251 22 C 2.313114 6.493645 7.967137 7.770315 4.786895 23 C 7.377821 5.257283 5.110515 14.437724 4.329266 24 C 2.456036 6.720778 8.646520 5.390158 5.504964 25 C 6.433114 1.322148 1.354853 11.768154 4.084453 26 C 3.735056 7.952300 9.793096 4.831895 6.808665 27 C 2.834901 6.440441 8.542252 4.834452 5.529398 28 C 4.871593 8.793506 10.714937 3.509022 7.898504 29 C 4.217821 7.448531 9.580820 3.511582 6.821629 30 C 5.066450 8.570415 10.619596 2.595381 7.905916 31 C 6.468036 9.698407 11.763418 1.159612 9.226412 32 H 3.327088 4.964032 5.975628 10.936278 2.141833 33 H 2.941012 2.716485 4.200882 9.325710 2.162368 34 H 3.963711 3.304068 3.917954 10.955845 2.197212 35 H 2.798405 5.327319 7.104897 9.326704 2.824711 36 H 4.063835 5.509700 6.830686 11.074532 2.769643 37 H 3.273947 6.411381 7.882710 10.188202 3.500171 38 H 3.758883 2.000151 4.091343 9.619180 1.934404 39 H 5.238670 3.566872 4.853734 11.448878 2.708104 40 H 7.575189 5.908130 5.357145 15.012317 4.726864 41 H 7.550847 5.240321 5.595410 13.920325 4.710303 42 H 6.355533 3.227543 2.150854 12.858453 3.921040 43 H 3.355243 7.340103 8.712077 7.736560 5.803123 44 H 7.158303 2.101011 2.148986 11.969071 4.924220 45 H 4.091360 8.411448 10.104182 5.634151 7.119312 46 H 2.461068 5.629309 7.798284 5.654204 4.722918 47 H 5.835866 9.773895 11.635182 3.488797 8.888254 48 H 4.850069 7.532958 9.720993 3.493038 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493818 0.000000 16 C 3.173010 3.085691 1.393390 3.859421 4.490455 17 C 3.557832 3.644797 1.394750 3.618238 4.906227 18 C 3.671335 4.390769 5.883862 4.290999 2.217238 19 C 4.450755 4.387594 2.448620 4.880432 5.828770 20 C 4.735818 4.804304 2.438019 4.683209 6.161376 21 C 4.826921 2.529375 3.452458 6.031745 5.404834 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073289 5.078186 2.793414 5.202016 6.525056 24 C 4.936922 5.496856 7.012081 5.346373 3.584050 25 C 5.612069 3.472980 4.080618 6.529611 6.168960 26 C 6.158957 6.675969 8.318082 6.586645 4.723080 27 C 5.214415 5.678878 6.994706 5.425115 4.119271 28 C 7.350359 7.785775 9.413005 7.668706 5.971556 29 C 6.575382 6.946466 8.261461 6.692272 5.504190 30 C 7.531143 7.905140 9.390066 7.716534 6.299791 31 C 8.911608 9.227539 10.690918 9.029892 7.717183 32 H 1.093884 2.827328 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618883 34 H 2.743001 1.089171 2.866600 4.223854 3.054087 35 H 2.164646 4.179446 3.549309 1.090393 2.748822 36 H 2.171201 4.246902 2.712315 1.092620 3.446458 37 H 2.164334 4.705797 4.022623 1.092554 2.726856 38 H 3.222407 2.419337 2.720802 3.771888 3.750697 39 H 3.737919 3.885607 2.128409 3.606938 4.928007 40 H 5.167161 5.066205 3.424111 5.667721 6.473077 41 H 5.614695 5.714455 3.422377 5.379473 7.016628 42 H 4.981805 2.865564 3.745367 6.269512 5.555495 43 H 4.951031 5.405474 7.173815 5.815564 3.496365 44 H 6.468584 4.456013 4.879428 7.253677 7.021184 45 H 6.341024 6.897349 8.601456 6.865044 4.848798 46 H 4.564510 5.031213 6.130403 4.701223 3.713342 47 H 8.288518 8.712978 10.405921 8.628124 6.867543 48 H 7.040395 7.345937 8.495966 7.042671 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791233 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390403 8.129552 2.423753 0.000000 21 C 3.491761 4.159104 6.818426 4.215568 4.791874 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890914 7.762436 1.475678 9.245007 9.135363 25 C 4.666040 4.190040 7.299445 5.280022 4.851727 26 C 9.115343 9.127097 2.510762 10.481139 10.494480 27 C 8.058938 7.517313 2.482092 9.366387 8.896023 28 C 10.301879 10.113301 3.780893 11.660630 11.493868 29 C 9.375993 8.681285 3.761775 10.665401 10.048624 30 C 10.420919 9.916495 4.270238 11.746660 11.294462 31 C 11.767715 11.135093 5.705981 13.078523 12.502733 32 H 2.754502 3.835484 4.311138 3.979367 4.804532 33 H 4.136650 4.474072 3.596610 5.461207 5.726623 34 H 2.925429 4.168174 4.666868 4.207789 5.167322 35 H 4.583812 3.832185 4.100557 5.607204 4.993657 36 H 3.406230 2.990238 5.353786 4.191213 3.845348 37 H 4.579311 4.618845 4.323577 5.545387 5.575177 38 H 3.999831 2.888775 4.900290 5.050722 4.202142 39 H 3.348938 1.083056 6.579394 3.865514 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389169 4.640261 7.065920 4.039974 5.153790 43 H 7.562937 8.310613 2.211318 8.906860 9.566120 44 H 5.551196 4.730317 8.029462 6.047693 5.283385 45 H 9.255998 9.530187 2.741045 10.622080 10.870138 46 H 7.278567 6.543914 2.668202 8.543994 7.914405 47 H 11.243195 11.149542 4.656573 12.609544 12.527831 48 H 9.700018 8.750822 4.629251 10.935668 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793919 8.835905 0.000000 24 C 7.817032 2.539588 9.776611 0.000000 25 C 2.088616 7.704303 5.338473 7.997327 0.000000 26 C 8.938981 3.035941 11.084370 1.399933 9.195456 27 C 7.884304 3.763271 9.710483 1.399827 7.702765 28 C 9.965337 4.416116 12.180647 2.421252 10.009221 29 C 9.027895 4.946908 10.939488 2.420815 8.652390 30 C 10.007008 5.211786 12.117222 2.794780 9.764402 31 C 11.236809 6.623738 13.388200 4.230548 10.841770 32 H 4.831092 4.224016 4.836644 5.693118 5.969596 33 H 3.243403 3.829503 6.113357 4.585557 3.882361 34 H 2.647156 4.489170 5.156184 5.921537 4.135070 35 H 6.336590 4.874083 5.750341 4.904306 6.507989 36 H 6.022267 5.793400 4.349341 6.405497 6.493231 37 H 6.910326 4.662604 5.961434 5.391941 7.551031 38 H 3.710292 5.646803 5.099112 5.568626 3.194232 39 H 4.615855 7.252677 3.371002 7.380106 4.214257 40 H 4.697751 8.506254 2.160709 9.964716 6.002139 41 H 5.603673 9.413100 2.143075 9.806597 5.336364 42 H 1.080393 6.910512 4.872189 8.184723 3.148067 43 H 7.604658 1.079786 9.805187 2.944075 8.506702 44 H 3.132450 8.545012 5.901577 8.591560 1.080254 45 H 9.156184 2.749304 11.340012 2.161333 9.637426 46 H 7.197650 4.021167 8.793297 2.144979 6.899026 47 H 10.865017 5.081480 13.177752 3.404591 10.970315 48 H 9.296430 5.885196 11.079637 3.404221 8.682649 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387942 33 H 5.726491 4.789530 6.796230 6.025017 6.925642 34 H 6.986997 6.324523 8.191612 7.632518 8.477409 35 H 6.201694 4.737544 7.149399 5.917430 7.029268 36 H 7.666858 6.402977 8.731525 7.639926 8.721935 37 H 6.497217 5.641528 7.608481 6.888014 7.781194 38 H 6.926350 5.151292 7.762805 6.223347 7.459308 39 H 8.772872 6.957408 9.651412 8.028821 9.322662 40 H 11.143022 10.193598 12.371246 11.519813 12.545816 41 H 11.188287 9.440396 12.115183 10.514606 11.810778 42 H 9.238866 8.418561 10.348217 9.620568 10.522997 43 H 2.934098 4.300162 4.263568 5.301776 5.288125 44 H 9.792656 8.146981 10.498747 8.976925 10.127228 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238698 3.322201 0.000000 34 H 9.841010 2.599020 1.779351 0.000000 35 H 8.278146 3.058740 4.261118 4.720132 0.000000 36 H 10.008269 2.496807 4.737951 4.537814 1.776506 37 H 9.099709 2.478570 4.893222 4.857084 1.774729 38 H 8.624278 4.034606 2.557304 3.475648 3.466688 39 H 10.472438 4.285707 4.507767 4.622786 3.501480 40 H 13.904330 4.514569 6.141127 4.681950 6.487690 41 H 12.955641 5.777859 6.575294 6.168816 5.545188 42 H 11.801543 4.751548 3.639203 2.544055 6.733993 43 H 6.629022 5.160644 4.661184 5.263392 5.932402 44 H 11.108832 6.907180 4.771608 5.186597 7.116742 45 H 4.584772 6.835424 5.986986 7.042443 6.638841 46 H 4.601056 5.573717 4.243892 5.789895 3.927049 47 H 2.673484 8.952192 7.713049 9.051018 8.152397 48 H 2.675298 8.048723 6.475254 8.136747 6.159143 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807583 0.000000 39 H 3.114190 4.662196 2.413477 0.000000 40 H 5.007806 6.207910 6.026123 4.947820 0.000000 41 H 4.500212 6.268646 4.752598 2.497633 4.296163 42 H 6.248686 7.041152 4.525518 5.267164 4.289706 43 H 6.833330 5.630710 6.634499 8.310796 9.344192 44 H 7.180134 8.307863 3.719399 4.592613 6.800069 45 H 7.953065 6.665713 7.481919 9.286309 11.196325 46 H 5.601858 5.076274 4.192829 5.928587 9.423360 47 H 9.703378 8.498837 8.809611 10.713117 13.283103 48 H 7.904874 7.330859 6.277392 7.993177 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055539 0.000000 43 H 10.456074 7.579678 0.000000 44 H 5.570318 4.163439 9.350210 0.000000 45 H 11.633142 9.333754 2.299875 10.316062 0.000000 46 H 8.415279 7.800392 4.763202 7.314311 4.292755 47 H 13.169179 11.201620 4.722878 11.469446 2.457479 48 H 10.449412 9.982972 6.317880 8.883997 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6405466368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5983757040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1603 718. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 -0.000001964 -0.000001137 2 9 0.000000096 -0.000001249 -0.000000599 3 9 -0.000000009 0.000000968 -0.000000207 4 8 0.000000058 0.000000819 0.000000216 5 7 0.000000232 -0.000000722 0.000001962 6 7 -0.000000062 0.000000011 -0.000000589 7 7 0.000000172 0.000000155 0.000001869 8 7 0.000000257 -0.000000590 0.000002688 9 7 -0.000000305 0.000001229 0.000000415 10 6 0.000000014 0.000000064 0.000000076 11 6 0.000000002 -0.000000262 -0.000001025 12 6 -0.000000078 -0.000000675 0.000000584 13 6 0.000000034 0.000000356 -0.000000155 14 6 -0.000000008 0.000000543 -0.000001798 15 6 0.000000409 -0.000000586 -0.000001039 16 6 -0.000000128 -0.000000385 0.000000158 17 6 -0.000000109 0.000001211 -0.000000053 18 6 -0.000000419 -0.000000664 -0.000001056 19 6 0.000000145 -0.000000138 -0.000000334 20 6 -0.000000203 0.000001418 0.000000039 21 6 -0.000000143 -0.000000647 0.000001621 22 6 0.000000316 -0.000001880 -0.000000877 23 6 -0.000000090 0.000000767 -0.000000284 24 6 0.000000116 -0.000000315 -0.000000434 25 6 -0.000000568 0.000000414 0.000003169 26 6 0.000000215 -0.000000829 -0.000000703 27 6 -0.000000061 0.000000582 -0.000000319 28 6 -0.000000118 -0.000000464 -0.000000256 29 6 -0.000000131 0.000000867 0.000000085 30 6 -0.000000209 0.000000498 -0.000000109 31 6 0.000000377 0.000000846 0.000000026 32 1 0.000000041 -0.000000803 -0.000001209 33 1 0.000000144 -0.000000844 0.000000804 34 1 0.000000069 -0.000001380 0.000000469 35 1 -0.000000071 0.000001166 -0.000001434 36 1 -0.000000066 0.000000922 -0.000001753 37 1 -0.000000040 0.000000414 -0.000002405 38 1 -0.000000225 0.000000972 0.000000974 39 1 -0.000000029 0.000001788 0.000000192 40 1 0.000000056 -0.000000706 -0.000000510 41 1 -0.000000146 0.000002152 0.000000103 42 1 0.000000164 -0.000001534 0.000001759 43 1 0.000000258 -0.000002371 -0.000001004 44 1 -0.000000016 0.000000772 0.000003334 45 1 0.000000070 -0.000001572 -0.000000935 46 1 -0.000000050 0.000000813 -0.000000072 47 1 0.000000081 -0.000000774 -0.000000559 48 1 -0.000000105 0.000001607 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000115 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= 1.14D-11 DEPred=-3.60D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.75642373D-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= 2.86019209D-03 Quartic linear search produced a step of -0.55910. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.062680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716891 2.594889 2 9 0 -3.549011 -0.961869 1.776665 3 9 0 -6.994114 -0.947340 -1.385857 4 8 0 -0.814748 0.224921 -1.275981 5 7 0 -2.101892 2.015403 0.698682 6 7 0 1.550925 -1.060921 0.252291 7 7 0 -1.836192 2.723536 -0.423189 8 7 0 -3.642088 3.569128 0.631598 9 7 0 8.616238 1.014783 -1.665537 10 6 0 -1.510492 -0.227562 -0.142388 11 6 0 -0.881040 -1.589890 0.279216 12 6 0 -1.350820 0.812435 0.994241 13 6 0 -2.997671 -0.432031 -0.467444 14 6 0 -0.814502 -2.562931 -0.902291 15 6 0 0.484311 -1.420843 0.894331 16 6 0 -3.942818 -0.785170 0.493557 17 6 0 -3.470374 -0.263539 -1.768786 18 6 0 2.651573 -0.990980 1.079623 19 6 0 -5.287141 -0.963890 0.218990 20 6 0 -4.810640 -0.433410 -2.097498 21 6 0 -3.185537 2.525985 1.302941 22 6 0 2.407049 -1.309699 2.386691 23 6 0 -5.697944 -0.780517 -1.092139 24 6 0 3.945294 -0.575427 0.504097 25 6 0 -2.786454 3.642792 -0.416299 26 6 0 5.143786 -0.717351 1.213525 27 6 0 3.978000 -0.023386 -0.781864 28 6 0 6.346642 -0.308176 0.660824 29 6 0 5.176101 0.387206 -1.344902 30 6 0 6.366436 0.247990 -0.623222 31 6 0 7.610783 0.671997 -1.200501 32 1 0 -1.537714 -2.008209 1.047572 33 1 0 -0.294322 1.072311 1.085249 34 1 0 -1.710207 0.424353 1.946358 35 1 0 -0.148929 -2.172591 -1.672748 36 1 0 -1.807671 -2.710417 -1.333200 37 1 0 -0.435154 -3.531230 -0.567380 38 1 0 -0.997089 1.175206 -1.371444 39 1 0 -2.754330 0.001178 -2.537042 40 1 0 -5.985200 -1.234245 1.000773 41 1 0 -5.166151 -0.300258 -3.111871 42 1 0 -3.593485 2.113622 2.214416 43 1 0 3.090657 -1.315318 3.222505 44 1 0 -2.856902 4.391234 -1.192070 45 1 0 5.146229 -1.162905 2.202327 46 1 0 3.049896 0.079699 -1.331661 47 1 0 7.271338 -0.422526 1.214932 48 1 0 5.194712 0.816558 -2.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605407 4.266534 6.290536 0.000000 5 N 5.066735 3.481429 6.087445 2.960044 0.000000 6 N 2.560455 5.323802 8.701386 3.096032 4.796469 7 N 5.960391 4.621181 6.403610 2.830844 1.353013 8 N 7.148902 4.674374 5.975340 4.776655 2.188781 9 N 9.351762 12.796452 15.735668 9.472018 11.021302 10 C 3.851082 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123273 6.368282 2.390936 3.829435 12 C 3.658210 2.931276 6.372475 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855207 14 C 3.924384 4.149427 6.405589 2.812786 5.018131 15 C 1.746808 4.154137 7.832643 3.017672 4.305173 16 C 5.227566 1.353762 3.587325 3.733146 3.357722 17 C 6.243758 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239708 9.955892 4.363791 5.637277 19 C 6.533472 2.333978 2.342982 4.863179 4.387722 20 C 7.389971 4.108542 2.353320 4.132245 4.599199 21 C 5.931051 3.538594 5.813680 4.191226 1.341681 22 C 1.716823 5.997313 10.136334 5.113726 5.851173 23 C 7.488397 3.588989 1.339461 4.989019 4.894466 24 C 3.983695 7.611397 11.107695 5.144631 6.581696 25 C 7.093373 5.156888 6.301886 4.038381 2.088110 26 C 4.710919 8.714450 12.415245 6.526074 7.760983 27 C 4.967477 8.005168 11.027502 4.824546 6.581320 28 C 6.084589 9.979798 13.511966 7.437803 8.762317 29 C 6.286458 9.364388 12.243236 5.993443 7.732817 30 C 6.762839 10.273233 13.435577 7.210827 8.751215 31 C 8.194579 11.665078 14.695565 8.437722 9.987377 32 H 2.779034 2.381538 6.067893 3.302794 4.077926 33 H 3.339760 3.899865 7.421089 2.562092 2.075130 34 H 3.327050 2.309027 6.395691 3.350386 2.059503 35 H 4.385491 4.992480 6.959893 2.519684 5.193944 36 H 4.792726 3.970007 5.478176 3.099255 5.152523 37 H 3.834282 4.668220 7.096926 3.841208 5.928413 38 H 5.211165 4.581483 6.361581 0.972319 2.492377 39 H 6.448616 4.490774 4.494517 2.324288 3.866871 40 H 6.940281 2.571228 2.606956 5.834925 5.072628 41 H 8.342754 5.191402 2.596015 4.751949 5.410387 42 H 5.805435 3.106806 5.822004 4.844733 2.128836 43 H 2.454235 6.804452 11.093917 6.153120 6.665279 44 H 8.042158 6.160204 6.756808 4.640647 3.128827 45 H 4.446120 8.707973 12.661337 7.039739 8.055920 46 H 4.891285 7.368319 10.096528 3.867772 5.866018 47 H 6.788082 10.848336 14.510088 8.485789 9.698838 48 H 7.106961 9.826704 12.352716 6.131575 7.994529 6 7 8 9 10 6 N 0.000000 7 N 5.123568 0.000000 8 N 6.967684 2.255851 0.000000 9 N 7.609551 10.663797 12.730596 0.000000 10 C 3.197270 2.982266 4.422399 10.315719 0.000000 11 C 2.488973 4.473403 5.861999 10.038161 1.558813 12 C 3.532715 2.428374 3.602885 10.317830 1.548875 13 C 4.647929 3.362825 4.199100 11.764845 1.535959 14 C 3.030568 5.405564 6.924609 10.115406 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545181 16 C 5.505948 4.193962 4.366853 12.869787 2.575183 17 C 5.471198 3.661120 4.525557 12.154462 2.547077 18 C 1.378694 6.016321 7.784953 6.865582 4.404419 19 C 6.838835 5.091026 4.839906 14.169352 3.864693 20 C 6.810638 4.649404 4.983351 13.511658 3.841329 21 C 6.033559 2.199837 1.321850 12.262851 3.532248 22 C 2.313114 6.493651 7.967142 7.770315 4.786897 23 C 7.377820 5.257281 5.110501 14.437718 4.329266 24 C 2.456036 6.720759 8.646500 5.390158 5.504957 25 C 6.433101 1.322148 1.354853 11.768110 4.084452 26 C 3.735058 7.952272 9.793065 4.831895 6.808657 27 C 2.834899 6.440424 8.542235 4.834452 5.529391 28 C 4.871594 8.793472 10.714900 3.509022 7.898494 29 C 4.217819 7.448507 9.580796 3.511581 6.821620 30 C 5.066451 8.570382 10.619562 2.595381 7.905906 31 C 6.468036 9.698370 11.763379 1.159612 9.226401 32 H 3.327088 4.964035 5.975627 10.936278 2.141834 33 H 2.940992 2.716485 4.200884 9.325675 2.162367 34 H 3.963696 3.304068 3.917954 10.955814 2.197212 35 H 2.798409 5.327318 7.104894 9.326712 2.824712 36 H 4.063839 5.509699 6.830681 11.074540 2.769642 37 H 3.273958 6.411381 7.882707 10.188223 3.500171 38 H 3.758877 2.000152 4.091339 9.619163 1.934404 39 H 5.238669 3.566873 4.853727 11.448875 2.708103 40 H 7.575186 5.908127 5.357131 15.012306 4.726864 41 H 7.550848 5.240321 5.595398 13.920325 4.710303 42 H 6.355518 3.227542 2.150854 12.858414 3.921036 43 H 3.355244 7.340113 8.712087 7.736561 5.803127 44 H 7.158290 2.101011 2.148986 11.969025 4.924219 45 H 4.091363 8.411419 10.104150 5.634152 7.119304 46 H 2.461063 5.629303 7.798279 5.654204 4.722914 47 H 5.835868 9.773856 11.635139 3.488798 8.888243 48 H 4.850066 7.532936 9.720972 3.493037 7.133046 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081566 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859428 4.490453 17 C 3.557832 3.644797 1.394750 3.618241 4.906228 18 C 3.671335 4.390757 5.883859 4.291002 2.217238 19 C 4.450756 4.387592 2.448620 4.880441 5.828769 20 C 4.735819 4.804303 2.438019 4.683214 6.161377 21 C 4.826919 2.529375 3.452451 6.031743 5.404831 22 C 3.915543 4.534749 6.174737 4.771413 2.436475 23 C 5.073290 5.078185 2.793414 5.202024 6.525056 24 C 4.936922 5.496838 7.012076 5.346378 3.584050 25 C 5.612068 3.472980 4.080614 6.529608 6.168959 26 C 6.158960 6.675945 8.318076 6.586656 4.723081 27 C 5.214412 5.678862 6.994701 5.425115 4.119270 28 C 7.350361 7.785748 9.412997 7.668718 5.971556 29 C 6.575380 6.946446 8.261454 6.692275 5.504189 30 C 7.531142 7.905114 9.390058 7.716543 6.299791 31 C 8.911608 9.227511 10.690910 9.029902 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175630 2.618881 34 H 2.743001 1.089171 2.866600 4.223856 3.054083 35 H 2.164646 4.179444 3.549315 1.090393 2.748821 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726857 38 H 3.222407 2.419337 2.720800 3.771885 3.750701 39 H 3.737918 3.885606 2.128408 3.606938 4.928008 40 H 5.167163 5.066203 3.424111 5.667731 6.473076 41 H 5.614695 5.714454 3.422377 5.379478 7.016629 42 H 4.981803 2.865564 3.745359 6.269510 5.555491 43 H 4.951031 5.405479 7.173817 5.815561 3.496365 44 H 6.468583 4.456013 4.879425 7.253674 7.021184 45 H 6.341028 6.897325 8.601451 6.865060 4.848801 46 H 4.564505 5.031205 6.130400 4.701215 3.713340 47 H 8.288520 8.712947 10.405913 8.628139 6.867544 48 H 7.040392 7.345919 8.495960 7.042670 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791233 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491751 4.159096 6.818414 4.215556 4.791864 22 C 6.646796 7.273687 1.367406 8.001191 8.542298 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890907 7.762435 1.475678 9.245001 9.135362 25 C 4.666034 4.190035 7.299436 5.280014 4.851720 26 C 9.115335 9.127095 2.510762 10.481132 10.494479 27 C 8.058932 7.517311 2.482092 9.366381 8.896022 28 C 10.301869 10.113298 3.780893 11.660622 11.493867 29 C 9.375985 8.681283 3.761776 10.665395 10.048622 30 C 10.420909 9.916492 4.270238 11.746652 11.294460 31 C 11.767705 11.135089 5.705981 13.078514 12.502731 32 H 2.754503 3.835482 4.311138 3.979367 4.804530 33 H 4.136649 4.474071 3.596596 5.461205 5.726622 34 H 2.925428 4.168174 4.666854 4.207787 5.167322 35 H 4.583821 3.832192 4.100557 5.607215 4.993668 36 H 3.406241 2.990239 5.353787 4.191225 3.845353 37 H 4.579317 4.618846 4.323584 5.545394 5.575180 38 H 3.999828 2.888772 4.900289 5.050718 4.202139 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389157 4.640253 7.065908 4.039960 5.153779 43 H 7.562935 8.310616 2.211319 8.906857 9.566122 44 H 5.551191 4.730313 8.029454 6.047686 5.283378 45 H 9.255990 9.530186 2.741045 10.622073 10.870138 46 H 7.278563 6.543913 2.668203 8.543991 7.914405 47 H 11.243185 11.149539 4.656573 12.609535 12.527830 48 H 9.700010 8.750819 4.629251 10.935662 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793907 8.835904 0.000000 24 C 7.817011 2.539589 9.776608 0.000000 25 C 2.088616 7.704310 5.338464 7.997308 0.000000 26 C 8.938951 3.035939 11.084367 1.399933 9.195427 27 C 7.884287 3.763273 9.710480 1.399827 7.702749 28 C 9.965301 4.416114 12.180642 2.421252 10.009185 29 C 9.027871 4.946910 10.939485 2.420815 8.652365 30 C 10.006976 5.211787 12.117218 2.794780 9.764368 31 C 11.236772 6.623739 13.388195 4.230548 10.841731 32 H 4.831092 4.224015 4.836643 5.693119 5.969597 33 H 3.243406 3.829507 6.113356 4.585534 3.882362 34 H 2.647157 4.489168 5.156183 5.921517 4.135070 35 H 6.336587 4.874079 5.750352 4.904309 6.507986 36 H 6.022264 5.793398 4.349351 6.405501 6.493227 37 H 6.910323 4.662601 5.961440 5.391953 7.551029 38 H 3.710289 5.646812 5.099108 5.568619 3.194230 39 H 4.615849 7.252680 3.371002 7.380106 4.214254 40 H 4.697738 8.506250 2.160709 9.964709 6.002130 41 H 5.603664 9.413103 2.143075 9.806598 5.336358 42 H 1.080393 6.910514 4.872175 8.184703 3.148067 43 H 7.604666 1.079786 9.805186 2.944076 8.506714 44 H 3.132450 8.545019 5.901569 8.591541 1.080254 45 H 9.156153 2.749299 11.340010 2.161333 9.637395 46 H 7.197643 4.021171 8.793295 2.144979 6.899021 47 H 10.864976 5.081477 13.177747 3.404591 10.970274 48 H 9.296409 5.885199 11.079633 3.404221 8.682627 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140803 8.074823 7.519126 8.387942 33 H 5.726462 4.789510 6.796197 6.024992 6.925610 34 H 6.986970 6.324506 8.191583 7.632497 8.477383 35 H 6.201704 4.737542 7.149409 5.917431 7.029275 36 H 7.666869 6.402976 8.731536 7.639926 8.721941 37 H 6.497239 5.641534 7.608504 6.888023 7.781211 38 H 6.926340 5.151286 7.762791 6.223338 7.459294 39 H 8.772871 6.957408 9.651411 8.028820 9.322660 40 H 11.143014 10.193593 12.371237 11.519806 12.545808 41 H 11.188289 9.440397 12.115185 10.514607 11.810779 42 H 9.238836 8.418544 10.348183 9.620545 10.522965 43 H 2.934093 4.300167 4.263565 5.301779 5.288126 44 H 9.792627 8.146965 10.498710 8.976901 10.127193 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238665 3.322205 0.000000 34 H 9.840981 2.599025 1.779351 0.000000 35 H 8.278154 3.058740 4.261113 4.720132 0.000000 36 H 10.008277 2.496809 4.737948 4.537818 1.776506 37 H 9.099729 2.478569 4.893221 4.857086 1.774729 38 H 8.624263 4.034606 2.557305 3.475648 3.466686 39 H 10.472436 4.285703 4.507766 4.622786 3.501484 40 H 13.904320 4.514570 6.141126 4.681948 6.487701 41 H 12.955642 5.777856 6.575293 6.168816 5.545198 42 H 11.801507 4.751548 3.639206 2.544055 6.733991 43 H 6.629023 5.160644 4.661193 5.263393 5.932397 44 H 11.108791 6.907180 4.771609 5.186597 7.116739 45 H 4.584772 6.835429 5.986957 7.042416 6.638853 46 H 4.601056 5.573712 4.243881 5.789885 3.927039 47 H 2.673484 8.952195 7.713013 9.050986 8.152410 48 H 2.675298 8.048720 6.475232 8.136728 6.159140 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807581 0.000000 39 H 3.114185 4.662194 2.413474 0.000000 40 H 5.007821 6.207919 6.026119 4.947820 0.000000 41 H 4.500214 6.268648 4.752595 2.497633 4.296163 42 H 6.248685 7.041150 4.525515 5.267158 4.289690 43 H 6.833327 5.630705 6.634511 8.310801 9.344187 44 H 7.180129 8.307861 3.719397 4.592610 6.800061 45 H 7.953079 6.665739 7.481909 9.286309 11.196318 46 H 5.601848 5.076269 4.192828 5.928587 9.423356 47 H 9.703393 8.498865 8.809596 10.713116 13.283093 48 H 7.904870 7.330863 6.277382 7.993176 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055529 0.000000 43 H 10.456077 7.579685 0.000000 44 H 5.570311 4.163438 9.350223 0.000000 45 H 11.633144 9.333722 2.299863 10.316032 0.000000 46 H 8.415280 7.800385 4.763209 7.314307 4.292756 47 H 13.169180 11.201580 4.722872 11.469403 2.457479 48 H 10.449413 9.982952 6.317885 8.883975 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413420671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991711096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000153 -0.000001749 -0.000001151 2 9 0.000000099 -0.000001288 -0.000000467 3 9 -0.000000058 0.000000922 -0.000000264 4 8 -0.000000064 0.000000965 0.000000305 5 7 0.000000006 -0.000000469 0.000001529 6 7 -0.000000056 -0.000000327 -0.000000805 7 7 -0.000000018 0.000000219 0.000002117 8 7 -0.000000053 -0.000000481 0.000002793 9 7 -0.000000054 0.000001128 0.000000327 10 6 -0.000000036 0.000000100 -0.000000044 11 6 0.000000071 -0.000000330 -0.000001014 12 6 -0.000000023 -0.000000680 0.000000704 13 6 -0.000000052 0.000000315 -0.000000002 14 6 -0.000000053 0.000000626 -0.000001678 15 6 0.000000024 -0.000000625 -0.000001005 16 6 0.000000061 -0.000000356 -0.000000328 17 6 -0.000000067 0.000001240 0.000000086 18 6 0.000000103 -0.000000818 -0.000000718 19 6 0.000000056 -0.000000215 -0.000000338 20 6 -0.000000082 0.000001463 -0.000000011 21 6 0.000000091 -0.000000960 0.000002049 22 6 0.000000099 -0.000001597 -0.000000943 23 6 -0.000000089 0.000000720 -0.000000148 24 6 0.000000076 -0.000000358 -0.000000500 25 6 0.000000075 0.000000256 0.000002778 26 6 0.000000080 -0.000000868 -0.000000694 27 6 -0.000000007 0.000000600 -0.000000147 28 6 0.000000079 -0.000000474 -0.000000617 29 6 0.000000012 0.000001001 0.000000103 30 6 -0.000000023 0.000000404 -0.000000066 31 6 -0.000000206 0.000000863 0.000000229 32 1 0.000000055 -0.000000754 -0.000001283 33 1 0.000000048 -0.000000776 0.000000836 34 1 0.000000110 -0.000001397 0.000000455 35 1 -0.000000086 0.000001156 -0.000001456 36 1 -0.000000065 0.000000915 -0.000001757 37 1 -0.000000016 0.000000394 -0.000002416 38 1 -0.000000077 0.000000933 0.000000944 39 1 -0.000000148 0.000001795 0.000000204 40 1 0.000000056 -0.000000757 -0.000000510 41 1 -0.000000157 0.000002173 0.000000114 42 1 0.000000121 -0.000001607 0.000001756 43 1 0.000000169 -0.000002268 -0.000001021 44 1 -0.000000069 0.000000831 0.000003314 45 1 0.000000108 -0.000001606 -0.000001026 46 1 -0.000000104 0.000000984 -0.000000023 47 1 0.000000043 -0.000000905 -0.000000625 48 1 -0.000000130 0.000001665 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000064 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= -1.36D-11 DEPred=-5.06D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.10823747D-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= 2.86019176D-03 Quartic linear search produced a step of -0.36480. 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 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 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D100 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00997 -0.00000 -0.00000 0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 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 0.000009 0.000004 NO Predicted change in Energy=-1.352178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716877 2.594892 2 9 0 -3.549013 -0.961872 1.776663 3 9 0 -6.994111 -0.947356 -1.385864 4 8 0 -0.814748 0.224929 -1.275977 5 7 0 -2.101900 2.015406 0.698685 6 7 0 1.550926 -1.060916 0.252292 7 7 0 -1.836201 2.723539 -0.423186 8 7 0 -3.642098 3.569129 0.631602 9 7 0 8.616246 1.014760 -1.665543 10 6 0 -1.510493 -0.227557 -0.142386 11 6 0 -0.881038 -1.589885 0.279218 12 6 0 -1.350826 0.812439 0.994244 13 6 0 -2.997671 -0.432030 -0.467444 14 6 0 -0.814499 -2.562925 -0.902290 15 6 0 0.484312 -1.420835 0.894333 16 6 0 -3.942819 -0.785174 0.493555 17 6 0 -3.470372 -0.263539 -1.768787 18 6 0 2.651575 -0.990973 1.079624 19 6 0 -5.287140 -0.963899 0.218985 20 6 0 -4.810638 -0.433416 -2.097501 21 6 0 -3.185546 2.525986 1.302945 22 6 0 2.407049 -1.309686 2.386692 23 6 0 -5.697942 -0.780527 -1.092144 24 6 0 3.945296 -0.575425 0.504097 25 6 0 -2.786464 3.642795 -0.416295 26 6 0 5.143789 -0.717359 1.213521 27 6 0 3.978003 -0.023380 -0.781862 28 6 0 6.346647 -0.308190 0.660819 29 6 0 5.176105 0.387206 -1.344901 30 6 0 6.366441 0.247980 -0.623225 31 6 0 7.610790 0.671980 -1.200506 32 1 0 -1.537712 -2.008205 1.047574 33 1 0 -0.294328 1.072318 1.085253 34 1 0 -1.710213 0.424356 1.946360 35 1 0 -0.148927 -2.172584 -1.672747 36 1 0 -1.807667 -2.710413 -1.333199 37 1 0 -0.435148 -3.531223 -0.567379 38 1 0 -0.997093 1.175213 -1.371440 39 1 0 -2.754328 0.001181 -2.537042 40 1 0 -5.985199 -1.234257 1.000767 41 1 0 -5.166147 -0.300265 -3.111875 42 1 0 -3.593492 2.113622 2.214420 43 1 0 3.090658 -1.315303 3.222507 44 1 0 -2.856913 4.391237 -1.192066 45 1 0 5.146231 -1.162917 2.202322 46 1 0 3.049898 0.079713 -1.331657 47 1 0 7.271343 -0.422548 1.214924 48 1 0 5.194717 0.816562 -2.340202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605404 4.266534 6.290536 0.000000 5 N 5.066731 3.481430 6.087448 2.960044 0.000000 6 N 2.560455 5.323805 8.701385 3.096033 4.796474 7 N 5.960387 4.621181 6.403612 2.830843 1.353013 8 N 7.148898 4.674376 5.975348 4.776655 2.188781 9 N 9.351761 12.796460 15.735671 9.472025 11.021322 10 C 3.851080 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368280 2.390936 3.829436 12 C 3.658207 2.931277 6.372476 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855207 14 C 3.924387 4.149425 6.405584 2.812787 5.018131 15 C 1.746808 4.154138 7.832642 3.017671 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357724 17 C 6.243757 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239711 9.955892 4.363791 5.637283 19 C 6.533472 2.333978 2.342982 4.863179 4.387724 20 C 7.389970 4.108542 2.353320 4.132245 4.599201 21 C 5.931047 3.538597 5.813688 4.191227 1.341681 22 C 1.716823 5.997315 10.136334 5.113724 5.851174 23 C 7.488397 3.588989 1.339461 4.989019 4.894469 24 C 3.983694 7.611401 11.107696 5.144634 6.581706 25 C 7.093369 5.156889 6.301891 4.038381 2.088110 26 C 4.710919 8.714455 12.415245 6.526077 7.760997 27 C 4.967477 8.005173 11.027503 4.824549 6.581329 28 C 6.084588 9.979804 13.511967 7.437807 8.762333 29 C 6.286458 9.364393 12.243239 5.993448 7.732829 30 C 6.762838 10.273239 13.435579 7.210832 8.751231 31 C 8.194579 11.665085 14.695568 8.437728 9.987395 32 H 2.779034 2.381537 6.067892 3.302794 4.077925 33 H 3.339755 3.899865 7.421090 2.562092 2.075130 34 H 3.327047 2.309028 6.395693 3.350386 2.059503 35 H 4.385493 4.992478 6.959886 2.519685 5.193944 36 H 4.792727 3.970003 5.478169 3.099258 5.152523 37 H 3.834286 4.668218 7.096920 3.841209 5.928413 38 H 5.211162 4.581482 6.361582 0.972319 2.492377 39 H 6.448614 4.490774 4.494517 2.324289 3.866872 40 H 6.940281 2.571228 2.606957 5.834925 5.072630 41 H 8.342752 5.191402 2.596015 4.751949 5.410389 42 H 5.805431 3.106811 5.822013 4.844734 2.128836 43 H 2.454235 6.804454 11.093918 6.153118 6.665279 44 H 8.042153 6.160205 6.756813 4.640647 3.128827 45 H 4.446119 8.707977 12.661336 7.039741 8.055934 46 H 4.891285 7.368323 10.096530 3.867775 5.866023 47 H 6.788082 10.848342 14.510089 8.485794 9.698856 48 H 7.106961 9.826709 12.352720 6.131580 7.994541 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609551 10.663819 12.730620 0.000000 10 C 3.197272 2.982265 4.422400 10.315726 0.000000 11 C 2.488973 4.473403 5.862000 10.038161 1.558814 12 C 3.532721 2.428374 3.602885 10.317845 1.548875 13 C 4.647930 3.362825 4.199102 11.764851 1.535959 14 C 3.030566 5.405564 6.924610 10.115401 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505949 4.193962 4.366857 12.869793 2.575183 17 C 5.471198 3.661120 4.525561 12.154466 2.547077 18 C 1.378694 6.016326 7.784958 6.865582 4.404421 19 C 6.838836 5.091028 4.839912 14.169358 3.864693 20 C 6.810637 4.649405 4.983357 13.511662 3.841329 21 C 6.033565 2.199837 1.321850 12.262871 3.532249 22 C 2.313115 6.493651 7.967143 7.770315 4.786897 23 C 7.377819 5.257283 5.110508 14.437722 4.329266 24 C 2.456036 6.720769 8.646510 5.390158 5.504961 25 C 6.433106 1.322148 1.354853 11.768134 4.084452 26 C 3.735058 7.952286 9.793080 4.831895 6.808661 27 C 2.834900 6.440434 8.542245 4.834452 5.529395 28 C 4.871594 8.793489 10.714918 3.509022 7.898499 29 C 4.217820 7.448520 9.580809 3.511581 6.821626 30 C 5.066451 8.570400 10.619580 2.595381 7.905912 31 C 6.468036 9.698390 11.763400 1.159612 9.226407 32 H 3.327088 4.964034 5.975627 10.936278 2.141834 33 H 2.940999 2.716485 4.200884 9.325692 2.162367 34 H 3.963701 3.304068 3.917954 10.955829 2.197212 35 H 2.798407 5.327318 7.104895 9.326708 2.824711 36 H 4.063837 5.509699 6.830683 11.074536 2.769643 37 H 3.273954 6.411380 7.882708 10.188212 3.500171 38 H 3.758881 2.000150 4.091339 9.619176 1.934404 39 H 5.238669 3.566873 4.853730 11.448878 2.708103 40 H 7.575186 5.908128 5.357138 15.012311 4.726863 41 H 7.550847 5.240323 5.595405 13.920328 4.710303 42 H 6.355523 3.227542 2.150854 12.858433 3.921038 43 H 3.355244 7.340113 8.712087 7.736560 5.803127 44 H 7.158295 2.101011 2.148986 11.969050 4.924219 45 H 4.091361 8.411433 10.104165 5.634152 7.119307 46 H 2.461066 5.629308 7.798283 5.654204 4.722917 47 H 5.835867 9.773875 11.635160 3.488798 8.888249 48 H 4.850068 7.532949 9.720985 3.493037 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859426 4.490454 17 C 3.557832 3.644797 1.394750 3.618239 4.906227 18 C 3.671335 4.390762 5.883861 4.291000 2.217237 19 C 4.450755 4.387593 2.448620 4.880437 5.828769 20 C 4.735817 4.804304 2.438019 4.683211 6.161376 21 C 4.826920 2.529375 3.452453 6.031744 5.404832 22 C 3.915543 4.534749 6.174737 4.771413 2.436475 23 C 5.073288 5.078186 2.793414 5.202019 6.525055 24 C 4.936922 5.496846 7.012079 5.346375 3.584050 25 C 5.612069 3.472980 4.080615 6.529609 6.168960 26 C 6.158958 6.675956 8.318079 6.586651 4.723080 27 C 5.214414 5.678870 6.994704 5.425115 4.119270 28 C 7.350360 7.785760 9.413001 7.668713 5.971556 29 C 6.575382 6.946456 8.261459 6.692273 5.504190 30 C 7.531143 7.905127 9.390063 7.716539 6.299791 31 C 8.911608 9.227525 10.690915 9.029897 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618882 34 H 2.743002 1.089171 2.866600 4.223856 3.054084 35 H 2.164646 4.179445 3.549313 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720800 3.771886 3.750701 39 H 3.737918 3.885607 2.128408 3.606937 4.928007 40 H 5.167162 5.066204 3.424111 5.667726 6.473076 41 H 5.614694 5.714455 3.422377 5.379474 7.016628 42 H 4.981804 2.865564 3.745363 6.269511 5.555493 43 H 4.951031 5.405480 7.173817 5.815561 3.496365 44 H 6.468584 4.456013 4.879426 7.253675 7.021184 45 H 6.341026 6.897335 8.601453 6.865052 4.848799 46 H 4.564508 5.031210 6.130403 4.701219 3.713342 47 H 8.288519 8.712961 10.405917 8.628132 6.867543 48 H 7.040394 7.345929 8.495965 7.042670 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791233 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491755 4.159100 6.818420 4.215562 4.791870 22 C 6.646797 7.273687 1.367406 8.001192 8.542298 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890910 7.762436 1.475678 9.245003 9.135363 25 C 4.666036 4.190037 7.299441 5.280018 4.851724 26 C 9.115338 9.127097 2.510762 10.481134 10.494480 27 C 8.058936 7.517313 2.482092 9.366384 8.896024 28 C 10.301873 10.113300 3.780893 11.660625 11.493868 29 C 9.375989 8.681286 3.761776 10.665399 10.048625 30 C 10.420914 9.916494 4.270238 11.746656 11.294462 31 C 11.767711 11.135093 5.705981 13.078519 12.502734 32 H 2.754502 3.835482 4.311137 3.979366 4.804530 33 H 4.136649 4.474071 3.596602 5.461206 5.726623 34 H 2.925429 4.168175 4.666860 4.207788 5.167322 35 H 4.583818 3.832189 4.100556 5.607210 4.993662 36 H 3.406237 2.990237 5.353786 4.191219 3.845349 37 H 4.579315 4.618845 4.323580 5.545390 5.575177 38 H 3.999828 2.888772 4.900292 5.050718 4.202139 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389162 4.640258 7.065913 4.039968 5.153786 43 H 7.562936 8.310616 2.211319 8.906858 9.566121 44 H 5.551192 4.730315 8.029459 6.047689 5.283382 45 H 9.255993 9.530186 2.741045 10.622075 10.870137 46 H 7.278566 6.543916 2.668203 8.543994 7.914407 47 H 11.243189 11.149541 4.656573 12.609539 12.527831 48 H 9.700015 8.750823 4.629251 10.935667 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793914 8.835904 0.000000 24 C 7.817021 2.539588 9.776609 0.000000 25 C 2.088616 7.704310 5.338469 7.997318 0.000000 26 C 8.938965 3.035939 11.084368 1.399933 9.195442 27 C 7.884296 3.763273 9.710482 1.399827 7.702758 28 C 9.965318 4.416114 12.180644 2.421252 10.009204 29 C 9.027883 4.946909 10.939488 2.420815 8.652379 30 C 10.006992 5.211786 12.117221 2.794780 9.764387 31 C 11.236790 6.623738 13.388199 4.230548 10.841753 32 H 4.831092 4.224015 4.836642 5.693118 5.969597 33 H 3.243405 3.829508 6.113357 4.585544 3.882362 34 H 2.647156 4.489170 5.156184 5.921526 4.135070 35 H 6.336588 4.874080 5.750347 4.904307 6.507987 36 H 6.022265 5.793398 4.349345 6.405499 6.493228 37 H 6.910324 4.662602 5.961435 5.391947 7.551029 38 H 3.710289 5.646811 5.099108 5.568626 3.194230 39 H 4.615852 7.252679 3.371002 7.380106 4.214255 40 H 4.697744 8.506252 2.160709 9.964712 6.002134 41 H 5.603670 9.413102 2.143075 9.806598 5.336362 42 H 1.080393 6.910515 4.872184 8.184712 3.148067 43 H 7.604666 1.079786 9.805186 2.944075 8.506713 44 H 3.132449 8.545019 5.901573 8.591551 1.080254 45 H 9.156167 2.749300 11.340010 2.161333 9.637410 46 H 7.197648 4.021170 8.793298 2.144979 6.899026 47 H 10.864995 5.081477 13.177749 3.404590 10.970295 48 H 9.296421 5.885198 11.079637 3.404221 8.682641 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726475 4.789519 6.796212 6.025004 6.925625 34 H 6.986981 6.324513 8.191595 7.632507 8.477395 35 H 6.201699 4.737543 7.149404 5.917430 7.029271 36 H 7.666863 6.402976 8.731531 7.639926 8.721938 37 H 6.497229 5.641531 7.608493 6.888019 7.781203 38 H 6.926348 5.151293 7.762801 6.223347 7.459305 39 H 8.772872 6.957410 9.651413 8.028823 9.322663 40 H 11.143017 10.193596 12.371241 11.519810 12.545812 41 H 11.188289 9.440398 12.115185 10.514609 11.810781 42 H 9.238849 8.418552 10.348198 9.620557 10.522980 43 H 2.934094 4.300165 4.263565 5.301778 5.288125 44 H 9.792642 8.146975 10.498729 8.976916 10.127212 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238681 3.322204 0.000000 34 H 9.840995 2.599024 1.779351 0.000000 35 H 8.278150 3.058740 4.261114 4.720132 0.000000 36 H 10.008273 2.496808 4.737949 4.537817 1.776506 37 H 9.099719 2.478569 4.893221 4.857086 1.774729 38 H 8.624275 4.034606 2.557305 3.475648 3.466687 39 H 10.472439 4.285704 4.507766 4.622786 3.501482 40 H 13.904325 4.514569 6.141127 4.681950 6.487696 41 H 12.955644 5.777856 6.575294 6.168817 5.545193 42 H 11.801524 4.751549 3.639205 2.544055 6.733992 43 H 6.629022 5.160644 4.661192 5.263394 5.932398 44 H 11.108814 6.907180 4.771609 5.186597 7.116740 45 H 4.584772 6.835426 5.986970 7.042427 6.638847 46 H 4.601056 5.573715 4.243886 5.789891 3.927043 47 H 2.673484 8.952193 7.713030 9.051000 8.152404 48 H 2.675298 8.048722 6.475243 8.136738 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807582 0.000000 39 H 3.114186 4.662194 2.413473 0.000000 40 H 5.007814 6.207915 6.026119 4.947820 0.000000 41 H 4.500210 6.268645 4.752595 2.497633 4.296163 42 H 6.248687 7.041152 4.525515 5.267162 4.289699 43 H 6.833328 5.630705 6.634510 8.310800 9.344189 44 H 7.180130 8.307861 3.719397 4.592611 6.800064 45 H 7.953072 6.665727 7.481916 9.286309 11.196319 46 H 5.601852 5.076271 4.192833 5.928589 9.423359 47 H 9.703386 8.498851 8.809607 10.713118 13.283097 48 H 7.904872 7.330861 6.277392 7.993179 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055536 0.000000 43 H 10.456076 7.579685 0.000000 44 H 5.570315 4.163438 9.350222 0.000000 45 H 11.633143 9.333735 2.299865 10.316047 0.000000 46 H 8.415281 7.800389 4.763207 7.314311 4.292756 47 H 13.169180 11.201598 4.722873 11.469425 2.457479 48 H 10.449415 9.982963 6.317883 8.883990 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409225113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987515665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3336 2795. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000001873 -0.000001249 2 9 0.000000092 -0.000001268 -0.000000448 3 9 -0.000000094 0.000000990 -0.000000232 4 8 -0.000000075 0.000000888 0.000000259 5 7 -0.000000032 -0.000000431 0.000001516 6 7 -0.000000004 -0.000000191 -0.000000809 7 7 -0.000000051 0.000000249 0.000002192 8 7 -0.000000087 -0.000000396 0.000002858 9 7 -0.000000020 0.000001299 0.000000327 10 6 -0.000000059 0.000000088 0.000000021 11 6 0.000000021 -0.000000198 -0.000000975 12 6 0.000000045 -0.000000678 0.000000734 13 6 -0.000000056 0.000000258 -0.000000119 14 6 -0.000000045 0.000000621 -0.000001713 15 6 -0.000000069 -0.000000668 -0.000000907 16 6 0.000000068 -0.000000390 -0.000000341 17 6 -0.000000036 0.000001180 0.000000120 18 6 0.000000144 -0.000000765 -0.000000690 19 6 0.000000039 -0.000000156 -0.000000309 20 6 -0.000000089 0.000001469 -0.000000008 21 6 0.000000181 -0.000001108 0.000002069 22 6 0.000000101 -0.000001725 -0.000000956 23 6 -0.000000067 0.000000745 -0.000000176 24 6 0.000000025 -0.000000378 -0.000000567 25 6 0.000000119 0.000000192 0.000002663 26 6 0.000000148 -0.000000838 -0.000000664 27 6 0.000000014 0.000000522 -0.000000238 28 6 0.000000044 -0.000000340 -0.000000613 29 6 0.000000116 0.000000909 0.000000148 30 6 0.000000076 0.000000504 -0.000000141 31 6 -0.000000430 0.000000659 0.000000321 32 1 0.000000084 -0.000000746 -0.000001290 33 1 0.000000027 -0.000000799 0.000000848 34 1 0.000000113 -0.000001382 0.000000433 35 1 -0.000000079 0.000001156 -0.000001462 36 1 -0.000000044 0.000000926 -0.000001746 37 1 -0.000000021 0.000000380 -0.000002400 38 1 -0.000000056 0.000000944 0.000000936 39 1 -0.000000138 0.000001745 0.000000214 40 1 0.000000040 -0.000000719 -0.000000495 41 1 -0.000000167 0.000002175 0.000000111 42 1 0.000000095 -0.000001571 0.000001734 43 1 0.000000166 -0.000002281 -0.000001035 44 1 -0.000000087 0.000000845 0.000003296 45 1 0.000000103 -0.000001536 -0.000001007 46 1 -0.000000081 0.000000892 -0.000000043 47 1 0.000000015 -0.000000811 -0.000000579 48 1 -0.000000143 0.000001610 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000087 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= 0.00D+00 DEPred=-1.35D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.44768202D-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= 2.86019183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 0.00000 0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00000 0.00000 -0.74549 D7 1.36991 -0.00000 0.00000 0.00000 0.00000 1.36991 D8 3.03581 0.00000 0.00000 -0.00000 -0.00000 3.03581 D9 0.01144 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00001 -0.00001 -1.03238 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0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93238 -0.00000 0.00000 -0.00003 -0.00003 -2.93241 D90 0.21102 -0.00000 0.00000 -0.00003 -0.00003 0.21100 D91 0.22473 -0.00000 0.00000 -0.00003 -0.00003 0.22470 D92 -2.91505 -0.00000 0.00000 -0.00002 -0.00002 -2.91507 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000030 0.000004 NO Predicted change in Energy=-2.420204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716920 2.594884 2 9 0 -3.549005 -0.961868 1.776668 3 9 0 -6.994123 -0.947302 -1.385837 4 8 0 -0.814746 0.224902 -1.275988 5 7 0 -2.101872 2.015396 0.698675 6 7 0 1.550921 -1.060936 0.252289 7 7 0 -1.836166 2.723527 -0.423196 8 7 0 -3.642062 3.569127 0.631584 9 7 0 8.616217 1.014840 -1.665522 10 6 0 -1.510489 -0.227575 -0.142392 11 6 0 -0.881043 -1.589906 0.279213 12 6 0 -1.350808 0.812423 0.994234 13 6 0 -2.997670 -0.432034 -0.467443 14 6 0 -0.814510 -2.562947 -0.902294 15 6 0 0.484308 -1.420863 0.894327 16 6 0 -3.942817 -0.785166 0.493563 17 6 0 -3.470377 -0.263537 -1.768783 18 6 0 2.651570 -0.990995 1.079621 19 6 0 -5.287142 -0.963871 0.219001 20 6 0 -4.810647 -0.433394 -2.097489 21 6 0 -3.185518 2.525982 1.302929 22 6 0 2.407046 -1.309723 2.386687 23 6 0 -5.697950 -0.780492 -1.092126 24 6 0 3.945288 -0.575431 0.504098 25 6 0 -2.786424 3.642787 -0.416310 26 6 0 5.143778 -0.717332 1.213533 27 6 0 3.977993 -0.023400 -0.781868 28 6 0 6.346631 -0.308142 0.660834 29 6 0 5.176090 0.387205 -1.344902 30 6 0 6.366423 0.248014 -0.623216 31 6 0 7.610766 0.672037 -1.200490 32 1 0 -1.537719 -2.008221 1.047569 33 1 0 -0.294308 1.072293 1.085240 34 1 0 -1.710196 0.424346 1.946352 35 1 0 -0.148933 -2.172612 -1.672750 36 1 0 -1.807678 -2.710427 -1.333206 37 1 0 -0.435168 -3.531249 -0.567383 38 1 0 -0.997080 1.175189 -1.371452 39 1 0 -2.754334 0.001175 -2.537041 40 1 0 -5.985200 -1.234220 1.000787 41 1 0 -5.166161 -0.300237 -3.111860 42 1 0 -3.593470 2.113621 2.214403 43 1 0 3.090654 -1.315345 3.222501 44 1 0 -2.856866 4.391230 -1.192081 45 1 0 5.146223 -1.162876 2.202339 46 1 0 3.049889 0.079668 -1.331670 47 1 0 7.271326 -0.422473 1.214949 48 1 0 5.194700 0.816550 -2.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743274 4.676589 0.000000 4 O 4.605411 4.266534 6.290535 0.000000 5 N 5.066739 3.481431 6.087436 2.960043 0.000000 6 N 2.560454 5.323795 8.701388 3.096028 4.796454 7 N 5.960395 4.621186 6.403607 2.830844 1.353013 8 N 7.148907 4.674376 5.975318 4.776650 2.188781 9 N 9.351762 12.796433 15.735659 9.472001 11.021252 10 C 3.851084 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123271 6.368287 2.390936 3.829435 12 C 3.658215 2.931277 6.372470 2.405505 1.448654 13 C 5.009065 2.370808 4.132866 2.418775 2.855206 14 C 3.924382 4.149429 6.405603 2.812784 5.018130 15 C 1.746808 4.154132 7.832646 3.017673 4.305170 16 C 5.227565 1.353762 3.587325 3.733145 3.357721 17 C 6.243760 3.614425 3.609843 2.744777 3.626939 18 C 2.535818 6.239699 9.955892 4.363788 5.637262 19 C 6.533471 2.333978 2.342982 4.863179 4.387718 20 C 7.389972 4.108542 2.353320 4.132245 4.599191 21 C 5.931056 3.538594 5.813659 4.191222 1.341681 22 C 1.716823 5.997305 10.136334 5.113727 5.851166 23 C 7.488398 3.588989 1.339461 4.989019 4.894459 24 C 3.983695 7.611386 11.107693 5.144624 6.581671 25 C 7.093377 5.156892 6.301875 4.038378 2.088110 26 C 4.710920 8.714437 12.415243 6.526065 7.760949 27 C 4.967477 8.005156 11.027497 4.824536 6.581296 28 C 6.084589 9.979783 13.511962 7.437791 8.762276 29 C 6.286458 9.364374 12.243230 5.993430 7.732784 30 C 6.762839 10.273217 13.435571 7.210814 8.751175 31 C 8.194579 11.665060 14.695557 8.437706 9.987332 32 H 2.779033 2.381536 6.067896 3.302794 4.077928 33 H 3.339765 3.899864 7.421085 2.562093 2.075130 34 H 3.327054 2.309026 6.395685 3.350386 2.059502 35 H 4.385487 4.992483 6.959909 2.519683 5.193943 36 H 4.792725 3.970012 5.478192 3.099249 5.152523 37 H 3.834279 4.668219 7.096939 3.841207 5.928412 38 H 5.211169 4.581484 6.361580 0.972319 2.492376 39 H 6.448619 4.490773 4.494518 2.324288 3.866866 40 H 6.940279 2.571228 2.606956 5.834925 5.072624 41 H 8.342756 5.191402 2.596015 4.751949 5.410379 42 H 5.805441 3.106803 5.821977 4.844729 2.128836 43 H 2.454235 6.804443 11.093916 6.153122 6.665273 44 H 8.042161 6.160210 6.756800 4.640645 3.128827 45 H 4.446121 8.707961 12.661338 7.039732 8.055886 46 H 4.891285 7.368309 10.096523 3.867764 5.866003 47 H 6.788083 10.848320 14.510085 8.485777 9.698793 48 H 7.106961 9.826689 12.352708 6.131561 7.994498 6 7 8 9 10 6 N 0.000000 7 N 5.123553 0.000000 8 N 6.967669 2.255851 0.000000 9 N 7.609551 10.663738 12.730534 0.000000 10 C 3.197264 2.982267 4.422396 10.315702 0.000000 11 C 2.488973 4.473404 5.861997 10.038160 1.558813 12 C 3.532702 2.428374 3.602884 10.317794 1.548875 13 C 4.647926 3.362829 4.199094 11.764830 1.535959 14 C 3.030572 5.405565 6.924606 10.115419 2.552607 15 C 1.295926 4.929142 6.480429 8.866422 2.545180 16 C 5.505944 4.193966 4.366848 12.869771 2.575182 17 C 5.471198 3.661120 4.525544 12.154451 2.547077 18 C 1.378694 6.016303 7.784937 6.865582 4.404414 19 C 6.838833 5.091028 4.839895 14.169338 3.864693 20 C 6.810640 4.649402 4.983332 13.511649 3.841329 21 C 6.033545 2.199837 1.321850 12.262798 3.532244 22 C 2.313114 6.493642 7.967136 7.770315 4.786895 23 C 7.377820 5.257280 5.110483 14.437707 4.329265 24 C 2.456036 6.720729 8.646473 5.390158 5.504948 25 C 6.433086 1.322148 1.354853 11.768044 4.084451 26 C 3.735060 7.952233 9.793027 4.831895 6.808647 27 C 2.834897 6.440396 8.542209 4.834451 5.529381 28 C 4.871596 8.793424 10.714853 3.509022 7.898481 29 C 4.217818 7.448468 9.580759 3.511580 6.821608 30 C 5.066451 8.570335 10.619515 2.595380 7.905892 31 C 6.468036 9.698316 11.763323 1.159612 9.226385 32 H 3.327088 4.964037 5.975627 10.936278 2.141834 33 H 2.940976 2.716483 4.200886 9.325634 2.162367 34 H 3.963684 3.304068 3.917954 10.955781 2.197212 35 H 2.798411 5.327318 7.104891 9.326723 2.824713 36 H 4.063841 5.509699 6.830678 11.074550 2.769641 37 H 3.273967 6.411381 7.882704 10.188249 3.500171 38 H 3.758869 2.000151 4.091335 9.619131 1.934404 39 H 5.238670 3.566872 4.853713 11.448865 2.708103 40 H 7.575183 5.908128 5.357121 15.012291 4.726863 41 H 7.550851 5.240318 5.595376 13.920319 4.710303 42 H 6.355506 3.227543 2.150854 12.858367 3.921032 43 H 3.355244 7.340106 8.712082 7.736562 5.803126 44 H 7.158275 2.101011 2.148986 11.968952 4.924219 45 H 4.091367 8.411380 10.104112 5.634151 7.119296 46 H 2.461059 5.629285 7.798263 5.654203 4.722905 47 H 5.835870 9.773804 11.635086 3.488799 8.888230 48 H 4.850064 7.532899 9.720936 3.493036 7.133032 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908652 3.081570 0.000000 15 C 1.507025 2.892265 3.867347 2.493819 0.000000 16 C 3.173013 3.085688 1.393390 3.859434 4.490452 17 C 3.557835 3.644794 1.394750 3.618249 4.906230 18 C 3.671335 4.390744 5.883856 4.291006 2.217238 19 C 4.450759 4.387589 2.448620 4.880450 5.828769 20 C 4.735823 4.804300 2.438019 4.683225 6.161380 21 C 4.826917 2.529375 3.452443 6.031740 5.404827 22 C 3.915543 4.534743 6.174735 4.771414 2.436475 23 C 5.073294 5.078181 2.793414 5.202035 6.525058 24 C 4.936922 5.496817 7.012069 5.346385 3.584050 25 C 5.612068 3.472980 4.080614 6.529607 6.168955 26 C 6.158962 6.675919 8.318068 6.586670 4.723083 27 C 5.214409 5.678843 6.994692 5.425116 4.119268 28 C 7.350363 7.785717 9.412987 7.668733 5.971558 29 C 6.575377 6.946422 8.261444 6.692279 5.504188 30 C 7.531142 7.905085 9.390047 7.716553 6.299791 31 C 8.911607 9.227477 10.690896 9.029913 7.717182 32 H 1.093884 2.827334 2.628894 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175628 2.618877 34 H 2.743002 1.089171 2.866598 4.223857 3.054080 35 H 2.164646 4.179443 3.549321 1.090393 2.748819 36 H 2.171201 4.246902 2.712323 1.092620 3.446459 37 H 2.164334 4.705797 4.022628 1.092554 2.726859 38 H 3.222407 2.419337 2.720801 3.771883 3.750700 39 H 3.737920 3.885604 2.128408 3.606943 4.928010 40 H 5.167166 5.066200 3.424111 5.667740 6.473075 41 H 5.614700 5.714450 3.422377 5.379490 7.016633 42 H 4.981800 2.865565 3.745349 6.269507 5.555488 43 H 4.951031 5.405474 7.173815 5.815561 3.496365 44 H 6.468583 4.456012 4.879426 7.253673 7.021180 45 H 6.341034 6.897299 8.601445 6.865077 4.848804 46 H 4.564499 5.031193 6.130392 4.701208 3.713336 47 H 8.288524 8.712914 10.405903 8.628157 6.867546 48 H 7.040387 7.345896 8.495948 7.042670 6.136451 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623576 6.791232 0.000000 19 C 1.383666 2.782515 7.985271 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491743 4.159083 6.818400 4.215543 4.791846 22 C 6.646791 7.273688 1.367406 8.001188 8.542299 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890899 7.762432 1.475679 9.244995 9.135361 25 C 4.666035 4.190029 7.299419 5.280011 4.851710 26 C 9.115326 9.127092 2.510763 10.481125 10.494478 27 C 8.058923 7.517305 2.482092 9.366374 8.896018 28 C 10.301858 10.113292 3.780893 11.660613 11.493863 29 C 9.375973 8.681275 3.761776 10.665385 10.048616 30 C 10.420897 9.916484 4.270239 11.746642 11.294454 31 C 11.767690 11.135080 5.705981 13.078502 12.502724 32 H 2.754503 3.835483 4.311138 3.979368 4.804532 33 H 4.136647 4.474070 3.596579 5.461202 5.726619 34 H 2.925425 4.168171 4.666842 4.207783 5.167317 35 H 4.583828 3.832204 4.100559 5.607225 4.993682 36 H 3.406249 2.990245 5.353790 4.191238 3.845365 37 H 4.579321 4.618853 4.323593 5.545402 5.575190 38 H 3.999829 2.888772 4.900281 5.050718 4.202138 39 H 3.348938 1.083057 6.579396 3.865515 2.147203 40 H 2.151803 3.864852 8.640554 1.082387 3.408843 41 H 3.838072 2.163536 8.897335 3.398483 1.083084 42 H 3.389144 4.640237 7.065896 4.039940 5.153757 43 H 7.562930 8.310616 2.211319 8.906852 9.566122 44 H 5.551194 4.730310 8.029436 6.047686 5.283371 45 H 9.255983 9.530184 2.741046 10.622069 10.870139 46 H 7.278554 6.543908 2.668202 8.543983 7.914401 47 H 11.243173 11.149533 4.656574 12.609526 12.527826 48 H 9.699998 8.750810 4.629251 10.935651 10.086042 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793889 8.835903 0.000000 24 C 7.816986 2.539589 9.776605 0.000000 25 C 2.088616 7.704302 5.338456 7.997278 0.000000 26 C 8.938917 3.035939 11.084364 1.399934 9.195386 27 C 7.884263 3.763275 9.710474 1.399827 7.702720 28 C 9.965260 4.416114 12.180637 2.421252 10.009135 29 C 9.027838 4.946911 10.939477 2.420815 8.652325 30 C 10.006935 5.211787 12.117211 2.794780 9.764318 31 C 11.236724 6.623739 13.388186 4.230548 10.841672 32 H 4.831092 4.224015 4.836645 5.693119 5.969598 33 H 3.243408 3.829501 6.113352 4.585509 3.882362 34 H 2.647157 4.489161 5.156177 5.921499 4.135070 35 H 6.336584 4.874078 5.750366 4.904314 6.507985 36 H 6.022261 5.793399 4.349365 6.405506 6.493225 37 H 6.910321 4.662605 5.961450 5.391968 7.551028 38 H 3.710285 5.646810 5.099107 5.568604 3.194227 39 H 4.615836 7.252682 3.371003 7.380104 4.214246 40 H 4.697726 8.506246 2.160709 9.964702 6.002128 41 H 5.603644 9.413105 2.143075 9.806599 5.336345 42 H 1.080393 6.910510 4.872151 8.184681 3.148066 43 H 7.604661 1.079786 9.805184 2.944077 8.506707 44 H 3.132449 8.545011 5.901564 8.591510 1.080254 45 H 9.156119 2.749298 11.340009 2.161333 9.637355 46 H 7.197629 4.021173 8.793290 2.144979 6.899004 47 H 10.864930 5.081476 13.177742 3.404591 10.970218 48 H 9.296378 5.885200 11.079624 3.404221 8.682588 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720737 3.722354 2.454245 2.455531 1.435769 32 H 6.807081 6.140800 8.074826 7.519124 8.387943 33 H 5.726430 4.789487 6.796160 6.024964 6.925576 34 H 6.986946 6.324488 8.191554 7.632475 8.477355 35 H 6.201714 4.737541 7.149421 5.917433 7.029283 36 H 7.666880 6.402974 8.731548 7.639927 8.721949 37 H 6.497264 5.641542 7.608531 6.888036 7.781233 38 H 6.926320 5.151269 7.762767 6.223315 7.459269 39 H 8.772869 6.957404 9.651407 8.028814 9.322654 40 H 11.143007 10.193584 12.371227 11.519796 12.545797 41 H 11.188290 9.440395 12.115184 10.514603 11.810776 42 H 9.238806 8.418524 10.348146 9.620517 10.522929 43 H 2.934092 4.300170 4.263565 5.301782 5.288128 44 H 9.792583 8.146934 10.498655 8.976857 10.127138 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405646 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238626 3.322207 0.000000 34 H 9.840951 2.599028 1.779351 0.000000 35 H 8.278163 3.058740 4.261109 4.720131 0.000000 36 H 10.008286 2.496810 4.737946 4.537819 1.776506 37 H 9.099753 2.478568 4.893220 4.857087 1.774729 38 H 8.624234 4.034607 2.557305 3.475647 3.466685 39 H 10.472427 4.285704 4.507765 4.622783 3.501495 40 H 13.904307 4.514572 6.141123 4.681944 6.487712 41 H 12.955637 5.777859 6.575290 6.168811 5.545215 42 H 11.801465 4.751547 3.639209 2.544056 6.733988 43 H 6.629024 5.160644 4.661187 5.263387 5.932396 44 H 11.108726 6.907182 4.771607 5.186596 7.116738 45 H 4.584771 6.835435 5.986925 7.042392 6.638867 46 H 4.601055 5.573707 4.243868 5.789875 3.927030 47 H 2.673484 8.952200 7.712974 9.050955 8.152425 48 H 2.675298 8.048716 6.475207 8.136708 6.159140 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807580 0.000000 39 H 3.114187 4.662200 2.413473 0.000000 40 H 5.007834 6.207927 6.026119 4.947820 0.000000 41 H 4.500226 6.268660 4.752593 2.497634 4.296163 42 H 6.248681 7.041148 4.525511 5.267143 4.289671 43 H 6.833328 5.630708 6.634510 8.310803 9.344181 44 H 7.180128 8.307860 3.719395 4.592604 6.800061 45 H 7.953096 6.665769 7.481891 9.286310 11.196312 46 H 5.601838 5.076266 4.192816 5.928583 9.423349 47 H 9.703409 8.498897 8.809570 10.713112 13.283083 48 H 7.904867 7.330872 6.277360 7.993167 11.847281 41 42 43 44 45 41 H 0.000000 42 H 6.055505 0.000000 43 H 10.456078 7.579682 0.000000 44 H 5.570301 4.163438 9.350215 0.000000 45 H 11.633148 9.333692 2.299857 10.315988 0.000000 46 H 8.415277 7.800373 4.763213 7.314288 4.292756 47 H 13.169180 11.201539 4.722870 11.469342 2.457478 48 H 10.449407 9.982925 6.317889 8.883932 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629036 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6426246001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6004536112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 0.000002 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3322 2927. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000202 -0.000001898 -0.000001038 2 9 0.000000113 -0.000001313 -0.000000315 3 9 -0.000000014 0.000000917 -0.000000262 4 8 -0.000000127 0.000000951 0.000000322 5 7 0.000000033 -0.000000515 0.000001575 6 7 -0.000000000 -0.000000203 -0.000000776 7 7 -0.000000018 0.000000346 0.000001983 8 7 0.000000062 -0.000000599 0.000002755 9 7 -0.000000054 0.000001062 0.000000340 10 6 0.000000091 0.000000049 -0.000000185 11 6 0.000000085 -0.000000354 -0.000001097 12 6 0.000000034 -0.000000790 0.000000794 13 6 0.000000064 0.000000328 0.000000081 14 6 -0.000000076 0.000000690 -0.000001609 15 6 0.000000088 -0.000000565 -0.000001039 16 6 -0.000000000 -0.000000377 -0.000000414 17 6 -0.000000174 0.000001265 -0.000000026 18 6 0.000000135 -0.000000843 -0.000000741 19 6 -0.000000083 -0.000000193 -0.000000390 20 6 -0.000000065 0.000001444 0.000000002 21 6 -0.000000084 -0.000000708 0.000002137 22 6 0.000000066 -0.000001550 -0.000001065 23 6 -0.000000079 0.000000729 -0.000000152 24 6 0.000000035 -0.000000367 -0.000000482 25 6 0.000000012 0.000000323 0.000002762 26 6 -0.000000102 -0.000000889 -0.000000685 27 6 -0.000000084 0.000000539 -0.000000026 28 6 0.000000115 -0.000000507 -0.000000424 29 6 -0.000000229 0.000001019 -0.000000074 30 6 -0.000000073 0.000000322 0.000000041 31 6 0.000000104 0.000001078 0.000000054 32 1 0.000000034 -0.000000764 -0.000001285 33 1 0.000000041 -0.000000727 0.000000824 34 1 0.000000109 -0.000001410 0.000000504 35 1 -0.000000091 0.000001157 -0.000001460 36 1 -0.000000091 0.000000914 -0.000001768 37 1 -0.000000008 0.000000372 -0.000002413 38 1 -0.000000044 0.000000926 0.000000975 39 1 -0.000000169 0.000001759 0.000000175 40 1 0.000000073 -0.000000752 -0.000000499 41 1 -0.000000136 0.000002159 0.000000135 42 1 0.000000156 -0.000001660 0.000001750 43 1 0.000000169 -0.000002304 -0.000001014 44 1 -0.000000072 0.000000790 0.000003330 45 1 0.000000122 -0.000001578 -0.000001038 46 1 -0.000000049 0.000000963 -0.000000030 47 1 0.000000087 -0.000000897 -0.000000602 48 1 -0.000000106 0.000001658 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000067 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= -1.82D-11 DEPred=-2.42D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.02652610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86019157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.436483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716887 2.594890 2 9 0 -3.549011 -0.961873 1.776664 3 9 0 -6.994114 -0.947345 -1.385859 4 8 0 -0.814748 0.224923 -1.275979 5 7 0 -2.101893 2.015404 0.698683 6 7 0 1.550925 -1.060922 0.252291 7 7 0 -1.836193 2.723535 -0.423189 8 7 0 -3.642084 3.569133 0.631602 9 7 0 8.616239 1.014779 -1.665537 10 6 0 -1.510492 -0.227562 -0.142388 11 6 0 -0.881040 -1.589890 0.279216 12 6 0 -1.350822 0.812434 0.994242 13 6 0 -2.997671 -0.432032 -0.467445 14 6 0 -0.814503 -2.562931 -0.902291 15 6 0 0.484311 -1.420842 0.894330 16 6 0 -3.942819 -0.785173 0.493556 17 6 0 -3.470374 -0.263539 -1.768787 18 6 0 2.651573 -0.990979 1.079623 19 6 0 -5.287141 -0.963894 0.218988 20 6 0 -4.810640 -0.433412 -2.097499 21 6 0 -3.185535 2.525989 1.302945 22 6 0 2.407048 -1.309694 2.386691 23 6 0 -5.697944 -0.780520 -1.092141 24 6 0 3.945294 -0.575427 0.504097 25 6 0 -2.786451 3.642794 -0.416298 26 6 0 5.143786 -0.717350 1.213525 27 6 0 3.978001 -0.023386 -0.781865 28 6 0 6.346642 -0.308176 0.660823 29 6 0 5.176102 0.387205 -1.344902 30 6 0 6.366436 0.247989 -0.623223 31 6 0 7.610784 0.671995 -1.200501 32 1 0 -1.537714 -2.008209 1.047572 33 1 0 -0.294324 1.072311 1.085251 34 1 0 -1.710210 0.424353 1.946359 35 1 0 -0.148932 -2.172591 -1.672750 36 1 0 -1.807672 -2.710418 -1.333199 37 1 0 -0.435153 -3.531230 -0.567381 38 1 0 -0.997090 1.175208 -1.371442 39 1 0 -2.754330 0.001179 -2.537043 40 1 0 -5.985200 -1.234251 1.000770 41 1 0 -5.166150 -0.300259 -3.111873 42 1 0 -3.593481 2.113627 2.214420 43 1 0 3.090656 -1.315311 3.222505 44 1 0 -2.856900 4.391236 -1.192069 45 1 0 5.146228 -1.162904 2.202327 46 1 0 3.049896 0.079699 -1.331662 47 1 0 7.271338 -0.422526 1.214932 48 1 0 5.194713 0.816556 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605406 4.266534 6.290536 0.000000 5 N 5.066732 3.481432 6.087447 2.960043 0.000000 6 N 2.560455 5.323803 8.701386 3.096032 4.796470 7 N 5.960388 4.621183 6.403611 2.830842 1.353013 8 N 7.148899 4.674382 5.975351 4.776655 2.188781 9 N 9.351761 12.796454 15.735669 9.472019 11.021304 10 C 3.851081 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368282 2.390936 3.829436 12 C 3.658208 2.931277 6.372475 2.405504 1.448654 13 C 5.009063 2.370808 4.132867 2.418775 2.855208 14 C 3.924386 4.149424 6.405587 2.812788 5.018131 15 C 1.746809 4.154137 7.832643 3.017672 4.305173 16 C 5.227566 1.353762 3.587325 3.733146 3.357725 17 C 6.243758 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239709 9.955892 4.363790 5.637277 19 C 6.533472 2.333978 2.342982 4.863180 4.387725 20 C 7.389970 4.108542 2.353320 4.132245 4.599200 21 C 5.931048 3.538602 5.813690 4.191227 1.341681 22 C 1.716823 5.997312 10.136334 5.113724 5.851170 23 C 7.488397 3.588989 1.339461 4.989020 4.894469 24 C 3.983695 7.611398 11.107695 5.144631 6.581697 25 C 7.093370 5.156892 6.301892 4.038380 2.088110 26 C 4.710919 8.714450 12.415244 6.526073 7.760984 27 C 4.967477 8.005169 11.027502 4.824546 6.581322 28 C 6.084588 9.979799 13.511966 7.437803 8.762317 29 C 6.286458 9.364389 12.243236 5.993443 7.732818 30 C 6.762838 10.273234 13.435577 7.210827 8.751216 31 C 8.194579 11.665079 14.695565 8.437722 9.987379 32 H 2.779034 2.381535 6.067893 3.302794 4.077926 33 H 3.339756 3.899865 7.421090 2.562092 2.075130 34 H 3.327048 2.309028 6.395692 3.350386 2.059503 35 H 4.385494 4.992477 6.959888 2.519685 5.193944 36 H 4.792727 3.970002 5.478173 3.099258 5.152524 37 H 3.834285 4.668217 7.096924 3.841209 5.928413 38 H 5.211163 4.581483 6.361583 0.972319 2.492375 39 H 6.448616 4.490774 4.494517 2.324290 3.866872 40 H 6.940281 2.571228 2.606957 5.834925 5.072631 41 H 8.342753 5.191402 2.596015 4.751949 5.410388 42 H 5.805432 3.106817 5.822015 4.844734 2.128836 43 H 2.454235 6.804451 11.093917 6.153118 6.665276 44 H 8.042154 6.160209 6.756814 4.640645 3.128827 45 H 4.446119 8.707973 12.661337 7.039739 8.055920 46 H 4.891285 7.368320 10.096528 3.867772 5.866019 47 H 6.788082 10.848336 14.510088 8.485789 9.698839 48 H 7.106961 9.826705 12.352717 6.131576 7.994531 6 7 8 9 10 6 N 0.000000 7 N 5.123568 0.000000 8 N 6.967684 2.255851 0.000000 9 N 7.609551 10.663799 12.730596 0.000000 10 C 3.197270 2.982265 4.422401 10.315721 0.000000 11 C 2.488973 4.473402 5.862001 10.038161 1.558814 12 C 3.532717 2.428374 3.602885 10.317833 1.548875 13 C 4.647929 3.362825 4.199106 11.764846 1.535959 14 C 3.030568 5.405563 6.924612 10.115407 2.552607 15 C 1.295926 4.929144 6.480433 8.866422 2.545181 16 C 5.505948 4.193963 4.366862 12.869788 2.575183 17 C 5.471198 3.661119 4.525564 12.154463 2.547077 18 C 1.378694 6.016320 7.784951 6.865582 4.404419 19 C 6.838836 5.091028 4.839917 14.169353 3.864693 20 C 6.810638 4.649405 4.983360 13.511659 3.841329 21 C 6.033560 2.199837 1.321850 12.262851 3.532251 22 C 2.313114 6.493647 7.967138 7.770315 4.786896 23 C 7.377820 5.257283 5.110512 14.437719 4.329266 24 C 2.456036 6.720759 8.646498 5.390158 5.504957 25 C 6.433101 1.322148 1.354853 11.768110 4.084453 26 C 3.735058 7.952272 9.793063 4.831895 6.808657 27 C 2.834899 6.440425 8.542235 4.834452 5.529392 28 C 4.871594 8.793472 10.714898 3.509022 7.898495 29 C 4.217820 7.448508 9.580795 3.511581 6.821621 30 C 5.066451 8.570383 10.619560 2.595381 7.905907 31 C 6.468036 9.698371 11.763377 1.159612 9.226402 32 H 3.327088 4.964033 5.975629 10.936278 2.141833 33 H 2.940994 2.716485 4.200883 9.325679 2.162367 34 H 3.963698 3.304068 3.917954 10.955818 2.197212 35 H 2.798411 5.327317 7.104896 9.326715 2.824711 36 H 4.063839 5.509699 6.830686 11.074542 2.769643 37 H 3.273956 6.411380 7.882710 10.188222 3.500171 38 H 3.758878 2.000148 4.091339 9.619164 1.934404 39 H 5.238670 3.566872 4.853732 11.448876 2.708104 40 H 7.575186 5.908129 5.357142 15.012307 4.726864 41 H 7.550848 5.240322 5.595407 13.920326 4.710303 42 H 6.355519 3.227542 2.150854 12.858414 3.921039 43 H 3.355244 7.340109 8.712081 7.736560 5.803126 44 H 7.158290 2.101011 2.148986 11.969025 4.924219 45 H 4.091363 8.411418 10.104147 5.634151 7.119304 46 H 2.461064 5.629304 7.798279 5.654204 4.722915 47 H 5.835868 9.773856 11.635137 3.488798 8.888244 48 H 4.850067 7.532938 9.720972 3.493038 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859426 4.490453 17 C 3.557833 3.644797 1.394750 3.618241 4.906228 18 C 3.671335 4.390758 5.883859 4.291003 2.217238 19 C 4.450756 4.387593 2.448620 4.880438 5.828769 20 C 4.735818 4.804304 2.438019 4.683213 6.161377 21 C 4.826922 2.529375 3.452457 6.031746 5.404832 22 C 3.915543 4.534746 6.174736 4.771415 2.436475 23 C 5.073290 5.078185 2.793414 5.202021 6.525056 24 C 4.936923 5.496839 7.012076 5.346379 3.584050 25 C 5.612069 3.472980 4.080617 6.529609 6.168958 26 C 6.158960 6.675946 8.318076 6.586657 4.723081 27 C 5.214413 5.678865 6.994701 5.425116 4.119270 28 C 7.350361 7.785749 9.412998 7.668720 5.971556 29 C 6.575381 6.946449 8.261455 6.692276 5.504189 30 C 7.531143 7.905116 9.390059 7.716544 6.299791 31 C 8.911608 9.227513 10.690910 9.029903 7.717183 32 H 1.093884 2.827331 2.628894 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618881 34 H 2.743002 1.089171 2.866600 4.223856 3.054084 35 H 2.164646 4.179445 3.549313 1.090393 2.748822 36 H 2.171201 4.246903 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771886 3.750700 39 H 3.737918 3.885607 2.128409 3.606938 4.928008 40 H 5.167162 5.066204 3.424111 5.667728 6.473076 41 H 5.614695 5.714455 3.422377 5.379476 7.016629 42 H 4.981806 2.865564 3.745366 6.269514 5.555492 43 H 4.951031 5.405477 7.173816 5.815563 3.496365 44 H 6.468584 4.456013 4.879427 7.253675 7.021183 45 H 6.341028 6.897325 8.601451 6.865060 4.848800 46 H 4.564506 5.031208 6.130400 4.701217 3.713340 47 H 8.288520 8.712949 10.405913 8.628140 6.867544 48 H 7.040392 7.345923 8.495961 7.042671 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791233 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390403 8.129552 2.423753 0.000000 21 C 3.491760 4.159103 6.818414 4.215566 4.791872 22 C 6.646795 7.273686 1.367406 8.001191 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890908 7.762435 1.475678 9.245001 9.135362 25 C 4.666039 4.190038 7.299434 5.280020 4.851725 26 C 9.115335 9.127095 2.510762 10.481132 10.494479 27 C 8.058933 7.517311 2.482092 9.366382 8.896023 28 C 10.301870 10.113298 3.780893 11.660622 11.493867 29 C 9.375986 8.681283 3.761776 10.665396 10.048623 30 C 10.420910 9.916492 4.270238 11.746653 11.294460 31 C 11.767706 11.135090 5.705981 13.078515 12.502731 32 H 2.754502 3.835482 4.311138 3.979366 4.804530 33 H 4.136649 4.474072 3.596597 5.461206 5.726623 34 H 2.925429 4.168174 4.666856 4.207788 5.167322 35 H 4.583818 3.832190 4.100560 5.607211 4.993664 36 H 3.406237 2.990239 5.353789 4.191221 3.845352 37 H 4.579315 4.618846 4.323584 5.545392 5.575179 38 H 3.999829 2.888773 4.900288 5.050719 4.202140 39 H 3.348938 1.083056 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389167 4.640260 7.065907 4.039971 5.153788 43 H 7.562934 8.310615 2.211318 8.906856 9.566121 44 H 5.551195 4.730316 8.029452 6.047692 5.283382 45 H 9.255990 9.530185 2.741045 10.622073 10.870138 46 H 7.278563 6.543914 2.668203 8.543992 7.914406 47 H 11.243185 11.149539 4.656573 12.609536 12.527829 48 H 9.700011 8.750820 4.629251 10.935663 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867601 0.000000 23 C 4.793917 8.835903 0.000000 24 C 7.817010 2.539588 9.776609 0.000000 25 C 2.088616 7.704305 5.338470 7.997306 0.000000 26 C 8.938950 3.035939 11.084367 1.399933 9.195425 27 C 7.884287 3.763273 9.710480 1.399827 7.702748 28 C 9.965300 4.416114 12.180643 2.421252 10.009183 29 C 9.027871 4.946909 10.939485 2.420815 8.652365 30 C 10.006975 5.211786 12.117219 2.794780 9.764367 31 C 11.236771 6.623738 13.388195 4.230548 10.841730 32 H 4.831095 4.224015 4.836642 5.693119 5.969597 33 H 3.243404 3.829504 6.113356 4.585536 3.882361 34 H 2.647157 4.489167 5.156183 5.921520 4.135070 35 H 6.336590 4.874083 5.750348 4.904312 6.507986 36 H 6.022269 5.793399 4.349348 6.405503 6.493229 37 H 6.910327 4.662603 5.961438 5.391953 7.551030 38 H 3.710289 5.646809 5.099109 5.568619 3.194229 39 H 4.615854 7.252680 3.371002 7.380106 4.214256 40 H 4.697748 8.506250 2.160709 9.964710 6.002136 41 H 5.603671 9.413102 2.143075 9.806598 5.336362 42 H 1.080393 6.910510 4.872186 8.184701 3.148067 43 H 7.604661 1.079786 9.805185 2.944075 8.506708 44 H 3.132450 8.545014 5.901574 8.591540 1.080254 45 H 9.156151 2.749300 11.340009 2.161333 9.637393 46 H 7.197644 4.021170 8.793296 2.144979 6.899021 47 H 10.864975 5.081477 13.177747 3.404590 10.970272 48 H 9.296410 5.885198 11.079634 3.404221 8.682628 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140803 8.074823 7.519126 8.387942 33 H 5.726463 4.789513 6.796199 6.024995 6.925613 34 H 6.986972 6.324509 8.191585 7.632500 8.477385 35 H 6.201707 4.737545 7.149412 5.917434 7.029277 36 H 7.666870 6.402978 8.731537 7.639928 8.721943 37 H 6.497238 5.641533 7.608503 6.888023 7.781211 38 H 6.926340 5.151287 7.762791 6.223339 7.459295 39 H 8.772872 6.957409 9.651412 8.028821 9.322661 40 H 11.143014 10.193593 12.371237 11.519807 12.545808 41 H 11.188289 9.440397 12.115184 10.514607 11.810779 42 H 9.238834 8.418544 10.348181 9.620545 10.522964 43 H 2.934093 4.300166 4.263565 5.301779 5.288125 44 H 9.792625 8.146964 10.498708 8.976900 10.127191 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238667 3.322204 0.000000 34 H 9.840984 2.599024 1.779351 0.000000 35 H 8.278157 3.058740 4.261114 4.720132 0.000000 36 H 10.008279 2.496807 4.737949 4.537817 1.776506 37 H 9.099728 2.478570 4.893221 4.857087 1.774729 38 H 8.624264 4.034606 2.557304 3.475647 3.466687 39 H 10.472437 4.285704 4.507767 4.622786 3.501483 40 H 13.904321 4.514569 6.141126 4.681949 6.487697 41 H 12.955642 5.777856 6.575293 6.168816 5.545194 42 H 11.801506 4.751551 3.639203 2.544055 6.733994 43 H 6.629022 5.160644 4.661189 5.263391 5.932401 44 H 11.108790 6.907180 4.771608 5.186597 7.116739 45 H 4.584772 6.835428 5.986957 7.042418 6.638856 46 H 4.601056 5.573713 4.243884 5.789889 3.927041 47 H 2.673484 8.952195 7.713015 9.050988 8.152413 48 H 2.675298 8.048720 6.475236 8.136732 6.159143 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114187 4.662195 2.413476 0.000000 40 H 5.007816 6.207917 6.026120 4.947820 0.000000 41 H 4.500213 6.268648 4.752596 2.497633 4.296163 42 H 6.248690 7.041155 4.525514 5.267163 4.289703 43 H 6.833329 5.630707 6.634508 8.310800 9.344187 44 H 7.180132 8.307861 3.719396 4.592611 6.800067 45 H 7.953080 6.665739 7.481908 9.286310 11.196317 46 H 5.601850 5.076269 4.192829 5.928588 9.423357 47 H 9.703394 8.498864 8.809596 10.713117 13.283093 48 H 7.904873 7.330863 6.277384 7.993177 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055537 0.000000 43 H 10.456076 7.579679 0.000000 44 H 5.570315 4.163439 9.350217 0.000000 45 H 11.633144 9.333719 2.299863 10.316029 0.000000 46 H 8.415280 7.800386 4.763208 7.314306 4.292755 47 H 13.169180 11.201578 4.722872 11.469401 2.457479 48 H 10.449413 9.982953 6.317884 8.883975 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411187700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989478317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000033 -0.000001776 -0.000001349 2 9 0.000000038 -0.000001249 -0.000000614 3 9 -0.000000190 0.000000961 -0.000000244 4 8 -0.000000054 0.000000793 0.000000206 5 7 0.000000125 -0.000000503 0.000001638 6 7 -0.000000107 -0.000000205 -0.000000659 7 7 -0.000000143 0.000000188 0.000002348 8 7 -0.000000063 -0.000000257 0.000002695 9 7 -0.000000265 0.000001264 0.000000412 10 6 -0.000000118 0.000000058 0.000000196 11 6 0.000000007 -0.000000091 -0.000000879 12 6 0.000000018 -0.000000604 0.000000647 13 6 -0.000000145 0.000000278 -0.000000326 14 6 -0.000000009 0.000000573 -0.000001771 15 6 0.000000147 -0.000000715 -0.000000957 16 6 0.000000159 -0.000000354 -0.000000076 17 6 0.000000079 0.000001185 0.000000248 18 6 -0.000000093 -0.000000690 -0.000000889 19 6 0.000000116 -0.000000174 -0.000000268 20 6 -0.000000154 0.000001468 -0.000000016 21 6 0.000000296 -0.000001324 0.000001819 22 6 0.000000214 -0.000001855 -0.000000829 23 6 0.000000021 0.000000759 -0.000000257 24 6 0.000000057 -0.000000343 -0.000000573 25 6 -0.000000048 0.000000263 0.000002780 26 6 0.000000246 -0.000000834 -0.000000713 27 6 -0.000000065 0.000000554 -0.000000263 28 6 -0.000000087 -0.000000489 -0.000000375 29 6 -0.000000052 0.000000882 0.000000152 30 6 -0.000000123 0.000000488 -0.000000089 31 6 0.000000233 0.000000778 0.000000056 32 1 0.000000109 -0.000000776 -0.000001274 33 1 0.000000045 -0.000000851 0.000000855 34 1 0.000000092 -0.000001365 0.000000388 35 1 -0.000000067 0.000001164 -0.000001463 36 1 -0.000000039 0.000000931 -0.000001742 37 1 -0.000000031 0.000000395 -0.000002406 38 1 -0.000000095 0.000000982 0.000000901 39 1 -0.000000087 0.000001780 0.000000238 40 1 0.000000029 -0.000000728 -0.000000484 41 1 -0.000000178 0.000002182 0.000000098 42 1 0.000000036 -0.000001519 0.000001787 43 1 0.000000198 -0.000002277 -0.000001004 44 1 -0.000000080 0.000000859 0.000003321 45 1 0.000000107 -0.000001544 -0.000000983 46 1 -0.000000072 0.000000885 -0.000000040 47 1 0.000000074 -0.000000799 -0.000000585 48 1 -0.000000115 0.000001656 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000000920 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 0.000000079 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= 5.91D-12 DEPred=-1.44D-11 R=-4.12D-01 Trust test=-4.12D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.06763285D-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= 2.86019198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 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0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93239 -0.00000 0.00000 -0.00002 -0.00002 -2.93242 D90 0.21102 -0.00000 0.00000 -0.00002 -0.00002 0.21100 D91 0.22472 -0.00000 0.00000 -0.00002 -0.00002 0.22470 D92 -2.91505 -0.00000 0.00000 -0.00002 -0.00002 -2.91507 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000025 0.000004 NO Predicted change in Energy=-1.978722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716922 2.594884 2 9 0 -3.549006 -0.961870 1.776669 3 9 0 -6.994124 -0.947294 -1.385836 4 8 0 -0.814745 0.224900 -1.275987 5 7 0 -2.101871 2.015395 0.698675 6 7 0 1.550921 -1.060937 0.252290 7 7 0 -1.836162 2.723527 -0.423194 8 7 0 -3.642064 3.569123 0.631579 9 7 0 8.616216 1.014846 -1.665523 10 6 0 -1.510489 -0.227576 -0.142391 11 6 0 -0.881043 -1.589908 0.279214 12 6 0 -1.350808 0.812422 0.994235 13 6 0 -2.997670 -0.432035 -0.467442 14 6 0 -0.814510 -2.562949 -0.902294 15 6 0 0.484308 -1.420865 0.894328 16 6 0 -3.942817 -0.785166 0.493563 17 6 0 -3.470376 -0.263535 -1.768781 18 6 0 2.651570 -0.990997 1.079621 19 6 0 -5.287143 -0.963869 0.219002 20 6 0 -4.810647 -0.433389 -2.097488 21 6 0 -3.185520 2.525978 1.302925 22 6 0 2.407047 -1.309725 2.386687 23 6 0 -5.697950 -0.780488 -1.092125 24 6 0 3.945287 -0.575432 0.504097 25 6 0 -2.786421 3.642786 -0.416312 26 6 0 5.143778 -0.717329 1.213533 27 6 0 3.977992 -0.023403 -0.781869 28 6 0 6.346631 -0.308139 0.660835 29 6 0 5.176090 0.387204 -1.344904 30 6 0 6.366423 0.248016 -0.623216 31 6 0 7.610766 0.672041 -1.200490 32 1 0 -1.537718 -2.008224 1.047570 33 1 0 -0.294308 1.072291 1.085242 34 1 0 -1.710197 0.424345 1.946353 35 1 0 -0.148932 -2.172614 -1.672749 36 1 0 -1.807679 -2.710427 -1.333205 37 1 0 -0.435170 -3.531251 -0.567382 38 1 0 -0.997078 1.175187 -1.371450 39 1 0 -2.754333 0.001177 -2.537040 40 1 0 -5.985201 -1.234218 1.000787 41 1 0 -5.166161 -0.300230 -3.111859 42 1 0 -3.593476 2.113617 2.214397 43 1 0 3.090656 -1.315348 3.222500 44 1 0 -2.856861 4.391229 -1.192083 45 1 0 5.146223 -1.162873 2.202340 46 1 0 3.049889 0.079663 -1.331672 47 1 0 7.271325 -0.422467 1.214950 48 1 0 5.194699 0.816547 -2.340210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743277 4.676589 0.000000 4 O 4.605411 4.266533 6.290534 0.000000 5 N 5.066740 3.481433 6.087434 2.960043 0.000000 6 N 2.560454 5.323795 8.701388 3.096027 4.796454 7 N 5.960394 4.621189 6.403607 2.830845 1.353013 8 N 7.148909 4.674376 5.975307 4.776648 2.188782 9 N 9.351762 12.796433 15.735657 9.472000 11.021248 10 C 3.851084 2.894396 5.668721 1.404932 2.467397 11 C 2.836570 3.123271 6.368288 2.390935 3.829435 12 C 3.658215 2.931277 6.372468 2.405505 1.448654 13 C 5.009065 2.370808 4.132866 2.418774 2.855206 14 C 3.924382 4.149429 6.405605 2.812783 5.018130 15 C 1.746808 4.154133 7.832647 3.017673 4.305170 16 C 5.227566 1.353762 3.587325 3.733145 3.357721 17 C 6.243761 3.614425 3.609843 2.744775 3.626937 18 C 2.535818 6.239700 9.955892 4.363786 5.637261 19 C 6.533473 2.333978 2.342982 4.863178 4.387716 20 C 7.389974 4.108542 2.353320 4.132243 4.599189 21 C 5.931059 3.538593 5.813649 4.191220 1.341681 22 C 1.716823 5.997307 10.136335 5.113726 5.851167 23 C 7.488399 3.588989 1.339461 4.989018 4.894457 24 C 3.983695 7.611386 11.107693 5.144622 6.581669 25 C 7.093378 5.156894 6.301871 4.038377 2.088110 26 C 4.710920 8.714437 12.415243 6.526063 7.760947 27 C 4.967477 8.005157 11.027496 4.824535 6.581296 28 C 6.084589 9.979783 13.511962 7.437790 8.762273 29 C 6.286458 9.364374 12.243229 5.993429 7.732783 30 C 6.762839 10.273217 13.435570 7.210812 8.751173 31 C 8.194580 11.665060 14.695557 8.437705 9.987329 32 H 2.779033 2.381537 6.067899 3.302794 4.077929 33 H 3.339764 3.899864 7.421084 2.562094 2.075130 34 H 3.327056 2.309026 6.395683 3.350386 2.059502 35 H 4.385486 4.992483 6.959912 2.519682 5.193943 36 H 4.792725 3.970011 5.478195 3.099247 5.152522 37 H 3.834279 4.668219 7.096941 3.841206 5.928413 38 H 5.211168 4.581484 6.361579 0.972319 2.492376 39 H 6.448619 4.490773 4.494518 2.324286 3.866863 40 H 6.940281 2.571228 2.606956 5.834924 5.072623 41 H 8.342758 5.191403 2.596015 4.751947 5.410375 42 H 5.805446 3.106800 5.821964 4.844726 2.128836 43 H 2.454235 6.804446 11.093917 6.153122 6.665274 44 H 8.042161 6.160212 6.756797 4.640644 3.128827 45 H 4.446121 8.707962 12.661338 7.039731 8.055884 46 H 4.891285 7.368310 10.096522 3.867763 5.866004 47 H 6.788083 10.848320 14.510085 8.485775 9.698790 48 H 7.106961 9.826690 12.352707 6.131561 7.994498 6 7 8 9 10 6 N 0.000000 7 N 5.123551 0.000000 8 N 6.967668 2.255851 0.000000 9 N 7.609551 10.663731 12.730531 0.000000 10 C 3.197263 2.982268 4.422394 10.315701 0.000000 11 C 2.488972 4.473404 5.861996 10.038161 1.558813 12 C 3.532702 2.428374 3.602884 10.317793 1.548875 13 C 4.647925 3.362831 4.199090 11.764829 1.535959 14 C 3.030572 5.405565 6.924603 10.115420 2.552607 15 C 1.295926 4.929141 6.480429 8.866422 2.545180 16 C 5.505944 4.193968 4.366845 12.869771 2.575182 17 C 5.471198 3.661120 4.525535 12.154449 2.547076 18 C 1.378694 6.016301 7.784938 6.865582 4.404413 19 C 6.838833 5.091029 4.839889 14.169337 3.864692 20 C 6.810639 4.649402 4.983322 13.511647 3.841328 21 C 6.033545 2.199837 1.321850 12.262796 3.532242 22 C 2.313114 6.493641 7.967139 7.770316 4.786895 23 C 7.377820 5.257280 5.110473 14.437706 4.329265 24 C 2.456036 6.720726 8.646472 5.390158 5.504947 25 C 6.433084 1.322148 1.354853 11.768038 4.084451 26 C 3.735061 7.952228 9.793026 4.831895 6.808646 27 C 2.834896 6.440393 8.542209 4.834451 5.529380 28 C 4.871596 8.793419 10.714851 3.509023 7.898480 29 C 4.217818 7.448465 9.580758 3.511581 6.821607 30 C 5.066451 8.570330 10.619513 2.595381 7.905891 31 C 6.468037 9.698310 11.763321 1.159612 9.226384 32 H 3.327088 4.964039 5.975627 10.936279 2.141834 33 H 2.940976 2.716482 4.200887 9.325633 2.162367 34 H 3.963686 3.304067 3.917955 10.955781 2.197212 35 H 2.798410 5.327319 7.104888 9.326724 2.824713 36 H 4.063841 5.509700 6.830673 11.074551 2.769640 37 H 3.273968 6.411382 7.882702 10.188252 3.500171 38 H 3.758867 2.000152 4.091333 9.619127 1.934405 39 H 5.238669 3.566871 4.853705 11.448862 2.708102 40 H 7.575184 5.908130 5.357116 15.012291 4.726863 41 H 7.550851 5.240317 5.595364 13.920317 4.710303 42 H 6.355507 3.227542 2.150853 12.858368 3.921029 43 H 3.355244 7.340104 8.712086 7.736562 5.803126 44 H 7.158272 2.101011 2.148986 11.968943 4.924219 45 H 4.091367 8.411375 10.104111 5.634152 7.119294 46 H 2.461058 5.629285 7.798264 5.654203 4.722905 47 H 5.835871 9.773797 11.635084 3.488800 8.888229 48 H 4.850064 7.532896 9.720935 3.493036 7.133032 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908652 3.081570 0.000000 15 C 1.507025 2.892266 3.867347 2.493819 0.000000 16 C 3.173013 3.085688 1.393390 3.859434 4.490452 17 C 3.557836 3.644793 1.394750 3.618250 4.906230 18 C 3.671335 4.390744 5.883855 4.291005 2.217238 19 C 4.450760 4.387588 2.448620 4.880451 5.828770 20 C 4.735824 4.804298 2.438019 4.683227 6.161381 21 C 4.826916 2.529374 3.452438 6.031737 5.404828 22 C 3.915543 4.534744 6.174735 4.771414 2.436475 23 C 5.073295 5.078179 2.793414 5.202037 6.525059 24 C 4.936922 5.496817 7.012069 5.346385 3.584050 25 C 5.612067 3.472980 4.080613 6.529606 6.168955 26 C 6.158962 6.675918 8.318068 6.586671 4.723083 27 C 5.214409 5.678844 6.994692 5.425115 4.119268 28 C 7.350363 7.785716 9.412986 7.668734 5.971558 29 C 6.575377 6.946422 8.261443 6.692278 5.504188 30 C 7.531142 7.905084 9.390046 7.716554 6.299791 31 C 8.911608 9.227477 10.690896 9.029914 7.717183 32 H 1.093884 2.827334 2.628896 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175628 2.618877 34 H 2.743003 1.089171 2.866598 4.223857 3.054081 35 H 2.164646 4.179444 3.549322 1.090393 2.748819 36 H 2.171201 4.246902 2.712323 1.092620 3.446459 37 H 2.164334 4.705798 4.022628 1.092554 2.726860 38 H 3.222406 2.419337 2.720801 3.771882 3.750699 39 H 3.737921 3.885602 2.128408 3.606944 4.928010 40 H 5.167167 5.066199 3.424111 5.667741 6.473077 41 H 5.614702 5.714449 3.422377 5.379492 7.016634 42 H 4.981799 2.865565 3.745342 6.269504 5.555490 43 H 4.951031 5.405476 7.173815 5.815561 3.496365 44 H 6.468583 4.456012 4.879426 7.253672 7.021179 45 H 6.341034 6.897297 8.601445 6.865078 4.848804 46 H 4.564499 5.031194 6.130391 4.701206 3.713336 47 H 8.288524 8.712913 10.405902 8.628158 6.867547 48 H 7.040387 7.345897 8.495948 7.042669 6.136451 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623576 6.791231 0.000000 19 C 1.383666 2.782515 7.985271 0.000000 20 C 2.755072 1.390404 8.129552 2.423753 0.000000 21 C 3.491739 4.159075 6.818401 4.215535 4.791836 22 C 6.646792 7.273688 1.367406 8.001189 8.542300 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890899 7.762430 1.475679 9.244995 9.135360 25 C 4.666035 4.190025 7.299418 5.280010 4.851705 26 C 9.115326 9.127091 2.510763 10.481125 10.494477 27 C 8.058922 7.517304 2.482092 9.366373 8.896017 28 C 10.301857 10.113291 3.780893 11.660612 11.493862 29 C 9.375973 8.681273 3.761776 10.665385 10.048615 30 C 10.420896 9.916482 4.270239 11.746641 11.294453 31 C 11.767690 11.135078 5.705982 13.078501 12.502722 32 H 2.754504 3.835485 4.311138 3.979370 4.804535 33 H 4.136647 4.474069 3.596579 5.461201 5.726618 34 H 2.925424 4.168169 4.666843 4.207781 5.167315 35 H 4.583828 3.832205 4.100557 5.607227 4.993684 36 H 3.406249 2.990246 5.353790 4.191239 3.845367 37 H 4.579321 4.618854 4.323594 5.545403 5.575192 38 H 3.999829 2.888770 4.900279 5.050718 4.202136 39 H 3.348938 1.083057 6.579394 3.865515 2.147203 40 H 2.151803 3.864852 8.640555 1.082387 3.408843 41 H 3.838073 2.163536 8.897335 3.398483 1.083084 42 H 3.389137 4.640228 7.065900 4.039930 5.153746 43 H 7.562931 8.310617 2.211319 8.906854 9.566123 44 H 5.551195 4.730307 8.029433 6.047685 5.283368 45 H 9.255983 9.530183 2.741046 10.622069 10.870139 46 H 7.278554 6.543906 2.668203 8.543983 7.914399 47 H 11.243173 11.149532 4.656574 12.609526 12.527825 48 H 9.699998 8.750808 4.629251 10.935651 10.086040 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793880 8.835904 0.000000 24 C 7.816987 2.539589 9.776605 0.000000 25 C 2.088615 7.704302 5.338452 7.997275 0.000000 26 C 8.938918 3.035938 11.084364 1.399934 9.195382 27 C 7.884265 3.763275 9.710473 1.399827 7.702718 28 C 9.965260 4.416114 12.180636 2.421252 10.009130 29 C 9.027839 4.946911 10.939476 2.420815 8.652322 30 C 10.006935 5.211787 12.117210 2.794780 9.764314 31 C 11.236724 6.623739 13.388185 4.230548 10.841667 32 H 4.831091 4.224015 4.836648 5.693119 5.969599 33 H 3.243409 3.829501 6.113351 4.585508 3.882362 34 H 2.647157 4.489164 5.156176 5.921500 4.135070 35 H 6.336582 4.874077 5.750368 4.904313 6.507984 36 H 6.022256 5.793399 4.349367 6.405506 6.493223 37 H 6.910318 4.662606 5.961452 5.391970 7.551027 38 H 3.710283 5.646809 5.099106 5.568601 3.194226 39 H 4.615828 7.252681 3.371003 7.380102 4.214241 40 H 4.697720 8.506248 2.160709 9.964703 6.002127 41 H 5.603633 9.413106 2.143075 9.806598 5.336339 42 H 1.080393 6.910516 4.872139 8.184685 3.148066 43 H 7.604666 1.079786 9.805185 2.944077 8.506708 44 H 3.132449 8.545010 5.901561 8.591506 1.080254 45 H 9.156119 2.749297 11.340009 2.161333 9.637350 46 H 7.197631 4.021174 8.793289 2.144979 6.899003 47 H 10.864929 5.081476 13.177742 3.404591 10.970212 48 H 9.296379 5.885201 11.079623 3.404221 8.682585 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807081 6.140800 8.074826 7.519124 8.387943 33 H 5.726428 4.789488 6.796159 6.024965 6.925575 34 H 6.986947 6.324490 8.191555 7.632477 8.477356 35 H 6.201714 4.737540 7.149421 5.917432 7.029283 36 H 7.666881 6.402973 8.731549 7.639926 8.721949 37 H 6.497266 5.641542 7.608534 6.888037 7.781236 38 H 6.926317 5.151267 7.762764 6.223313 7.459266 39 H 8.772867 6.957401 9.651405 8.028811 9.322652 40 H 11.143008 10.193584 12.371228 11.519796 12.545797 41 H 11.188290 9.440393 12.115182 10.514601 11.810775 42 H 9.238809 8.418527 10.348148 9.620520 10.522932 43 H 2.934091 4.300170 4.263563 5.301782 5.288127 44 H 9.792578 8.146930 10.498649 8.976852 10.127131 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238626 3.322207 0.000000 34 H 9.840951 2.599029 1.779351 0.000000 35 H 8.278164 3.058740 4.261109 4.720132 0.000000 36 H 10.008286 2.496810 4.737946 4.537819 1.776506 37 H 9.099756 2.478567 4.893220 4.857088 1.774729 38 H 8.624231 4.034607 2.557305 3.475647 3.466684 39 H 10.472425 4.285706 4.507763 4.622781 3.501496 40 H 13.904307 4.514574 6.141122 4.681943 6.487713 41 H 12.955635 5.777862 6.575288 6.168809 5.545217 42 H 11.801467 4.751547 3.639212 2.544057 6.733985 43 H 6.629024 5.160644 4.661188 5.263390 5.932394 44 H 11.108719 6.907183 4.771607 5.186597 7.116737 45 H 4.584772 6.835436 5.986922 7.042392 6.638867 46 H 4.601056 5.573707 4.243871 5.789877 3.927027 47 H 2.673485 8.952200 7.712971 9.050955 8.152425 48 H 2.675298 8.048716 6.475208 8.136709 6.159138 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969449 4.807579 0.000000 39 H 3.114188 4.662201 2.413471 0.000000 40 H 5.007835 6.207928 6.026119 4.947820 0.000000 41 H 4.500229 6.268663 4.752591 2.497634 4.296163 42 H 6.248676 7.041145 4.525509 5.267135 4.289662 43 H 6.833328 5.630708 6.634509 8.310802 9.344184 44 H 7.180126 8.307859 3.719394 4.592600 6.800061 45 H 7.953097 6.665772 7.481888 9.286308 11.196313 46 H 5.601836 5.076265 4.192815 5.928580 9.423349 47 H 9.703410 8.498900 8.809566 10.713110 13.283083 48 H 7.904866 7.330872 6.277358 7.993165 11.847281 41 42 43 44 45 41 H 0.000000 42 H 6.055493 0.000000 43 H 10.456079 7.579689 0.000000 44 H 5.570295 4.163438 9.350215 0.000000 45 H 11.633147 9.333695 2.299855 10.315983 0.000000 46 H 8.415275 7.800377 4.763214 7.314287 4.292756 47 H 13.169179 11.201541 4.722869 11.469335 2.457478 48 H 10.449404 9.982928 6.317889 8.883927 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629036 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6427854045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6006144027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000288 -0.000001922 -0.000000930 2 9 0.000000158 -0.000001313 -0.000000212 3 9 0.000000086 0.000000862 -0.000000273 4 8 -0.000000037 0.000001055 0.000000382 5 7 -0.000000086 -0.000000568 0.000001454 6 7 0.000000147 -0.000000235 -0.000000893 7 7 0.000000085 0.000000403 0.000001675 8 7 0.000000237 -0.000000750 0.000002842 9 7 0.000000140 0.000000967 0.000000260 10 6 0.000000106 0.000000154 -0.000000355 11 6 0.000000078 -0.000000406 -0.000001171 12 6 0.000000082 -0.000000910 0.000000782 13 6 0.000000094 0.000000386 0.000000301 14 6 -0.000000086 0.000000702 -0.000001573 15 6 -0.000000072 -0.000000527 -0.000001011 16 6 -0.000000120 -0.000000393 -0.000000549 17 6 -0.000000299 0.000001304 -0.000000187 18 6 0.000000276 -0.000000903 -0.000000569 19 6 -0.000000131 -0.000000224 -0.000000482 20 6 -0.000000041 0.000001414 0.000000031 21 6 -0.000000320 -0.000000379 0.000002371 22 6 -0.000000013 -0.000001440 -0.000001168 23 6 -0.000000115 0.000000704 -0.000000054 24 6 0.000000014 -0.000000368 -0.000000473 25 6 -0.000000017 0.000000260 0.000002837 26 6 -0.000000174 -0.000000899 -0.000000708 27 6 -0.000000001 0.000000580 0.000000062 28 6 0.000000220 -0.000000452 -0.000000713 29 6 -0.000000037 0.000001065 -0.000000001 30 6 0.000000040 0.000000306 0.000000003 31 6 -0.000000440 0.000001040 0.000000282 32 1 -0.000000020 -0.000000753 -0.000001259 33 1 0.000000091 -0.000000679 0.000000829 34 1 0.000000098 -0.000001448 0.000000555 35 1 -0.000000095 0.000001171 -0.000001461 36 1 -0.000000104 0.000000901 -0.000001771 37 1 0.000000008 0.000000369 -0.000002407 38 1 -0.000000042 0.000000899 0.000001025 39 1 -0.000000204 0.000001771 0.000000173 40 1 0.000000097 -0.000000769 -0.000000524 41 1 -0.000000121 0.000002142 0.000000152 42 1 0.000000209 -0.000001701 0.000001726 43 1 0.000000113 -0.000002286 -0.000001045 44 1 -0.000000061 0.000000741 0.000003331 45 1 0.000000132 -0.000001602 -0.000001066 46 1 -0.000000091 0.000001039 -0.000000013 47 1 0.000000047 -0.000000968 -0.000000647 48 1 -0.000000121 0.000001662 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000000928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000752 RMS 0.000000175 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= 4.27D-11 DEPred=-1.98D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.33212711D-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= 2.86019136D-03 Quartic linear search produced a step of -0.80259. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 0.00000 -0.00000 1.90161 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A45 2.00316 0.00000 0.00000 -0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 -0.00000 0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 0.00000 -0.00000 2.14086 A56 2.21337 0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 0.00000 -0.00000 2.08512 A62 2.12921 0.00000 -0.00000 0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A83 2.09512 0.00000 -0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D3 -0.00584 0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 -0.00000 -0.00000 -0.00000 -2.83085 D6 -0.74549 -0.00000 -0.00000 -0.00000 -0.00000 -0.74549 D7 1.36991 0.00000 -0.00000 -0.00000 -0.00000 1.36991 D8 3.03580 -0.00000 0.00001 0.00000 0.00001 3.03581 D9 0.01144 -0.00000 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0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.762489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716889 2.594891 2 9 0 -3.549014 -0.961874 1.776663 3 9 0 -6.994114 -0.947333 -1.385862 4 8 0 -0.814745 0.224918 -1.275977 5 7 0 -2.101891 2.015401 0.698683 6 7 0 1.550924 -1.060927 0.252291 7 7 0 -1.836188 2.723532 -0.423188 8 7 0 -3.642078 3.569134 0.631601 9 7 0 8.616232 1.014795 -1.665539 10 6 0 -1.510492 -0.227565 -0.142387 11 6 0 -0.881041 -1.589894 0.279219 12 6 0 -1.350822 0.812430 0.994244 13 6 0 -2.997670 -0.432033 -0.467445 14 6 0 -0.814505 -2.562936 -0.902289 15 6 0 0.484310 -1.420847 0.894332 16 6 0 -3.942819 -0.785173 0.493555 17 6 0 -3.470371 -0.263539 -1.768787 18 6 0 2.651573 -0.990983 1.079623 19 6 0 -5.287142 -0.963889 0.218986 20 6 0 -4.810638 -0.433407 -2.097501 21 6 0 -3.185532 2.525988 1.302944 22 6 0 2.407048 -1.309696 2.386691 23 6 0 -5.697944 -0.780513 -1.092143 24 6 0 3.945293 -0.575429 0.504096 25 6 0 -2.786444 3.642793 -0.416298 26 6 0 5.143785 -0.717347 1.213524 27 6 0 3.977998 -0.023391 -0.781867 28 6 0 6.346640 -0.308169 0.660823 29 6 0 5.176098 0.387203 -1.344905 30 6 0 6.366433 0.247994 -0.623224 31 6 0 7.610779 0.672005 -1.200503 32 1 0 -1.537714 -2.008212 1.047575 33 1 0 -0.294324 1.072306 1.085255 34 1 0 -1.710213 0.424350 1.946359 35 1 0 -0.148936 -2.172595 -1.672749 36 1 0 -1.807675 -2.710424 -1.333194 37 1 0 -0.435153 -3.531234 -0.567379 38 1 0 -0.997086 1.175203 -1.371441 39 1 0 -2.754326 0.001179 -2.537042 40 1 0 -5.985202 -1.234245 1.000768 41 1 0 -5.166147 -0.300252 -3.111874 42 1 0 -3.593480 2.113628 2.214419 43 1 0 3.090656 -1.315312 3.222505 44 1 0 -2.856890 4.391236 -1.192069 45 1 0 5.146229 -1.162899 2.202328 46 1 0 3.049894 0.079690 -1.331665 47 1 0 7.271336 -0.422514 1.214932 48 1 0 5.194708 0.816553 -2.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066731 3.481432 6.087443 2.960043 0.000000 6 N 2.560455 5.323804 8.701386 3.096029 4.796469 7 N 5.960385 4.621183 6.403607 2.830842 1.353013 8 N 7.148898 4.674384 5.975347 4.776656 2.188781 9 N 9.351762 12.796452 15.735662 9.472012 11.021294 10 C 3.851079 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368284 2.390936 3.829436 12 C 3.658207 2.931277 6.372473 2.405505 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855207 14 C 3.924386 4.149423 6.405589 2.812787 5.018131 15 C 1.746808 4.154138 7.832645 3.017670 4.305173 16 C 5.227568 1.353762 3.587325 3.733146 3.357723 17 C 6.243758 3.614425 3.609843 2.744777 3.626942 18 C 2.535818 6.239710 9.955892 4.363786 5.637275 19 C 6.533475 2.333978 2.342982 4.863179 4.387722 20 C 7.389972 4.108542 2.353320 4.132245 4.599197 21 C 5.931048 3.538604 5.813685 4.191228 1.341681 22 C 1.716823 5.997315 10.136336 5.113720 5.851168 23 C 7.488400 3.588989 1.339461 4.989019 4.894465 24 C 3.983695 7.611399 11.107694 5.144626 6.581694 25 C 7.093368 5.156894 6.301889 4.038381 2.088110 26 C 4.710919 8.714451 12.415244 6.526068 7.760979 27 C 4.967477 8.005169 11.027498 4.824541 6.581319 28 C 6.084589 9.979799 13.511964 7.437797 8.762311 29 C 6.286458 9.364388 12.243232 5.993437 7.732813 30 C 6.762839 10.273233 13.435573 7.210821 8.751210 31 C 8.194579 11.665078 14.695561 8.437715 9.987371 32 H 2.779034 2.381536 6.067897 3.302794 4.077926 33 H 3.339752 3.899864 7.421088 2.562093 2.075130 34 H 3.327050 2.309026 6.395688 3.350386 2.059502 35 H 4.385495 4.992475 6.959887 2.519682 5.193942 36 H 4.792726 3.969999 5.478176 3.099261 5.152524 37 H 3.834285 4.668218 7.096930 3.841208 5.928413 38 H 5.211160 4.581484 6.361581 0.972319 2.492376 39 H 6.448615 4.490774 4.494517 2.324289 3.866870 40 H 6.940285 2.571228 2.606957 5.834925 5.072628 41 H 8.342755 5.191402 2.596015 4.751949 5.410385 42 H 5.805434 3.106818 5.822011 4.844735 2.128836 43 H 2.454235 6.804454 11.093919 6.153114 6.665273 44 H 8.042152 6.160210 6.756811 4.640646 3.128827 45 H 4.446120 8.707976 12.661338 7.039734 8.055915 46 H 4.891284 7.368319 10.096524 3.867768 5.866018 47 H 6.788083 10.848337 14.510087 8.485783 9.698831 48 H 7.106961 9.826704 12.352710 6.131570 7.994527 6 7 8 9 10 6 N 0.000000 7 N 5.123566 0.000000 8 N 6.967684 2.255850 0.000000 9 N 7.609551 10.663785 12.730580 0.000000 10 C 3.197269 2.982264 4.422402 10.315716 0.000000 11 C 2.488973 4.473402 5.862002 10.038161 1.558814 12 C 3.532718 2.428374 3.602885 10.317828 1.548875 13 C 4.647928 3.362825 4.199107 11.764841 1.535959 14 C 3.030568 5.405563 6.924613 10.115410 2.552607 15 C 1.295926 4.929143 6.480434 8.866422 2.545180 16 C 5.505948 4.193962 4.366863 12.869784 2.575183 17 C 5.471197 3.661117 4.525563 12.154455 2.547077 18 C 1.378694 6.016316 7.784949 6.865582 4.404418 19 C 6.838836 5.091026 4.839916 14.169349 3.864693 20 C 6.810637 4.649401 4.983358 13.511651 3.841329 21 C 6.033560 2.199837 1.321850 12.262840 3.532251 22 C 2.313114 6.493643 7.967136 7.770315 4.786895 23 C 7.377819 5.257279 5.110509 14.437713 4.329266 24 C 2.456036 6.720753 8.646494 5.390158 5.504955 25 C 6.433099 1.322148 1.354853 11.768093 4.084453 26 C 3.735059 7.952264 9.793056 4.831895 6.808655 27 C 2.834899 6.440419 8.542230 4.834452 5.529389 28 C 4.871595 8.793462 10.714888 3.509023 7.898491 29 C 4.217820 7.448500 9.580787 3.511581 6.821618 30 C 5.066451 8.570373 10.619550 2.595381 7.905903 31 C 6.468037 9.698359 11.763365 1.159612 9.226398 32 H 3.327088 4.964034 5.975631 10.936279 2.141834 33 H 2.940995 2.716486 4.200882 9.325673 2.162367 34 H 3.963701 3.304068 3.917954 10.955816 2.197212 35 H 2.798412 5.327314 7.104894 9.326719 2.824709 36 H 4.063839 5.509701 6.830688 11.074545 2.769644 37 H 3.273954 6.411379 7.882711 10.188224 3.500171 38 H 3.758875 2.000149 4.091340 9.619154 1.934404 39 H 5.238667 3.566870 4.853731 11.448867 2.708103 40 H 7.575187 5.908127 5.357141 15.012304 4.726863 41 H 7.550846 5.240318 5.595404 13.920317 4.710303 42 H 6.355521 3.227542 2.150854 12.858406 3.921040 43 H 3.355244 7.340104 8.712078 7.736560 5.803124 44 H 7.158287 2.101011 2.148986 11.969004 4.924220 45 H 4.091364 8.411410 10.104140 5.634152 7.119302 46 H 2.461063 5.629300 7.798276 5.654204 4.722913 47 H 5.835869 9.773845 11.635125 3.488799 8.888241 48 H 4.850067 7.532930 9.720964 3.493037 7.133044 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892269 3.867348 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859426 4.490454 17 C 3.557833 3.644796 1.394750 3.618241 4.906228 18 C 3.671335 4.390758 5.883858 4.291003 2.217238 19 C 4.450757 4.387591 2.448620 4.880439 5.828771 20 C 4.735820 4.804302 2.438019 4.683215 6.161378 21 C 4.826923 2.529375 3.452457 6.031746 5.404833 22 C 3.915543 4.534746 6.174736 4.771415 2.436475 23 C 5.073291 5.078183 2.793414 5.202023 6.525057 24 C 4.936922 5.496838 7.012074 5.346380 3.584050 25 C 5.612070 3.472980 4.080618 6.529610 6.168958 26 C 6.158960 6.675944 8.318074 6.586660 4.723082 27 C 5.214412 5.678863 6.994698 5.425115 4.119269 28 C 7.350362 7.785746 9.412995 7.668722 5.971557 29 C 6.575380 6.946446 8.261451 6.692276 5.504189 30 C 7.531143 7.905113 9.390055 7.716546 6.299791 31 C 8.911608 9.227509 10.690906 9.029905 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175631 2.618880 34 H 2.743002 1.089171 2.866599 4.223856 3.054086 35 H 2.164646 4.179444 3.549310 1.090393 2.748823 36 H 2.171201 4.246903 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022627 1.092554 2.726856 38 H 3.222407 2.419338 2.720801 3.771886 3.750698 39 H 3.737919 3.885606 2.128408 3.606939 4.928007 40 H 5.167164 5.066202 3.424111 5.667729 6.473078 41 H 5.614697 5.714453 3.422377 5.379479 7.016629 42 H 4.981807 2.865564 3.745367 6.269514 5.555494 43 H 4.951031 5.405475 7.173816 5.815563 3.496365 44 H 6.468584 4.456013 4.879428 7.253675 7.021182 45 H 6.341029 6.897323 8.601450 6.865063 4.848801 46 H 4.564504 5.031208 6.130397 4.701214 3.713339 47 H 8.288521 8.712945 10.405911 8.628143 6.867545 48 H 7.040391 7.345921 8.495956 7.042670 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791230 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491759 4.159101 6.818413 4.215564 4.791869 22 C 6.646797 7.273686 1.367406 8.001193 8.542298 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890907 7.762431 1.475678 9.245001 9.135359 25 C 4.666039 4.190037 7.299431 5.280019 4.851722 26 C 9.115335 9.127092 2.510762 10.481132 10.494477 27 C 8.058931 7.517306 2.482092 9.366380 8.896017 28 C 10.301868 10.113294 3.780893 11.660621 11.493863 29 C 9.375983 8.681277 3.761776 10.665393 10.048616 30 C 10.420907 9.916486 4.270238 11.746650 11.294455 31 C 11.767703 11.135083 5.705981 13.078512 12.502725 32 H 2.754504 3.835485 4.311138 3.979369 4.804533 33 H 4.136648 4.474071 3.596595 5.461204 5.726622 34 H 2.925426 4.168172 4.666859 4.207785 5.167319 35 H 4.583815 3.832186 4.100562 5.607209 4.993661 36 H 3.406236 2.990242 5.353789 4.191222 3.845355 37 H 4.579318 4.618849 4.323583 5.545397 5.575183 38 H 3.999829 2.888772 4.900284 5.050718 4.202138 39 H 3.348938 1.083056 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389167 4.640259 7.065908 4.039969 5.153785 43 H 7.562936 8.310614 2.211319 8.906859 9.566121 44 H 5.551196 4.730316 8.029447 6.047691 5.283381 45 H 9.255991 9.530183 2.741045 10.622075 10.870137 46 H 7.278561 6.543908 2.668203 8.543988 7.914400 47 H 11.243184 11.149535 4.656574 12.609535 12.527826 48 H 9.700008 8.750813 4.629251 10.935659 10.086043 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793913 8.835905 0.000000 24 C 7.817007 2.539589 9.776607 0.000000 25 C 2.088616 7.704301 5.338468 7.997300 0.000000 26 C 8.938945 3.035939 11.084366 1.399933 9.195416 27 C 7.884284 3.763273 9.710477 1.399827 7.702742 28 C 9.965294 4.416114 12.180640 2.421252 10.009172 29 C 9.027866 4.946910 10.939480 2.420815 8.652356 30 C 10.006968 5.211786 12.117215 2.794780 9.764356 31 C 11.236762 6.623739 13.388191 4.230548 10.841716 32 H 4.831096 4.224015 4.836646 5.693119 5.969599 33 H 3.243404 3.829501 6.113355 4.585534 3.882362 34 H 2.647156 4.489169 5.156180 5.921522 4.135070 35 H 6.336588 4.874085 5.750346 4.904314 6.507984 36 H 6.022269 5.793399 4.349351 6.405503 6.493232 37 H 6.910328 4.662603 5.961443 5.391952 7.551030 38 H 3.710290 5.646805 5.099107 5.568613 3.194230 39 H 4.615852 7.252677 3.371002 7.380101 4.214255 40 H 4.697746 8.506253 2.160709 9.964710 6.002135 41 H 5.603668 9.413102 2.143075 9.806594 5.336359 42 H 1.080393 6.910511 4.872183 8.184701 3.148067 43 H 7.604659 1.079786 9.805187 2.944076 8.506703 44 H 3.132450 8.545009 5.901572 8.591532 1.080254 45 H 9.156146 2.749300 11.340010 2.161333 9.637384 46 H 7.197643 4.021171 8.793291 2.144979 6.899017 47 H 10.864967 5.081477 13.177746 3.404591 10.970259 48 H 9.296405 5.885199 11.079628 3.404221 8.682618 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807078 6.140803 8.074823 7.519126 8.387943 33 H 5.726459 4.789513 6.796194 6.024994 6.925610 34 H 6.986974 6.324510 8.191585 7.632501 8.477385 35 H 6.201710 4.737545 7.149416 5.917435 7.029280 36 H 7.666872 6.402978 8.731540 7.639929 8.721946 37 H 6.497240 5.641531 7.608505 6.888021 7.781212 38 H 6.926333 5.151280 7.762783 6.223331 7.459287 39 H 8.772867 6.957402 9.651406 8.028813 9.322653 40 H 11.143016 10.193592 12.371237 11.519804 12.545807 41 H 11.188286 9.440391 12.115180 10.514600 11.810773 42 H 9.238832 8.418543 10.348177 9.620542 10.522960 43 H 2.934093 4.300167 4.263565 5.301779 5.288126 44 H 9.792614 8.146956 10.498694 8.976889 10.127177 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238664 3.322202 0.000000 34 H 9.840983 2.599024 1.779351 0.000000 35 H 8.278160 3.058740 4.261115 4.720132 0.000000 36 H 10.008282 2.496807 4.737950 4.537816 1.776506 37 H 9.099730 2.478571 4.893220 4.857087 1.774729 38 H 8.624255 4.034607 2.557307 3.475648 3.466684 39 H 10.472428 4.285706 4.507767 4.622784 3.501479 40 H 13.904319 4.514572 6.141124 4.681945 6.487696 41 H 12.955634 5.777860 6.575292 6.168813 5.545192 42 H 11.801500 4.751553 3.639203 2.544055 6.733993 43 H 6.629022 5.160644 4.661185 5.263393 5.932403 44 H 11.108773 6.907182 4.771608 5.186597 7.116736 45 H 4.584772 6.835430 5.986953 7.042419 6.638861 46 H 4.601056 5.573712 4.243887 5.789891 3.927039 47 H 2.673484 8.952196 7.713009 9.050988 8.152418 48 H 2.675298 8.048720 6.475236 8.136732 6.159143 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807581 0.000000 39 H 3.114192 4.662196 2.413473 0.000000 40 H 5.007816 6.207921 6.026119 4.947820 0.000000 41 H 4.500218 6.268652 4.752594 2.497633 4.296163 42 H 6.248691 7.041157 4.525516 5.267163 4.289700 43 H 6.833329 5.630707 6.634504 8.310798 9.344190 44 H 7.180135 8.307862 3.719396 4.592611 6.800066 45 H 7.953083 6.665741 7.481902 9.286306 11.196320 46 H 5.601849 5.076264 4.192824 5.928581 9.423355 47 H 9.703397 8.498867 8.809587 10.713111 13.283094 48 H 7.904873 7.330861 6.277376 7.993168 11.847290 41 42 43 44 45 41 H 0.000000 42 H 6.055534 0.000000 43 H 10.456075 7.579680 0.000000 44 H 5.570313 4.163439 9.350211 0.000000 45 H 11.633142 9.333718 2.299863 10.316019 0.000000 46 H 8.415273 7.800386 4.763209 7.314301 4.292756 47 H 13.169176 11.201573 4.722872 11.469386 2.457479 48 H 10.449404 9.982950 6.317885 8.883964 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6414121919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992412493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000104 -0.000001795 -0.000001115 2 9 0.000000101 -0.000001266 -0.000000429 3 9 0.000000029 0.000000918 -0.000000226 4 8 -0.000000009 0.000000836 0.000000237 5 7 0.000000147 -0.000000558 0.000001865 6 7 0.000000151 -0.000000207 -0.000000776 7 7 0.000000206 0.000000400 0.000001908 8 7 0.000000146 -0.000000692 0.000002715 9 7 -0.000000064 0.000001108 0.000000353 10 6 0.000000045 0.000000099 -0.000000001 11 6 -0.000000002 -0.000000262 -0.000001059 12 6 0.000000043 -0.000000790 0.000000645 13 6 0.000000077 0.000000310 -0.000000035 14 6 -0.000000031 0.000000591 -0.000001718 15 6 0.000000083 -0.000000621 -0.000000924 16 6 -0.000000180 -0.000000420 -0.000000120 17 6 -0.000000170 0.000001282 -0.000000085 18 6 -0.000000081 -0.000000733 -0.000000808 19 6 0.000000048 -0.000000184 -0.000000417 20 6 -0.000000205 0.000001417 0.000000053 21 6 -0.000000218 -0.000000754 0.000001854 22 6 0.000000165 -0.000001717 -0.000000976 23 6 -0.000000053 0.000000743 -0.000000177 24 6 0.000000064 -0.000000346 -0.000000509 25 6 -0.000000325 0.000000333 0.000002979 26 6 0.000000057 -0.000000851 -0.000000698 27 6 -0.000000029 0.000000582 -0.000000159 28 6 0.000000026 -0.000000534 -0.000000477 29 6 -0.000000091 0.000000973 0.000000111 30 6 -0.000000048 0.000000436 -0.000000104 31 6 -0.000000076 0.000000912 0.000000142 32 1 0.000000046 -0.000000769 -0.000001253 33 1 0.000000108 -0.000000781 0.000000807 34 1 0.000000104 -0.000001395 0.000000484 35 1 -0.000000054 0.000001165 -0.000001443 36 1 -0.000000069 0.000000931 -0.000001770 37 1 -0.000000038 0.000000381 -0.000002401 38 1 -0.000000129 0.000000985 0.000000987 39 1 -0.000000089 0.000001794 0.000000189 40 1 0.000000082 -0.000000745 -0.000000526 41 1 -0.000000139 0.000002162 0.000000123 42 1 0.000000148 -0.000001580 0.000001726 43 1 0.000000168 -0.000002285 -0.000001032 44 1 -0.000000040 0.000000784 0.000003322 45 1 0.000000110 -0.000001604 -0.000001023 46 1 -0.000000080 0.000000975 -0.000000009 47 1 0.000000082 -0.000000909 -0.000000620 48 1 -0.000000120 0.000001678 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000000920 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 0.000000088 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= -4.96D-11 DEPred=-6.76D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00286 0.00393 0.00539 0.00546 0.00852 Eigenvalues --- 0.01056 0.01197 0.01431 0.01547 0.01742 Eigenvalues --- 0.01829 0.02003 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02183 0.02207 0.02211 Eigenvalues --- 0.02217 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02288 0.02343 0.02485 0.02508 0.02604 Eigenvalues --- 0.02908 0.03018 0.03660 0.03986 0.04099 Eigenvalues --- 0.04971 0.05408 0.05556 0.05634 0.05702 Eigenvalues --- 0.05757 0.05918 0.06391 0.06477 0.07651 Eigenvalues --- 0.07864 0.08306 0.08761 0.09641 0.12808 Eigenvalues --- 0.13910 0.14539 0.15315 0.15943 0.15999 Eigenvalues --- 0.15999 0.16007 0.16010 0.16019 0.16024 Eigenvalues --- 0.16035 0.16178 0.16215 0.16606 0.17432 Eigenvalues --- 0.18126 0.19043 0.21450 0.21905 0.22451 Eigenvalues --- 0.22797 0.22861 0.23341 0.23918 0.24171 Eigenvalues --- 0.24325 0.24820 0.24974 0.25263 0.25287 Eigenvalues --- 0.25521 0.25970 0.26426 0.27376 0.27867 Eigenvalues --- 0.28671 0.29890 0.30836 0.31516 0.32203 Eigenvalues --- 0.32655 0.33764 0.34330 0.34525 0.34613 Eigenvalues --- 0.34696 0.34894 0.34908 0.35128 0.35326 Eigenvalues --- 0.35460 0.35493 0.35554 0.35615 0.35696 Eigenvalues --- 0.35857 0.35946 0.36084 0.36114 0.36893 Eigenvalues --- 0.37439 0.41326 0.42447 0.42673 0.43146 Eigenvalues --- 0.43626 0.43955 0.44641 0.45925 0.46674 Eigenvalues --- 0.46704 0.47137 0.47586 0.47857 0.47882 Eigenvalues --- 0.48081 0.49648 0.50954 0.51910 0.52843 Eigenvalues --- 0.53384 0.54456 0.56002 0.57519 0.61638 Eigenvalues --- 0.63439 0.67070 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.43865786D-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= 2.86019207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.586943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716854 2.594896 2 9 0 -3.549015 -0.961861 1.776664 3 9 0 -6.994106 -0.947363 -1.385871 4 8 0 -0.814748 0.224940 -1.275973 5 7 0 -2.101912 2.015408 0.698692 6 7 0 1.550931 -1.060912 0.252292 7 7 0 -1.836217 2.723547 -0.423177 8 7 0 -3.642131 3.569110 0.631602 9 7 0 8.616260 1.014730 -1.665548 10 6 0 -1.510493 -0.227550 -0.142384 11 6 0 -0.881035 -1.589876 0.279220 12 6 0 -1.350829 0.812445 0.994248 13 6 0 -2.997669 -0.432027 -0.467444 14 6 0 -0.814494 -2.562916 -0.902288 15 6 0 0.484315 -1.420824 0.894334 16 6 0 -3.942819 -0.785169 0.493555 17 6 0 -3.470368 -0.263542 -1.768789 18 6 0 2.651579 -0.990966 1.079624 19 6 0 -5.287139 -0.963896 0.218982 20 6 0 -4.810632 -0.433422 -2.097506 21 6 0 -3.185568 2.525972 1.302946 22 6 0 2.407052 -1.309668 2.386695 23 6 0 -5.697938 -0.780530 -1.092149 24 6 0 3.945302 -0.575425 0.504096 25 6 0 -2.786492 3.642789 -0.416291 26 6 0 5.143796 -0.717375 1.213515 27 6 0 3.978009 -0.023371 -0.781860 28 6 0 6.346655 -0.308213 0.660811 29 6 0 5.176114 0.387208 -1.344900 30 6 0 6.366450 0.247966 -0.623229 31 6 0 7.610801 0.671958 -1.200510 32 1 0 -1.537707 -2.008198 1.047576 33 1 0 -0.294333 1.072331 1.085255 34 1 0 -1.710212 0.424360 1.946365 35 1 0 -0.148922 -2.172574 -1.672746 36 1 0 -1.807662 -2.710406 -1.333197 37 1 0 -0.435141 -3.531214 -0.567378 38 1 0 -0.997098 1.175223 -1.371436 39 1 0 -2.754322 0.001177 -2.537043 40 1 0 -5.985200 -1.234253 1.000763 41 1 0 -5.166139 -0.300276 -3.111881 42 1 0 -3.593514 2.113602 2.214418 43 1 0 3.090660 -1.315279 3.222509 44 1 0 -2.856948 4.391231 -1.192060 45 1 0 5.146237 -1.162942 2.202312 46 1 0 3.049903 0.079733 -1.331651 47 1 0 7.271353 -0.422584 1.214913 48 1 0 5.194726 0.816570 -2.340198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743273 4.676589 0.000000 4 O 4.605400 4.266534 6.290535 0.000000 5 N 5.066722 3.481417 6.087444 2.960046 0.000000 6 N 2.560455 5.323812 8.701386 3.096037 4.796486 7 N 5.960381 4.621170 6.403606 2.830847 1.353013 8 N 7.148889 4.674348 5.975320 4.776653 2.188782 9 N 9.351760 12.796471 15.735677 9.472035 11.021351 10 C 3.851075 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123278 6.368280 2.390936 3.829435 12 C 3.658199 2.931273 6.372477 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418774 2.855205 14 C 3.924390 4.149431 6.405581 2.812789 5.018131 15 C 1.746808 4.154144 7.832642 3.017671 4.305176 16 C 5.227566 1.353762 3.587325 3.733146 3.357715 17 C 6.243753 3.614426 3.609843 2.744777 3.626948 18 C 2.535818 6.239718 9.955893 4.363792 5.637292 19 C 6.533473 2.333978 2.342982 4.863179 4.387716 20 C 7.389967 4.108542 2.353320 4.132245 4.599202 21 C 5.931038 3.538571 5.813669 4.191224 1.341681 22 C 1.716823 5.997320 10.136335 5.113722 5.851174 23 C 7.488396 3.588989 1.339461 4.989019 4.894465 24 C 3.983694 7.611410 11.107698 5.144638 6.581723 25 C 7.093362 5.156868 6.301872 4.038381 2.088110 26 C 4.710918 8.714464 12.415247 6.526082 7.761019 27 C 4.967477 8.005180 11.027507 4.824555 6.581345 28 C 6.084588 9.979814 13.511970 7.437814 8.762359 29 C 6.286457 9.364402 12.243243 5.993455 7.732849 30 C 6.762837 10.273248 13.435583 7.210840 8.751256 31 C 8.194578 11.665095 14.695573 8.437736 9.987423 32 H 2.779035 2.381544 6.067892 3.302795 4.077922 33 H 3.339750 3.899864 7.421090 2.562089 2.075130 34 H 3.327035 2.309027 6.395698 3.350386 2.059503 35 H 4.385496 4.992483 6.959883 2.519687 5.193946 36 H 4.792731 3.970008 5.478165 3.099259 5.152522 37 H 3.834293 4.668225 7.096917 3.841211 5.928413 38 H 5.211157 4.581479 6.361579 0.972319 2.492379 39 H 6.448609 4.490774 4.494517 2.324289 3.866879 40 H 6.940284 2.571228 2.606956 5.834924 5.072620 41 H 8.342749 5.191403 2.596015 4.751949 5.410393 42 H 5.805421 3.106780 5.821994 4.844730 2.128836 43 H 2.454235 6.804459 11.093919 6.153115 6.665278 44 H 8.042147 6.160185 6.756791 4.640647 3.128827 45 H 4.446118 8.707986 12.661337 7.039746 8.055957 46 H 4.891284 7.368329 10.096533 3.867779 5.866032 47 H 6.788081 10.848352 14.510092 8.485801 9.698885 48 H 7.106961 9.826718 12.352725 6.131588 7.994560 6 7 8 9 10 6 N 0.000000 7 N 5.123588 0.000000 8 N 6.967702 2.255851 0.000000 9 N 7.609551 10.663855 12.730668 0.000000 10 C 3.197276 2.982266 4.422393 10.315736 0.000000 11 C 2.488973 4.473405 5.861993 10.038162 1.558814 12 C 3.532730 2.428374 3.602884 10.317863 1.548875 13 C 4.647933 3.362823 4.199086 11.764859 1.535959 14 C 3.030562 5.405567 6.924601 10.115396 2.552607 15 C 1.295926 4.929150 6.480434 8.866422 2.545181 16 C 5.505954 4.193954 4.366831 12.869803 2.575183 17 C 5.471198 3.661123 4.525549 12.154473 2.547077 18 C 1.378694 6.016338 7.784972 6.865581 4.404423 19 C 6.838839 5.091019 4.839881 14.169366 3.864693 20 C 6.810637 4.649406 4.983340 13.511667 3.841329 21 C 6.033576 2.199838 1.321850 12.262910 3.532243 22 C 2.313115 6.493653 7.967148 7.770313 4.786896 23 C 7.377821 5.257278 5.110482 14.437728 4.329266 24 C 2.456036 6.720789 8.646535 5.390157 5.504966 25 C 6.433120 1.322148 1.354853 11.768181 4.084449 26 C 3.735056 7.952313 9.793114 4.831894 6.808667 27 C 2.834902 6.440453 8.542268 4.834452 5.529401 28 C 4.871593 8.793520 10.714959 3.509021 7.898506 29 C 4.217822 7.448545 9.580840 3.511582 6.821633 30 C 5.066451 8.570430 10.619618 2.595381 7.905919 31 C 6.468037 9.698423 11.763444 1.159612 9.226416 32 H 3.327088 4.964033 5.975616 10.936278 2.141833 33 H 2.941012 2.716484 4.200887 9.325712 2.162367 34 H 3.963706 3.304068 3.917954 10.955842 2.197213 35 H 2.798403 5.327324 7.104889 9.326702 2.824712 36 H 4.063835 5.509700 6.830668 11.074531 2.769643 37 H 3.273948 6.411384 7.882698 10.188201 3.500171 38 H 3.758889 2.000155 4.091339 9.619195 1.934403 39 H 5.238667 3.566882 4.853727 11.448884 2.708103 40 H 7.575191 5.908117 5.357102 15.012320 4.726864 41 H 7.550845 5.240326 5.595392 13.920332 4.710303 42 H 6.355532 3.227543 2.150854 12.858469 3.921031 43 H 3.355244 7.340113 8.712091 7.736557 5.803125 44 H 7.158311 2.101010 2.148986 11.969103 4.924216 45 H 4.091358 8.411459 10.104200 5.634151 7.119312 46 H 2.461070 5.629320 7.798297 5.654205 4.722922 47 H 5.835866 9.773909 11.635205 3.488797 8.888256 48 H 4.850071 7.532973 9.721014 3.493038 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173014 3.085689 1.393390 3.859428 4.490457 17 C 3.557829 3.644800 1.394750 3.618233 4.906225 18 C 3.671335 4.390769 5.883862 4.290998 2.217237 19 C 4.450757 4.387592 2.448620 4.880437 5.828771 20 C 4.735815 4.804306 2.438019 4.683205 6.161375 21 C 4.826914 2.529374 3.452440 6.031736 5.404832 22 C 3.915544 4.534749 6.174737 4.771415 2.436475 23 C 5.073288 5.078186 2.793414 5.202017 6.525056 24 C 4.936923 5.496857 7.012083 5.346372 3.584050 25 C 5.612066 3.472980 4.080604 6.529605 6.168962 26 C 6.158957 6.675970 8.318083 6.586643 4.723079 27 C 5.214416 5.678879 6.994709 5.425116 4.119272 28 C 7.350359 7.785777 9.413007 7.668704 5.971555 29 C 6.575384 6.946468 8.261465 6.692273 5.504191 30 C 7.531143 7.905142 9.390069 7.716534 6.299791 31 C 8.911609 9.227541 10.690922 9.029892 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842756 1.091791 3.461502 4.175634 2.618887 34 H 2.743001 1.089171 2.866604 4.223855 3.054083 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726857 38 H 3.222408 2.419337 2.720798 3.771887 3.750702 39 H 3.737913 3.885610 2.128408 3.606928 4.928003 40 H 5.167165 5.066202 3.424111 5.667729 6.473080 41 H 5.614691 5.714458 3.422377 5.379467 7.016625 42 H 4.981795 2.865564 3.745349 6.269500 5.555491 43 H 4.951032 5.405477 7.173817 5.815563 3.496365 44 H 6.468581 4.456012 4.879415 7.253672 7.021187 45 H 6.341022 6.897350 8.601456 6.865040 4.848796 46 H 4.564513 5.031215 6.130407 4.701225 3.713344 47 H 8.288517 8.712980 10.405923 8.628121 6.867542 48 H 7.040398 7.345940 8.495972 7.042672 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755072 1.390404 8.129551 2.423753 0.000000 21 C 3.491732 4.159093 6.818431 4.215538 4.791859 22 C 6.646799 7.273685 1.367406 8.001195 8.542296 23 C 2.365359 2.384782 8.629908 1.386162 1.385113 24 C 7.890916 7.762437 1.475678 9.245008 9.135364 25 C 4.666017 4.190030 7.299456 5.279995 4.851713 26 C 9.115344 9.127098 2.510762 10.481139 10.494480 27 C 8.058942 7.517316 2.482092 9.366390 8.896026 28 C 10.301880 10.113303 3.780892 11.660631 11.493870 29 C 9.375997 8.681290 3.761776 10.665405 10.048629 30 C 10.420921 9.916498 4.270238 11.746662 11.294465 31 C 11.767719 11.135098 5.705981 13.078526 12.502738 32 H 2.754506 3.835480 4.311137 3.979368 4.804528 33 H 4.136649 4.474072 3.596613 5.461205 5.726623 34 H 2.925431 4.168180 4.666862 4.207792 5.167328 35 H 4.583819 3.832183 4.100554 5.607210 4.993657 36 H 3.406238 2.990230 5.353784 4.191219 3.845342 37 H 4.579317 4.618839 4.323577 5.545392 5.575171 38 H 3.999825 2.888771 4.900297 5.050715 4.202138 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864851 8.640564 1.082387 3.408843 41 H 3.838073 2.163536 8.897330 3.398483 1.083084 42 H 3.389138 4.640249 7.065924 4.039941 5.153774 43 H 7.562938 8.310613 2.211318 8.906860 9.566120 44 H 5.551174 4.730308 8.029474 6.047666 5.283369 45 H 9.255998 9.530185 2.741044 10.622078 10.870136 46 H 7.278571 6.543918 2.668203 8.543998 7.914410 47 H 11.243197 11.149544 4.656573 12.609545 12.527833 48 H 9.700023 8.750828 4.629251 10.935674 10.086058 21 22 23 24 25 21 C 0.000000 22 C 6.867609 0.000000 23 C 4.793896 8.835904 0.000000 24 C 7.817041 2.539588 9.776612 0.000000 25 C 2.088615 7.704314 5.338450 7.997342 0.000000 26 C 8.938993 3.035940 11.084370 1.399933 9.195475 27 C 7.884314 3.763271 9.710486 1.399827 7.702782 28 C 9.965351 4.416114 12.180648 2.421252 10.009243 29 C 9.027908 4.946907 10.939492 2.420815 8.652411 30 C 10.007023 5.211785 12.117226 2.794780 9.764425 31 C 11.236826 6.623737 13.388204 4.230547 10.841796 32 H 4.831082 4.224016 4.836643 5.693118 5.969591 33 H 3.243409 3.829510 6.113357 4.585559 3.882363 34 H 2.647157 4.489165 5.156189 5.921532 4.135070 35 H 6.336583 4.874081 5.750344 4.904304 6.507987 36 H 6.022253 5.793399 4.349342 6.405496 6.493220 37 H 6.910316 4.662604 5.961433 5.391941 7.551026 38 H 3.710289 5.646811 5.099105 5.568636 3.194231 39 H 4.615851 7.252675 3.371002 7.380106 4.214257 40 H 4.697717 8.506256 2.160709 9.964717 6.002108 41 H 5.603663 9.413099 2.143075 9.806597 5.336355 42 H 1.080393 6.910517 4.872164 8.184730 3.148066 43 H 7.604668 1.079786 9.805187 2.944074 8.506716 44 H 3.132449 8.545024 5.901552 8.591578 1.080254 45 H 9.156196 2.749302 11.340010 2.161333 9.637443 46 H 7.197659 4.021168 8.793301 2.144979 6.899041 47 H 10.865032 5.081478 13.177753 3.404590 10.970338 48 H 9.296444 5.885196 11.079643 3.404221 8.682671 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074819 7.519129 8.387942 33 H 5.726495 4.789530 6.796233 6.025017 6.925643 34 H 6.986991 6.324519 8.191607 7.632515 8.477405 35 H 6.201691 4.737543 7.149396 5.917430 7.029266 36 H 7.666856 6.402977 8.731523 7.639926 8.721934 37 H 6.497215 5.641530 7.608479 6.888015 7.781193 38 H 6.926361 5.151303 7.762817 6.223360 7.459320 39 H 8.772872 6.957411 9.651414 8.028826 9.322665 40 H 11.143023 10.193602 12.371248 11.519817 12.545819 41 H 11.188288 9.440399 12.115185 10.514611 11.810782 42 H 9.238875 8.418569 10.348229 9.620579 10.523009 43 H 2.934095 4.300162 4.263565 5.301774 5.288123 44 H 9.792678 8.147001 10.498772 8.976950 10.127255 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238700 3.322207 0.000000 34 H 9.841006 2.599022 1.779351 0.000000 35 H 8.278144 3.058740 4.261117 4.720132 0.000000 36 H 10.008268 2.496808 4.737951 4.537816 1.776506 37 H 9.099709 2.478569 4.893225 4.857085 1.774729 38 H 8.624292 4.034606 2.557302 3.475648 3.466689 39 H 10.472443 4.285701 4.507767 4.622791 3.501473 40 H 13.904333 4.514573 6.141126 4.681953 6.487698 41 H 12.955647 5.777854 6.575294 6.168823 5.545185 42 H 11.801557 4.751536 3.639209 2.544055 6.733985 43 H 6.629019 5.160645 4.661193 5.263388 5.932400 44 H 11.108863 6.907174 4.771609 5.186597 7.116740 45 H 4.584772 6.835421 5.986991 7.042437 6.638835 46 H 4.601056 5.573719 4.243890 5.789892 3.927049 47 H 2.673484 8.952190 7.713053 9.051013 8.152393 48 H 2.675298 8.048725 6.475254 8.136745 6.159143 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807583 0.000000 39 H 3.114176 4.662185 2.413476 0.000000 40 H 5.007816 6.207918 6.026115 4.947820 0.000000 41 H 4.500202 6.268636 4.752594 2.497633 4.296163 42 H 6.248671 7.041140 4.525514 5.267159 4.289668 43 H 6.833330 5.630709 6.634508 8.310795 9.344193 44 H 7.180123 8.307859 3.719398 4.592612 6.800037 45 H 7.953061 6.665709 7.481928 9.286307 11.196324 46 H 5.601858 5.076277 4.192839 5.928590 9.423365 47 H 9.703375 8.498834 8.809623 10.713119 13.283104 48 H 7.904875 7.330861 6.277405 7.993183 11.847305 41 42 43 44 45 41 H 0.000000 42 H 6.055528 0.000000 43 H 10.456073 7.579687 0.000000 44 H 5.570306 4.163438 9.350226 0.000000 45 H 11.633140 9.333762 2.299871 10.316083 0.000000 46 H 8.415283 7.800399 4.763203 7.314328 4.292755 47 H 13.169180 11.201633 4.722874 11.469473 2.457479 48 H 10.449419 9.982984 6.317879 8.884023 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833013 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410288598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988578639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000212 -0.000001898 -0.000001206 2 9 0.000000137 -0.000001333 -0.000000373 3 9 -0.000000183 0.000000990 -0.000000267 4 8 -0.000000055 0.000000989 0.000000334 5 7 -0.000000126 -0.000000332 0.000001231 6 7 -0.000000120 -0.000000125 -0.000000757 7 7 -0.000000407 -0.000000040 0.000002267 8 7 -0.000000158 -0.000000089 0.000002948 9 7 -0.000000097 0.000001337 0.000000303 10 6 -0.000000157 0.000000146 -0.000000011 11 6 0.000000015 -0.000000177 -0.000000980 12 6 0.000000031 -0.000000654 0.000000696 13 6 -0.000000165 0.000000203 -0.000000076 14 6 -0.000000036 0.000000684 -0.000001665 15 6 -0.000000115 -0.000000700 -0.000001055 16 6 0.000000328 -0.000000285 -0.000000663 17 6 -0.000000005 0.000001179 0.000000242 18 6 0.000000327 -0.000000768 -0.000000624 19 6 -0.000000074 -0.000000227 -0.000000274 20 6 0.000000074 0.000001529 -0.000000043 21 6 0.000000435 -0.000001302 0.000002216 22 6 0.000000078 -0.000001707 -0.000001078 23 6 -0.000000089 0.000000708 -0.000000145 24 6 -0.000000039 -0.000000399 -0.000000615 25 6 0.000000495 0.000000164 0.000002554 26 6 -0.000000010 -0.000000837 -0.000000724 27 6 -0.000000016 0.000000432 -0.000000052 28 6 0.000000073 -0.000000337 -0.000000509 29 6 -0.000000025 0.000000900 0.000000042 30 6 -0.000000014 0.000000480 -0.000000077 31 6 -0.000000083 0.000000685 0.000000253 32 1 0.000000063 -0.000000745 -0.000001258 33 1 0.000000001 -0.000000831 0.000000864 34 1 0.000000116 -0.000001359 0.000000437 35 1 -0.000000095 0.000001150 -0.000001462 36 1 -0.000000026 0.000000917 -0.000001746 37 1 -0.000000001 0.000000370 -0.000002401 38 1 -0.000000019 0.000000861 0.000000907 39 1 -0.000000199 0.000001764 0.000000271 40 1 0.000000020 -0.000000744 -0.000000472 41 1 -0.000000187 0.000002188 0.000000124 42 1 0.000000070 -0.000001594 0.000001776 43 1 0.000000159 -0.000002279 -0.000001015 44 1 -0.000000113 0.000000882 0.000003306 45 1 0.000000118 -0.000001495 -0.000000979 46 1 -0.000000060 0.000000865 -0.000000063 47 1 0.000000032 -0.000000765 -0.000000577 48 1 -0.000000108 0.000001598 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000801 RMS 0.000000162 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 139 150 DE= 4.18D-11 DEPred=-2.59D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.97116582D-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= 2.86040993D-03 Quartic linear search produced a step of -0.78919. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 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1.87666 0.00000 0.00000 -0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 0.00000 1.90909 A14 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 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-0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 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 0.000020 0.000004 NO Predicted change in Energy=-4.691644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716881 2.594892 2 9 0 -3.549013 -0.961883 1.776661 3 9 0 -6.994111 -0.947353 -1.385865 4 8 0 -0.814748 0.224927 -1.275976 5 7 0 -2.101899 2.015405 0.698683 6 7 0 1.550925 -1.060917 0.252292 7 7 0 -1.836197 2.723537 -0.423188 8 7 0 -3.642087 3.569137 0.631601 9 7 0 8.616243 1.014768 -1.665543 10 6 0 -1.510494 -0.227559 -0.142386 11 6 0 -0.881039 -1.589887 0.279219 12 6 0 -1.350828 0.812436 0.994245 13 6 0 -2.997671 -0.432033 -0.467444 14 6 0 -0.814501 -2.562928 -0.902288 15 6 0 0.484312 -1.420837 0.894333 16 6 0 -3.942819 -0.785180 0.493554 17 6 0 -3.470373 -0.263536 -1.768786 18 6 0 2.651574 -0.990975 1.079624 19 6 0 -5.287141 -0.963904 0.218984 20 6 0 -4.810639 -0.433411 -2.097501 21 6 0 -3.185540 2.525992 1.302944 22 6 0 2.407050 -1.309690 2.386692 23 6 0 -5.697943 -0.780526 -1.092145 24 6 0 3.945295 -0.575426 0.504097 25 6 0 -2.786453 3.642798 -0.416297 26 6 0 5.143788 -0.717353 1.213523 27 6 0 3.978002 -0.023385 -0.781865 28 6 0 6.346645 -0.308182 0.660820 29 6 0 5.176104 0.387204 -1.344903 30 6 0 6.366439 0.247984 -0.623225 31 6 0 7.610787 0.671986 -1.200506 32 1 0 -1.537712 -2.008206 1.047575 33 1 0 -0.294331 1.072313 1.085259 34 1 0 -1.710221 0.424354 1.946359 35 1 0 -0.148933 -2.172585 -1.672749 36 1 0 -1.807671 -2.710420 -1.333193 37 1 0 -0.435146 -3.531225 -0.567379 38 1 0 -0.997092 1.175211 -1.371438 39 1 0 -2.754330 0.001188 -2.537041 40 1 0 -5.985199 -1.234266 1.000765 41 1 0 -5.166148 -0.300255 -3.111874 42 1 0 -3.593488 2.113631 2.214419 43 1 0 3.090659 -1.315308 3.222506 44 1 0 -2.856900 4.391240 -1.192068 45 1 0 5.146230 -1.162908 2.202325 46 1 0 3.049897 0.079704 -1.331661 47 1 0 7.271341 -0.422536 1.214927 48 1 0 5.194715 0.816556 -2.340206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605405 4.266534 6.290536 0.000000 5 N 5.066734 3.481439 6.087448 2.960042 0.000000 6 N 2.560455 5.323803 8.701386 3.096031 4.796473 7 N 5.960388 4.621190 6.403613 2.830840 1.353013 8 N 7.148902 4.674396 5.975360 4.776656 2.188781 9 N 9.351761 12.796459 15.735670 9.472022 11.021316 10 C 3.851081 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123268 6.368282 2.390936 3.829436 12 C 3.658210 2.931279 6.372474 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855208 14 C 3.924386 4.149418 6.405584 2.812788 5.018131 15 C 1.746808 4.154136 7.832643 3.017671 4.305175 16 C 5.227567 1.353762 3.587325 3.733146 3.357729 17 C 6.243759 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239711 9.955892 4.363790 5.637282 19 C 6.533473 2.333978 2.342982 4.863180 4.387728 20 C 7.389972 4.108542 2.353320 4.132245 4.599197 21 C 5.931052 3.538615 5.813694 4.191227 1.341681 22 C 1.716823 5.997315 10.136336 5.113723 5.851175 23 C 7.488399 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611401 11.107696 5.144632 6.581704 25 C 7.093371 5.156903 6.301899 4.038380 2.088110 26 C 4.710919 8.714453 12.415245 6.526074 7.760993 27 C 4.967477 8.005173 11.027503 4.824548 6.581329 28 C 6.084588 9.979803 13.511967 7.437805 8.762328 29 C 6.286458 9.364393 12.243237 5.993446 7.732827 30 C 6.762838 10.273238 13.435578 7.210830 8.751227 31 C 8.194579 11.665084 14.695567 8.437725 9.987391 32 H 2.779034 2.381531 6.067894 3.302794 4.077926 33 H 3.339753 3.899865 7.421089 2.562095 2.075131 34 H 3.327055 2.309027 6.395686 3.350386 2.059502 35 H 4.385496 4.992471 6.959882 2.519682 5.193941 36 H 4.792725 3.969993 5.478170 3.099262 5.152525 37 H 3.834284 4.668213 7.096925 3.841208 5.928413 38 H 5.211162 4.581485 6.361583 0.972319 2.492374 39 H 6.448617 4.490774 4.494517 2.324289 3.866865 40 H 6.940282 2.571228 2.606957 5.834925 5.072635 41 H 8.342755 5.191402 2.596015 4.751949 5.410384 42 H 5.805438 3.106831 5.822019 4.844735 2.128836 43 H 2.454235 6.804455 11.093920 6.153118 6.665282 44 H 8.042154 6.160220 6.756823 4.640645 3.128827 45 H 4.446118 8.707976 12.661337 7.039739 8.055929 46 H 4.891285 7.368323 10.096529 3.867774 5.866025 47 H 6.788082 10.848341 14.510089 8.485791 9.698850 48 H 7.106962 9.826709 12.352718 6.131579 7.994540 6 7 8 9 10 6 N 0.000000 7 N 5.123569 0.000000 8 N 6.967687 2.255850 0.000000 9 N 7.609551 10.663809 12.730606 0.000000 10 C 3.197271 2.982264 4.422404 10.315725 0.000000 11 C 2.488973 4.473402 5.862004 10.038161 1.558814 12 C 3.532722 2.428375 3.602885 10.317845 1.548875 13 C 4.647930 3.362826 4.199111 11.764849 1.535959 14 C 3.030567 5.405562 6.924614 10.115404 2.552607 15 C 1.295926 4.929144 6.480436 8.866422 2.545181 16 C 5.505948 4.193968 4.366873 12.869792 2.575183 17 C 5.471199 3.661116 4.525564 12.154464 2.547077 18 C 1.378694 6.016322 7.784955 6.865582 4.404421 19 C 6.838835 5.091033 4.839929 14.169356 3.864693 20 C 6.810638 4.649402 4.983362 13.511660 3.841329 21 C 6.033564 2.199837 1.321850 12.262863 3.532252 22 C 2.313115 6.493650 7.967143 7.770315 4.786898 23 C 7.377819 5.257284 5.110520 14.437720 4.329266 24 C 2.456036 6.720763 8.646504 5.390158 5.504960 25 C 6.433102 1.322148 1.354853 11.768120 4.084454 26 C 3.735058 7.952278 9.793071 4.831895 6.808660 27 C 2.834900 6.440430 8.542240 4.834452 5.529395 28 C 4.871594 8.793480 10.714907 3.509022 7.898498 29 C 4.217820 7.448515 9.580802 3.511581 6.821625 30 C 5.066451 8.570392 10.619569 2.595381 7.905910 31 C 6.468037 9.698381 11.763388 1.159612 9.226406 32 H 3.327088 4.964034 5.975633 10.936278 2.141834 33 H 2.940999 2.716487 4.200882 9.325693 2.162368 34 H 3.963707 3.304068 3.917953 10.955833 2.197212 35 H 2.798412 5.327313 7.104895 9.326713 2.824709 36 H 4.063839 5.509701 6.830691 11.074540 2.769645 37 H 3.273952 6.411379 7.882714 10.188211 3.500171 38 H 3.758878 2.000147 4.091338 9.619171 1.934404 39 H 5.238671 3.566865 4.853727 11.448877 2.708104 40 H 7.575185 5.908135 5.357158 15.012310 4.726863 41 H 7.550848 5.240317 5.595406 13.920326 4.710303 42 H 6.355525 3.227542 2.150854 12.858427 3.921042 43 H 3.355244 7.340113 8.712087 7.736560 5.803128 44 H 7.158290 2.101011 2.148986 11.969032 4.924221 45 H 4.091362 8.411424 10.104155 5.634152 7.119306 46 H 2.461065 5.629306 7.798282 5.654204 4.722918 47 H 5.835868 9.773865 11.635147 3.488798 8.888247 48 H 4.850067 7.532945 9.720978 3.493037 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859422 4.490453 17 C 3.557834 3.644795 1.394750 3.618243 4.906229 18 C 3.671335 4.390764 5.883861 4.291001 2.217238 19 C 4.450754 4.387592 2.448620 4.880434 5.828769 20 C 4.735820 4.804301 2.438019 4.683214 6.161378 21 C 4.826925 2.529375 3.452460 6.031748 5.404835 22 C 3.915543 4.534752 6.174738 4.771413 2.436475 23 C 5.073289 5.078184 2.793414 5.202019 6.525056 24 C 4.936923 5.496847 7.012078 5.346377 3.584050 25 C 5.612071 3.472981 4.080621 6.529610 6.168959 26 C 6.158959 6.675955 8.318078 6.586654 4.723081 27 C 5.214414 5.678873 6.994703 5.425115 4.119270 28 C 7.350361 7.785760 9.413000 7.668716 5.971556 29 C 6.575381 6.946458 8.261458 6.692274 5.504190 30 C 7.531143 7.905127 9.390061 7.716541 6.299791 31 C 8.911608 9.227525 10.690913 9.029899 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175632 2.618881 34 H 2.743004 1.089171 2.866597 4.223856 3.054090 35 H 2.164646 4.179445 3.549308 1.090393 2.748824 36 H 2.171201 4.246903 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726855 38 H 3.222407 2.419337 2.720801 3.771886 3.750699 39 H 3.737921 3.885604 2.128409 3.606943 4.928010 40 H 5.167160 5.066204 3.424111 5.667722 6.473075 41 H 5.614697 5.714452 3.422377 5.379479 7.016630 42 H 4.981810 2.865564 3.745370 6.269517 5.555497 43 H 4.951031 5.405483 7.173818 5.815561 3.496365 44 H 6.468585 4.456013 4.879432 7.253676 7.021183 45 H 6.341027 6.897334 8.601452 6.865056 4.848799 46 H 4.564507 5.031215 6.130402 4.701217 3.713341 47 H 8.288520 8.712960 10.405916 8.628136 6.867544 48 H 7.040394 7.345932 8.495964 7.042670 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791233 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491769 4.159101 6.818419 4.215574 4.791872 22 C 6.646797 7.273688 1.367406 8.001193 8.542299 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890910 7.762436 1.475678 9.245003 9.135363 25 C 4.666048 4.190037 7.299437 5.280030 4.851726 26 C 9.115338 9.127096 2.510762 10.481134 10.494480 27 C 8.058935 7.517312 2.482092 9.366384 8.896023 28 C 10.301872 10.113300 3.780893 11.660624 11.493868 29 C 9.375989 8.681285 3.761776 10.665398 10.048624 30 C 10.420913 9.916493 4.270238 11.746655 11.294461 31 C 11.767709 11.135091 5.705981 13.078518 12.502733 32 H 2.754500 3.835485 4.311137 3.979365 4.804533 33 H 4.136649 4.474071 3.596602 5.461205 5.726622 34 H 2.925425 4.168169 4.666867 4.207783 5.167316 35 H 4.583811 3.832187 4.100561 5.607204 4.993660 36 H 3.406231 2.990244 5.353788 4.191215 3.845355 37 H 4.579313 4.618850 4.323578 5.545391 5.575183 38 H 3.999830 2.888771 4.900289 5.050720 4.202139 39 H 3.348938 1.083057 6.579396 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389176 4.640259 7.065915 4.039980 5.153788 43 H 7.562937 8.310617 2.211318 8.906860 9.566123 44 H 5.551204 4.730316 8.029453 6.047702 5.283385 45 H 9.255992 9.530186 2.741045 10.622075 10.870138 46 H 7.278565 6.543915 2.668203 8.543993 7.914406 47 H 11.243188 11.149541 4.656573 12.609538 12.527830 48 H 9.700015 8.750821 4.629251 10.935666 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793921 8.835905 0.000000 24 C 7.817018 2.539588 9.776609 0.000000 25 C 2.088616 7.704308 5.338476 7.997310 0.000000 26 C 8.938959 3.035939 11.084368 1.399933 9.195431 27 C 7.884294 3.763273 9.710481 1.399827 7.702752 28 C 9.965311 4.416114 12.180644 2.421252 10.009191 29 C 9.027879 4.946909 10.939487 2.420815 8.652371 30 C 10.006986 5.211786 12.117220 2.794780 9.764375 31 C 11.236783 6.623738 13.388197 4.230548 10.841740 32 H 4.831098 4.224015 4.836644 5.693118 5.969600 33 H 3.243403 3.829507 6.113356 4.585545 3.882362 34 H 2.647156 4.489178 5.156178 5.921532 4.135070 35 H 6.336589 4.874084 5.750342 4.904313 6.507984 36 H 6.022272 5.793398 4.349346 6.405502 6.493234 37 H 6.910330 4.662599 5.961439 5.391945 7.551031 38 H 3.710288 5.646810 5.099109 5.568622 3.194228 39 H 4.615849 7.252681 3.371002 7.380107 4.214250 40 H 4.697759 8.506252 2.160709 9.964711 6.002148 41 H 5.603669 9.413104 2.143075 9.806598 5.336361 42 H 1.080393 6.910518 4.872190 8.184711 3.148067 43 H 7.604668 1.079786 9.805188 2.944075 8.506712 44 H 3.132450 8.545016 5.901582 8.591542 1.080254 45 H 9.156160 2.749299 11.340010 2.161333 9.637399 46 H 7.197649 4.021171 8.793297 2.144979 6.899023 47 H 10.864987 5.081477 13.177749 3.404590 10.970281 48 H 9.296418 5.885199 11.079635 3.404221 8.682633 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140804 8.074822 7.519127 8.387942 33 H 5.726473 4.789523 6.796210 6.025008 6.925626 34 H 6.986987 6.324521 8.191600 7.632513 8.477400 35 H 6.201706 4.737545 7.149411 5.917434 7.029277 36 H 7.666867 6.402978 8.731535 7.639929 8.721942 37 H 6.497229 5.641527 7.608493 6.888015 7.781201 38 H 6.926343 5.151290 7.762796 6.223344 7.459300 39 H 8.772873 6.957409 9.651413 8.028822 9.322662 40 H 11.143016 10.193595 12.371240 11.519809 12.545811 41 H 11.188289 9.440397 12.115185 10.514607 11.810779 42 H 9.238845 8.418552 10.348193 9.620555 10.522976 43 H 2.934093 4.300166 4.263565 5.301778 5.288125 44 H 9.792629 8.146966 10.498714 8.976904 10.127198 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238681 3.322201 0.000000 34 H 9.841000 2.599024 1.779351 0.000000 35 H 8.278156 3.058740 4.261116 4.720133 0.000000 36 H 10.008277 2.496806 4.737951 4.537816 1.776506 37 H 9.099718 2.478571 4.893220 4.857088 1.774729 38 H 8.624270 4.034606 2.557308 3.475647 3.466684 39 H 10.472438 4.285708 4.507767 4.622781 3.501482 40 H 13.904324 4.514567 6.141126 4.681945 6.487689 41 H 12.955642 5.777860 6.575293 6.168810 5.545191 42 H 11.801519 4.751556 3.639201 2.544053 6.733994 43 H 6.629022 5.160644 4.661192 5.263404 5.932402 44 H 11.108798 6.907183 4.771609 5.186596 7.116736 45 H 4.584772 6.835427 5.986965 7.042432 6.638855 46 H 4.601056 5.573714 4.243894 5.789899 3.927043 47 H 2.673484 8.952194 7.713027 9.051004 8.152412 48 H 2.675298 8.048721 6.475249 8.136744 6.159143 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807581 0.000000 39 H 3.114198 4.662202 2.413472 0.000000 40 H 5.007807 6.207913 6.026122 4.947820 0.000000 41 H 4.500219 6.268653 4.752594 2.497633 4.296163 42 H 6.248693 7.041160 4.525514 5.267160 4.289715 43 H 6.833327 5.630702 6.634509 8.310802 9.344190 44 H 7.180137 8.307862 3.719395 4.592606 6.800080 45 H 7.953076 6.665729 7.481911 9.286310 11.196319 46 H 5.601853 5.076264 4.192832 5.928588 9.423359 47 H 9.703390 8.498853 8.809601 10.713117 13.283096 48 H 7.904874 7.330856 6.277390 7.993177 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055535 0.000000 43 H 10.456078 7.579689 0.000000 44 H 5.570315 4.163439 9.350219 0.000000 45 H 11.633144 9.333731 2.299863 10.316034 0.000000 46 H 8.415280 7.800392 4.763208 7.314307 4.292756 47 H 13.169180 11.201591 4.722872 11.469408 2.457479 48 H 10.449413 9.982962 6.317884 8.883979 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406370341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984661202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1442 482. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2868 1258. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000066 -0.000001794 -0.000001247 2 9 0.000000069 -0.000001270 -0.000000396 3 9 -0.000000069 0.000000937 -0.000000227 4 8 -0.000000053 0.000000850 0.000000294 5 7 0.000000179 -0.000000461 0.000001819 6 7 0.000000173 -0.000000304 -0.000000757 7 7 0.000000080 0.000000440 0.000001984 8 7 0.000000109 -0.000000567 0.000002779 9 7 -0.000000030 0.000001200 0.000000335 10 6 -0.000000024 0.000000015 -0.000000006 11 6 -0.000000045 -0.000000133 -0.000000965 12 6 0.000000044 -0.000000857 0.000000668 13 6 -0.000000048 0.000000397 -0.000000245 14 6 -0.000000019 0.000000580 -0.000001777 15 6 -0.000000023 -0.000000634 -0.000000880 16 6 0.000000015 -0.000000348 -0.000000229 17 6 -0.000000097 0.000001169 0.000000080 18 6 0.000000053 -0.000000765 -0.000000821 19 6 0.000000038 -0.000000182 -0.000000291 20 6 -0.000000095 0.000001440 0.000000046 21 6 -0.000000166 -0.000000959 0.000001922 22 6 0.000000144 -0.000001666 -0.000000960 23 6 -0.000000045 0.000000773 -0.000000325 24 6 0.000000003 -0.000000353 -0.000000549 25 6 -0.000000170 0.000000225 0.000002824 26 6 0.000000071 -0.000000912 -0.000000722 27 6 -0.000000052 0.000000591 -0.000000146 28 6 0.000000014 -0.000000526 -0.000000389 29 6 -0.000000094 0.000000936 0.000000118 30 6 0.000000038 0.000000501 -0.000000172 31 6 -0.000000176 0.000000806 0.000000184 32 1 0.000000096 -0.000000788 -0.000001269 33 1 0.000000059 -0.000000746 0.000000799 34 1 0.000000136 -0.000001420 0.000000499 35 1 -0.000000062 0.000001163 -0.000001444 36 1 -0.000000038 0.000000943 -0.000001747 37 1 -0.000000043 0.000000386 -0.000002388 38 1 -0.000000067 0.000000965 0.000000936 39 1 -0.000000117 0.000001746 0.000000247 40 1 0.000000032 -0.000000739 -0.000000476 41 1 -0.000000159 0.000002156 0.000000128 42 1 0.000000118 -0.000001552 0.000001741 43 1 0.000000152 -0.000002247 -0.000001012 44 1 -0.000000049 0.000000801 0.000003317 45 1 0.000000136 -0.000001555 -0.000001049 46 1 -0.000000043 0.000000953 -0.000000004 47 1 0.000000085 -0.000000872 -0.000000606 48 1 -0.000000125 0.000001679 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000043 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= -5.87D-11 DEPred=-4.69D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.31234344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041086D-03 Quartic linear search produced a step of -0.11310. Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 -0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 -0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 -0.00000 0.00000 0.00000 1.90909 A14 1.92250 -0.00000 0.00000 -0.00000 0.00000 1.92250 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 -0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 -0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 -0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 -0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 -0.00000 0.00000 -0.00000 2.12362 A51 2.06749 0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 -0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 -0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 -0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 -0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 -0.00000 -0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 0.00000 -0.00000 0.00000 0.00000 -2.83085 D6 -0.74549 0.00000 -0.00000 0.00000 -0.00000 -0.74549 D7 1.36991 -0.00000 -0.00000 0.00000 0.00000 1.36991 D8 3.03582 -0.00000 -0.00000 0.00000 -0.00000 3.03581 D9 0.01143 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.321148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716879 2.594894 2 9 0 -3.549017 -0.961877 1.776661 3 9 0 -6.994109 -0.947351 -1.385871 4 8 0 -0.814746 0.224926 -1.275974 5 7 0 -2.101900 2.015404 0.698685 6 7 0 1.550926 -1.060919 0.252293 7 7 0 -1.836197 2.723537 -0.423186 8 7 0 -3.642089 3.569135 0.631602 9 7 0 8.616240 1.014770 -1.665547 10 6 0 -1.510493 -0.227560 -0.142384 11 6 0 -0.881039 -1.589887 0.279222 12 6 0 -1.350829 0.812436 0.994247 13 6 0 -2.997670 -0.432032 -0.467445 14 6 0 -0.814502 -2.562929 -0.902284 15 6 0 0.484312 -1.420837 0.894335 16 6 0 -3.942820 -0.785176 0.493553 17 6 0 -3.470370 -0.263539 -1.768788 18 6 0 2.651575 -0.990976 1.079624 19 6 0 -5.287142 -0.963899 0.218981 20 6 0 -4.810635 -0.433413 -2.097505 21 6 0 -3.185542 2.525990 1.302945 22 6 0 2.407051 -1.309688 2.386693 23 6 0 -5.697941 -0.780524 -1.092149 24 6 0 3.945295 -0.575426 0.504096 25 6 0 -2.786454 3.642797 -0.416295 26 6 0 5.143789 -0.717357 1.213520 27 6 0 3.978000 -0.023381 -0.781864 28 6 0 6.346645 -0.308186 0.660816 29 6 0 5.176101 0.387207 -1.344903 30 6 0 6.366438 0.247984 -0.623228 31 6 0 7.610785 0.671987 -1.200509 32 1 0 -1.537712 -2.008205 1.047579 33 1 0 -0.294331 1.072313 1.085262 34 1 0 -1.710222 0.424353 1.946361 35 1 0 -0.148935 -2.172587 -1.672746 36 1 0 -1.807671 -2.710422 -1.333188 37 1 0 -0.435145 -3.531226 -0.567374 38 1 0 -0.997089 1.175211 -1.371437 39 1 0 -2.754324 0.001182 -2.537042 40 1 0 -5.985202 -1.234257 1.000761 41 1 0 -5.166142 -0.300260 -3.111879 42 1 0 -3.593491 2.113628 2.214420 43 1 0 3.090659 -1.315304 3.222507 44 1 0 -2.856900 4.391239 -1.192066 45 1 0 5.146233 -1.162915 2.202320 46 1 0 3.049895 0.079710 -1.331657 47 1 0 7.271343 -0.422542 1.214921 48 1 0 5.194711 0.816563 -2.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743278 4.676590 0.000000 4 O 4.605403 4.266535 6.290536 0.000000 5 N 5.066732 3.481434 6.087447 2.960043 0.000000 6 N 2.560455 5.323807 8.701385 3.096030 4.796474 7 N 5.960386 4.621185 6.403611 2.830842 1.353013 8 N 7.148900 4.674387 5.975357 4.776657 2.188781 9 N 9.351761 12.796460 15.735665 9.472018 11.021315 10 C 3.851080 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368282 2.390936 3.829435 12 C 3.658208 2.931277 6.372474 2.405505 1.448654 13 C 5.009065 2.370808 4.132866 2.418775 2.855207 14 C 3.924386 4.149421 6.405584 2.812789 5.018131 15 C 1.746808 4.154140 7.832644 3.017669 4.305174 16 C 5.227570 1.353762 3.587325 3.733146 3.357725 17 C 6.243759 3.614426 3.609843 2.744777 3.626943 18 C 2.535818 6.239715 9.955893 4.363787 5.637283 19 C 6.533477 2.333978 2.342982 4.863179 4.387724 20 C 7.389973 4.108542 2.353320 4.132245 4.599198 21 C 5.931050 3.538607 5.813692 4.191228 1.341681 22 C 1.716823 5.997320 10.136338 5.113721 5.851175 23 C 7.488401 3.588989 1.339461 4.989019 4.894468 24 C 3.983695 7.611404 11.107695 5.144629 6.581705 25 C 7.093369 5.156896 6.301896 4.038381 2.088110 26 C 4.710919 8.714458 12.415245 6.526072 7.760995 27 C 4.967477 8.005174 11.027499 4.824544 6.581326 28 C 6.084589 9.979807 13.511965 7.437802 8.762330 29 C 6.286458 9.364394 12.243233 5.993441 7.732825 30 C 6.762838 10.273240 13.435575 7.210826 8.751227 31 C 8.194579 11.665086 14.695563 8.437721 9.987390 32 H 2.779034 2.381535 6.067896 3.302794 4.077924 33 H 3.339750 3.899864 7.421090 2.562095 2.075131 34 H 3.327054 2.309025 6.395687 3.350386 2.059502 35 H 4.385496 4.992473 6.959879 2.519682 5.193941 36 H 4.792725 3.969995 5.478169 3.099265 5.152525 37 H 3.834283 4.668217 7.096926 3.841209 5.928413 38 H 5.211160 4.581484 6.361582 0.972319 2.492375 39 H 6.448615 4.490774 4.494517 2.324289 3.866869 40 H 6.940287 2.571228 2.606957 5.834925 5.072631 41 H 8.342755 5.191402 2.596015 4.751949 5.410386 42 H 5.805437 3.106822 5.822018 4.844736 2.128836 43 H 2.454235 6.804460 11.093922 6.153115 6.665281 44 H 8.042153 6.160213 6.756819 4.640647 3.128827 45 H 4.446120 8.707982 12.661338 7.039737 8.055933 46 H 4.891284 7.368322 10.096525 3.867769 5.866020 47 H 6.788082 10.848346 14.510088 8.485788 9.698853 48 H 7.106961 9.826709 12.352712 6.131574 7.994536 6 7 8 9 10 6 N 0.000000 7 N 5.123570 0.000000 8 N 6.967688 2.255851 0.000000 9 N 7.609551 10.663807 12.730605 0.000000 10 C 3.197271 2.982265 4.422403 10.315723 0.000000 11 C 2.488973 4.473402 5.862003 10.038161 1.558814 12 C 3.532722 2.428375 3.602885 10.317844 1.548875 13 C 4.647929 3.362826 4.199110 11.764846 1.535959 14 C 3.030566 5.405564 6.924614 10.115404 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545181 16 C 5.505950 4.193965 4.366867 12.869791 2.575183 17 C 5.471196 3.661118 4.525567 12.154459 2.547077 18 C 1.378694 6.016322 7.784956 6.865582 4.404420 19 C 6.838837 5.091029 4.839923 14.169354 3.864693 20 C 6.810636 4.649404 4.983364 13.511654 3.841329 21 C 6.033565 2.199837 1.321850 12.262862 3.532252 22 C 2.313114 6.493648 7.967142 7.770315 4.786897 23 C 7.377819 5.257283 5.110517 14.437716 4.329266 24 C 2.456036 6.720763 8.646505 5.390158 5.504959 25 C 6.433103 1.322148 1.354853 11.768118 4.084454 26 C 3.735058 7.952280 9.793074 4.831895 6.808660 27 C 2.834900 6.440427 8.542238 4.834452 5.529393 28 C 4.871594 8.793481 10.714910 3.509022 7.898497 29 C 4.217820 7.448511 9.580799 3.511581 6.821623 30 C 5.066451 8.570390 10.619569 2.595381 7.905909 31 C 6.468036 9.698379 11.763387 1.159612 9.226404 32 H 3.327088 4.964033 5.975631 10.936278 2.141834 33 H 2.941001 2.716488 4.200882 9.325693 2.162368 34 H 3.963708 3.304068 3.917953 10.955834 2.197211 35 H 2.798412 5.327314 7.104894 9.326714 2.824708 36 H 4.063839 5.509703 6.830691 11.074541 2.769645 37 H 3.273950 6.411380 7.882713 10.188211 3.500171 38 H 3.758877 2.000149 4.091340 9.619165 1.934404 39 H 5.238666 3.566870 4.853733 11.448869 2.708103 40 H 7.575188 5.908130 5.357148 15.012309 4.726864 41 H 7.550845 5.240320 5.595410 13.920318 4.710303 42 H 6.355526 3.227543 2.150854 12.858427 3.921041 43 H 3.355244 7.340110 8.712086 7.736560 5.803127 44 H 7.158291 2.101010 2.148986 11.969030 4.924221 45 H 4.091362 8.411427 10.104160 5.634152 7.119307 46 H 2.461065 5.629301 7.798277 5.654204 4.722914 47 H 5.835867 9.773867 11.635151 3.488798 8.888247 48 H 4.850068 7.532939 9.720973 3.493037 7.133048 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085689 1.393390 3.859423 4.490455 17 C 3.557833 3.644796 1.394750 3.618240 4.906227 18 C 3.671335 4.390765 5.883860 4.291001 2.217238 19 C 4.450756 4.387592 2.448620 4.880435 5.828771 20 C 4.735819 4.804302 2.438019 4.683211 6.161377 21 C 4.826923 2.529375 3.452459 6.031747 5.404835 22 C 3.915543 4.534752 6.174738 4.771413 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525057 24 C 4.936922 5.496848 7.012077 5.346376 3.584050 25 C 5.612070 3.472981 4.080620 6.529611 6.168959 26 C 6.158959 6.675957 8.318077 6.586652 4.723081 27 C 5.214413 5.678871 6.994701 5.425116 4.119270 28 C 7.350360 7.785761 9.412999 7.668714 5.971556 29 C 6.575381 6.946456 8.261455 6.692275 5.504190 30 C 7.531142 7.905127 9.390059 7.716541 6.299791 31 C 8.911608 9.227524 10.690911 9.029899 7.717183 32 H 1.093884 2.827328 2.628896 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175632 2.618881 34 H 2.743002 1.089171 2.866597 4.223855 3.054090 35 H 2.164646 4.179444 3.549306 1.090393 2.748824 36 H 2.171201 4.246903 2.712318 1.092620 3.446458 37 H 2.164334 4.705797 4.022626 1.092554 2.726854 38 H 3.222407 2.419338 2.720801 3.771887 3.750698 39 H 3.737919 3.885605 2.128408 3.606939 4.928006 40 H 5.167163 5.066203 3.424111 5.667724 6.473079 41 H 5.614696 5.714453 3.422377 5.379475 7.016628 42 H 4.981808 2.865564 3.745369 6.269515 5.555497 43 H 4.951031 5.405482 7.173818 5.815561 3.496365 44 H 6.468585 4.456013 4.879431 7.253677 7.021182 45 H 6.341026 6.897337 8.601453 6.865054 4.848799 46 H 4.564507 5.031211 6.130398 4.701219 3.713341 47 H 8.288519 8.712962 10.405915 8.628134 6.867544 48 H 7.040393 7.345929 8.495960 7.042672 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791231 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491763 4.159104 6.818420 4.215569 4.791874 22 C 6.646800 7.273687 1.367406 8.001196 8.542299 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890911 7.762433 1.475678 9.245004 9.135360 25 C 4.666042 4.190040 7.299437 5.280024 4.851727 26 C 9.115340 9.127094 2.510762 10.481135 10.494477 27 C 8.058934 7.517307 2.482092 9.366382 8.896018 28 C 10.301874 10.113296 3.780893 11.660625 11.493864 29 C 9.375987 8.681279 3.761776 10.665396 10.048618 30 C 10.420913 9.916488 4.270238 11.746654 11.294456 31 C 11.767709 11.135086 5.705981 13.078516 12.502727 32 H 2.754503 3.835485 4.311138 3.979368 4.804533 33 H 4.136648 4.474072 3.596603 5.461205 5.726623 34 H 2.925424 4.168170 4.666868 4.207783 5.167317 35 H 4.583811 3.832181 4.100561 5.607203 4.993655 36 H 3.406232 2.990243 5.353787 4.191215 3.845353 37 H 4.579316 4.618848 4.323577 5.545394 5.575182 38 H 3.999829 2.888772 4.900287 5.050719 4.202139 39 H 3.348938 1.083056 6.579392 3.865514 2.147202 40 H 2.151803 3.864851 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389171 4.640261 7.065916 4.039976 5.153790 43 H 7.562940 8.310616 2.211318 8.906863 9.566122 44 H 5.551199 4.730319 8.029453 6.047696 5.283386 45 H 9.255995 9.530184 2.741045 10.622078 10.870137 46 H 7.278563 6.543909 2.668203 8.543990 7.914400 47 H 11.243190 11.149537 4.656573 12.609540 12.527827 48 H 9.700012 8.750815 4.629251 10.935662 10.086044 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793919 8.835907 0.000000 24 C 7.817019 2.539588 9.776608 0.000000 25 C 2.088616 7.704307 5.338474 7.997311 0.000000 26 C 8.938962 3.035939 11.084368 1.399933 9.195434 27 C 7.884292 3.763273 9.710478 1.399827 7.702750 28 C 9.965314 4.416115 12.180643 2.421252 10.009193 29 C 9.027877 4.946909 10.939482 2.420815 8.652368 30 C 10.006986 5.211786 12.117217 2.794780 9.764374 31 C 11.236783 6.623738 13.388193 4.230548 10.841738 32 H 4.831096 4.224015 4.836646 5.693119 5.969599 33 H 3.243403 3.829506 6.113356 4.585546 3.882363 34 H 2.647155 4.489179 5.156178 5.921534 4.135069 35 H 6.336588 4.874085 5.750339 4.904313 6.507985 36 H 6.022271 5.793397 4.349345 6.405501 6.493235 37 H 6.910329 4.662598 5.961440 5.391944 7.551032 38 H 3.710290 5.646807 5.099109 5.568619 3.194230 39 H 4.615854 7.252678 3.371002 7.380101 4.214257 40 H 4.697752 8.506257 2.160709 9.964713 6.002141 41 H 5.603672 9.413102 2.143075 9.806594 5.336364 42 H 1.080393 6.910519 4.872189 8.184712 3.148067 43 H 7.604667 1.079786 9.805190 2.944075 8.506710 44 H 3.132450 8.545014 5.901579 8.591542 1.080254 45 H 9.156165 2.749301 11.340011 2.161333 9.637403 46 H 7.197644 4.021170 8.793293 2.144979 6.899018 47 H 10.864991 5.081478 13.177748 3.404591 10.970284 48 H 9.296414 5.885198 11.079630 3.404221 8.682628 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140804 8.074822 7.519126 8.387942 33 H 5.726475 4.789522 6.796212 6.025007 6.925626 34 H 6.986990 6.324520 8.191603 7.632513 8.477401 35 H 6.201705 4.737547 7.149410 5.917435 7.029277 36 H 7.666866 6.402980 8.731534 7.639930 8.721942 37 H 6.497226 5.641527 7.608490 6.888015 7.781200 38 H 6.926341 5.151285 7.762793 6.223338 7.459296 39 H 8.772867 6.957403 9.651407 8.028814 9.322655 40 H 11.143020 10.193595 12.371242 11.519808 12.545811 41 H 11.188285 9.440391 12.115179 10.514600 11.810773 42 H 9.238849 8.418551 10.348197 9.620553 10.522977 43 H 2.934094 4.300165 4.263566 5.301778 5.288125 44 H 9.792631 8.146963 10.498715 8.976901 10.127196 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238682 3.322199 0.000000 34 H 9.841000 2.599021 1.779351 0.000000 35 H 8.278156 3.058740 4.261118 4.720132 0.000000 36 H 10.008278 2.496806 4.737952 4.537814 1.776506 37 H 9.099717 2.478572 4.893220 4.857086 1.774729 38 H 8.624265 4.034606 2.557309 3.475647 3.466685 39 H 10.472430 4.285707 4.507768 4.622783 3.501475 40 H 13.904324 4.514571 6.141125 4.681944 6.487689 41 H 12.955635 5.777860 6.575294 6.168812 5.545185 42 H 11.801519 4.751553 3.639201 2.544053 6.733993 43 H 6.629022 5.160644 4.661190 5.263404 5.932403 44 H 11.108796 6.907182 4.771610 5.186596 7.116737 45 H 4.584772 6.835427 5.986969 7.042436 6.638854 46 H 4.601056 5.573714 4.243891 5.789896 3.927046 47 H 2.673484 8.952194 7.713029 9.051008 8.152410 48 H 2.675298 8.048721 6.475246 8.136742 6.159146 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807582 0.000000 39 H 3.114195 4.662197 2.413474 0.000000 40 H 5.007808 6.207918 6.026121 4.947820 0.000000 41 H 4.500217 6.268650 4.752595 2.497633 4.296163 42 H 6.248691 7.041157 4.525516 5.267164 4.289707 43 H 6.833327 5.630702 6.634506 8.310798 9.344195 44 H 7.180139 8.307863 3.719397 4.592613 6.800072 45 H 7.953074 6.665724 7.481910 9.286306 11.196324 46 H 5.601856 5.076267 4.192825 5.928581 9.423357 47 H 9.703389 8.498849 8.809598 10.713112 13.283099 48 H 7.904876 7.330858 6.277382 7.993169 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055538 0.000000 43 H 10.456076 7.579689 0.000000 44 H 5.570318 4.163439 9.350217 0.000000 45 H 11.633141 9.333737 2.299866 10.316037 0.000000 46 H 8.415273 7.800388 4.763206 7.314301 4.292755 47 H 13.169175 11.201596 4.722874 11.469411 2.457479 48 H 10.449405 9.982959 6.317883 8.883973 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832996 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407867242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986157995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2062 86. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000135 -0.000001854 -0.000001226 2 9 0.000000115 -0.000001334 -0.000000407 3 9 -0.000000046 0.000000934 -0.000000219 4 8 -0.000000028 0.000000862 0.000000303 5 7 0.000000234 -0.000000517 0.000001960 6 7 0.000000046 -0.000000169 -0.000000786 7 7 0.000000038 0.000000327 0.000001827 8 7 0.000000206 -0.000000568 0.000002747 9 7 -0.000000039 0.000001165 0.000000341 10 6 0.000000007 0.000000019 -0.000000020 11 6 -0.000000001 -0.000000192 -0.000001016 12 6 -0.000000005 -0.000000917 0.000000655 13 6 -0.000000005 0.000000370 -0.000000112 14 6 -0.000000039 0.000000615 -0.000001718 15 6 0.000000012 -0.000000657 -0.000000902 16 6 -0.000000029 -0.000000360 -0.000000275 17 6 -0.000000132 0.000001224 0.000000024 18 6 0.000000067 -0.000000774 -0.000000758 19 6 0.000000027 -0.000000234 -0.000000340 20 6 -0.000000119 0.000001490 0.000000041 21 6 -0.000000258 -0.000000774 0.000001828 22 6 0.000000138 -0.000001687 -0.000000970 23 6 -0.000000053 0.000000746 -0.000000240 24 6 0.000000008 -0.000000329 -0.000000533 25 6 -0.000000256 0.000000342 0.000002961 26 6 0.000000066 -0.000000876 -0.000000715 27 6 -0.000000039 0.000000573 -0.000000143 28 6 0.000000028 -0.000000418 -0.000000452 29 6 -0.000000043 0.000000901 0.000000083 30 6 0.000000017 0.000000466 -0.000000115 31 6 -0.000000176 0.000000834 0.000000194 32 1 0.000000084 -0.000000790 -0.000001283 33 1 0.000000068 -0.000000733 0.000000764 34 1 0.000000167 -0.000001381 0.000000499 35 1 -0.000000053 0.000001161 -0.000001446 36 1 -0.000000056 0.000000938 -0.000001766 37 1 -0.000000043 0.000000378 -0.000002399 38 1 -0.000000114 0.000000935 0.000000969 39 1 -0.000000127 0.000001807 0.000000217 40 1 0.000000060 -0.000000767 -0.000000504 41 1 -0.000000161 0.000002191 0.000000128 42 1 0.000000169 -0.000001575 0.000001755 43 1 0.000000175 -0.000002293 -0.000001012 44 1 -0.000000034 0.000000780 0.000003328 45 1 0.000000111 -0.000001545 -0.000000995 46 1 -0.000000058 0.000000899 -0.000000049 47 1 0.000000054 -0.000000834 -0.000000590 48 1 -0.000000119 0.000001619 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 Search for a local minimum. Step number 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= -1.36D-11 DEPred=-4.32D-12 R= 3.16D+00 Trust test= 3.16D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.55190964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.367052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716874 2.594886 2 9 0 -3.549000 -0.961903 1.776661 3 9 0 -6.994119 -0.947351 -1.385842 4 8 0 -0.814755 0.224929 -1.275985 5 7 0 -2.101901 2.015405 0.698680 6 7 0 1.550929 -1.060914 0.252288 7 7 0 -1.836203 2.723538 -0.423192 8 7 0 -3.642098 3.569129 0.631598 9 7 0 8.616257 1.014749 -1.665533 10 6 0 -1.510495 -0.227559 -0.142392 11 6 0 -0.881036 -1.589885 0.279209 12 6 0 -1.350827 0.812437 0.994238 13 6 0 -2.997674 -0.432033 -0.467444 14 6 0 -0.814494 -2.562922 -0.902302 15 6 0 0.484313 -1.420834 0.894326 16 6 0 -3.942815 -0.785190 0.493558 17 6 0 -3.470385 -0.263524 -1.768781 18 6 0 2.651575 -0.990970 1.079623 19 6 0 -5.287138 -0.963914 0.218995 20 6 0 -4.810652 -0.433397 -2.097488 21 6 0 -3.185545 2.525986 1.302940 22 6 0 2.407046 -1.309682 2.386691 23 6 0 -5.697949 -0.780524 -1.092129 24 6 0 3.945298 -0.575423 0.504098 25 6 0 -2.786466 3.642793 -0.416301 26 6 0 5.143787 -0.717343 1.213532 27 6 0 3.978011 -0.023395 -0.781868 28 6 0 6.346647 -0.308176 0.660832 29 6 0 5.176116 0.387188 -1.344905 30 6 0 6.366447 0.247976 -0.623219 31 6 0 7.610798 0.671972 -1.200498 32 1 0 -1.537708 -2.008210 1.047563 33 1 0 -0.294329 1.072316 1.085248 34 1 0 -1.710214 0.424354 1.946355 35 1 0 -0.148921 -2.172578 -1.672757 36 1 0 -1.807661 -2.710409 -1.333213 37 1 0 -0.435143 -3.531221 -0.567394 38 1 0 -0.997098 1.175214 -1.371445 39 1 0 -2.754346 0.001208 -2.537037 40 1 0 -5.985191 -1.234285 1.000777 41 1 0 -5.166169 -0.300232 -3.111857 42 1 0 -3.593490 2.113625 2.214417 43 1 0 3.090652 -1.315299 3.222507 44 1 0 -2.856916 4.391235 -1.192073 45 1 0 5.146225 -1.162887 2.202339 46 1 0 3.049909 0.079687 -1.331670 47 1 0 7.271340 -0.422524 1.214945 48 1 0 5.194732 0.816530 -2.340212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443003 0.000000 3 F 8.743266 4.676589 0.000000 4 O 4.605406 4.266534 6.290537 0.000000 5 N 5.066726 3.481451 6.087443 2.960043 0.000000 6 N 2.560455 5.323794 8.701391 3.096041 4.796475 7 N 5.960384 4.621201 6.403609 2.830841 1.353013 8 N 7.148894 4.674408 5.975341 4.776653 2.188782 9 N 9.351761 12.796457 15.735688 9.472040 11.021330 10 C 3.851077 2.894396 5.668722 1.404931 2.467398 11 C 2.836570 3.123260 6.368283 2.390935 3.829437 12 C 3.658203 2.931285 6.372471 2.405505 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855207 14 C 3.924389 4.149413 6.405595 2.812783 5.018131 15 C 1.746808 4.154124 7.832643 3.017675 4.305173 16 C 5.227552 1.353762 3.587325 3.733146 3.357733 17 C 6.243758 3.614426 3.609843 2.744777 3.626931 18 C 2.535818 6.239698 9.955894 4.363799 5.637281 19 C 6.533459 2.333978 2.342982 4.863180 4.387730 20 C 7.389969 4.108542 2.353320 4.132246 4.599187 21 C 5.931043 3.538627 5.813679 4.191225 1.341681 22 C 1.716823 5.997297 10.136331 5.113729 5.851170 23 C 7.488389 3.588989 1.339461 4.989020 4.894464 24 C 3.983694 7.611392 11.107702 5.144644 6.581707 25 C 7.093366 5.156915 6.301887 4.038378 2.088110 26 C 4.710918 8.714440 12.415249 6.526086 7.760990 27 C 4.967478 8.005171 11.027517 4.824565 6.581342 28 C 6.084587 9.979792 13.511974 7.437818 8.762329 29 C 6.286459 9.364393 12.243254 5.993464 7.732842 30 C 6.762838 10.273233 13.435592 7.210846 8.751236 31 C 8.194579 11.665081 14.695583 8.437742 9.987402 32 H 2.779032 2.381520 6.067891 3.302794 4.077930 33 H 3.339750 3.899869 7.421087 2.562095 2.075130 34 H 3.327043 2.309034 6.395683 3.350387 2.059503 35 H 4.385494 4.992470 6.959902 2.519682 5.193943 36 H 4.792729 3.969994 5.478183 3.099249 5.152522 37 H 3.834291 4.668200 7.096929 3.841207 5.928414 38 H 5.211161 4.581489 6.361584 0.972319 2.492374 39 H 6.448620 4.490774 4.494517 2.324289 3.866852 40 H 6.940264 2.571228 2.606956 5.834926 5.072641 41 H 8.342754 5.191403 2.596015 4.751949 5.410371 42 H 5.805428 3.106844 5.822003 4.844734 2.128836 43 H 2.454235 6.804435 11.093912 6.153124 6.665275 44 H 8.042150 6.160231 6.756811 4.640643 3.128827 45 H 4.446117 8.707958 12.661337 7.039748 8.055921 46 H 4.891287 7.368326 10.096546 3.867793 5.866044 47 H 6.788081 10.848327 14.510095 8.485803 9.698849 48 H 7.106963 9.826714 12.352740 6.131598 7.994561 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967690 2.255851 0.000000 9 N 7.609551 10.663831 12.730629 0.000000 10 C 3.197275 2.982265 4.422401 10.315735 0.000000 11 C 2.488973 4.473402 5.862002 10.038163 1.558813 12 C 3.532721 2.428375 3.602885 10.317852 1.548875 13 C 4.647934 3.362825 4.199103 11.764862 1.535959 14 C 3.030566 5.405561 6.924611 10.115399 2.552607 15 C 1.295926 4.929145 6.480434 8.866423 2.545181 16 C 5.505947 4.193973 4.366873 12.869799 2.575182 17 C 5.471210 3.661105 4.525542 12.154486 2.547077 18 C 1.378694 6.016326 7.784956 6.865582 4.404423 19 C 6.838835 5.091036 4.839925 14.169365 3.864693 20 C 6.810648 4.649392 4.983336 13.511683 3.841329 21 C 6.033565 2.199837 1.321850 12.262879 3.532250 22 C 2.313114 6.493649 7.967139 7.770315 4.786897 23 C 7.377825 5.257280 5.110502 14.437737 4.329266 24 C 2.456036 6.720771 8.646511 5.390158 5.504965 25 C 6.433107 1.322148 1.354852 11.768146 4.084452 26 C 3.735059 7.952282 9.793072 4.831894 6.808663 27 C 2.834900 6.440449 8.542258 4.834452 5.529404 28 C 4.871595 8.793488 10.714913 3.509022 7.898502 29 C 4.217820 7.448537 9.580825 3.511582 6.821635 30 C 5.066451 8.570408 10.619586 2.595381 7.905918 31 C 6.468037 9.698400 11.763408 1.159612 9.226415 32 H 3.327087 4.964036 5.975633 10.936278 2.141834 33 H 2.940998 2.716487 4.200884 9.325698 2.162368 34 H 3.963702 3.304068 3.917954 10.955834 2.197212 35 H 2.798407 5.327314 7.104895 9.326705 2.824712 36 H 4.063837 5.509694 6.830683 11.074534 2.769640 37 H 3.273954 6.411378 7.882709 10.188208 3.500170 38 H 3.758885 2.000147 4.091336 9.619190 1.934404 39 H 5.238686 3.566848 4.853700 11.448904 2.708104 40 H 7.575182 5.908142 5.357160 15.012316 4.726863 41 H 7.550862 5.240302 5.595373 13.920355 4.710303 42 H 6.355524 3.227543 2.150854 12.858439 3.921040 43 H 3.355244 7.340111 8.712082 7.736560 5.803126 44 H 7.158295 2.101010 2.148986 11.969065 4.924219 45 H 4.091363 8.411422 10.104149 5.634151 7.119306 46 H 2.461064 5.629331 7.798306 5.654204 4.722930 47 H 5.835868 9.773871 11.635150 3.488797 8.888251 48 H 4.850067 7.532973 9.721009 3.493038 7.133064 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081569 0.000000 15 C 1.507025 2.892269 3.867348 2.493819 0.000000 16 C 3.173006 3.085692 1.393390 3.859423 4.490447 17 C 3.557840 3.644790 1.394750 3.618255 4.906234 18 C 3.671335 4.390761 5.883862 4.291001 2.217238 19 C 4.450752 4.387593 2.448620 4.880438 5.828764 20 C 4.735825 4.804297 2.438019 4.683228 6.161383 21 C 4.826923 2.529376 3.452453 6.031746 5.404833 22 C 3.915543 4.534746 6.174735 4.771415 2.436475 23 C 5.073291 5.078181 2.793414 5.202029 6.525056 24 C 4.936923 5.496847 7.012083 5.346376 3.584050 25 C 5.612069 3.472981 4.080616 6.529607 6.168959 26 C 6.158960 6.675951 8.318081 6.586655 4.723081 27 C 5.214414 5.678880 6.994714 5.425109 4.119271 28 C 7.350361 7.785758 9.413006 7.668716 5.971556 29 C 6.575382 6.946467 8.261470 6.692268 5.504190 30 C 7.531144 7.905131 9.390071 7.716537 6.299792 31 C 8.911609 9.227530 10.690925 9.029895 7.717183 32 H 1.093884 2.827334 2.628893 2.152375 2.111175 33 H 2.842753 1.091791 3.461501 4.175630 2.618880 34 H 2.743004 1.089171 2.866596 4.223858 3.054085 35 H 2.164646 4.179444 3.549320 1.090393 2.748821 36 H 2.171201 4.246901 2.712321 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726859 38 H 3.222406 2.419336 2.720802 3.771882 3.750702 39 H 3.737929 3.885597 2.128408 3.606958 4.928019 40 H 5.167156 5.066206 3.424111 5.667723 6.473068 41 H 5.614704 5.714446 3.422377 5.379496 7.016637 42 H 4.981809 2.865565 3.745363 6.269517 5.555494 43 H 4.951031 5.405476 7.173814 5.815563 3.496365 44 H 6.468583 4.456013 4.879427 7.253671 7.021183 45 H 6.341028 6.897325 8.601452 6.865061 4.848800 46 H 4.564508 5.031227 6.130416 4.701207 3.713342 47 H 8.288520 8.712956 10.405920 8.628137 6.867544 48 H 7.040394 7.345945 8.495980 7.042661 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623578 6.791242 0.000000 19 C 1.383666 2.782515 7.985272 0.000000 20 C 2.755072 1.390404 8.129560 2.423753 0.000000 21 C 3.491768 4.159083 6.818418 4.215570 4.791851 22 C 6.646787 7.273691 1.367406 8.001183 8.542301 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890908 7.762449 1.475678 9.245003 9.135375 25 C 4.666050 4.190019 7.299441 5.280030 4.851705 26 C 9.115333 9.127108 2.510762 10.481130 10.494491 27 C 8.058941 7.517331 2.482092 9.366391 8.896042 28 C 10.301871 10.113314 3.780893 11.660624 11.493882 29 C 9.375996 8.681305 3.761776 10.665408 10.048645 30 C 10.420917 9.916511 4.270238 11.746661 11.294480 31 C 11.767715 11.135111 5.705981 13.078525 12.502754 32 H 2.754494 3.835487 4.311137 3.979359 4.804534 33 H 4.136650 4.474067 3.596600 5.461205 5.726618 34 H 2.925426 4.168166 4.666859 4.207783 5.167312 35 H 4.583819 3.832209 4.100557 5.607215 4.993684 36 H 3.406235 2.990253 5.353787 4.191223 3.845368 37 H 4.579308 4.618860 4.323583 5.545387 5.575193 38 H 3.999833 2.888769 4.900296 5.050723 4.202138 39 H 3.348938 1.083057 6.579409 3.865515 2.147202 40 H 2.151803 3.864852 8.640552 1.082387 3.408843 41 H 3.838073 2.163536 8.897345 3.398483 1.083084 42 H 3.389175 4.640243 7.065911 4.039974 5.153768 43 H 7.562925 8.310619 2.211319 8.906847 9.566123 44 H 5.551207 4.730297 8.029458 6.047702 5.283363 45 H 9.255983 9.530194 2.741045 10.622066 10.870146 46 H 7.278575 6.543935 2.668203 8.544005 7.914427 47 H 11.243184 11.149554 4.656573 12.609535 12.527843 48 H 9.700026 8.750845 4.629252 10.935680 10.086076 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793906 8.835901 0.000000 24 C 7.817021 2.539588 9.776616 0.000000 25 C 2.088615 7.704307 5.338465 7.997320 0.000000 26 C 8.938957 3.035937 11.084372 1.399933 9.195436 27 C 7.884308 3.763274 9.710495 1.399827 7.702773 28 C 9.965313 4.416113 12.180651 2.421252 10.009201 29 C 9.027897 4.946910 10.939503 2.420815 8.652397 30 C 10.006997 5.211786 12.117233 2.794780 9.764395 31 C 11.236797 6.623738 13.388212 4.230548 10.841763 32 H 4.831099 4.224014 4.836641 5.693118 5.969600 33 H 3.243405 3.829504 6.113354 4.585545 3.882363 34 H 2.647157 4.489166 5.156175 5.921527 4.135070 35 H 6.336589 4.874081 5.750361 4.904307 6.507984 36 H 6.022267 5.793400 4.349358 6.405499 6.493224 37 H 6.910327 4.662606 5.961443 5.391948 7.551028 38 H 3.710286 5.646813 5.099110 5.568633 3.194227 39 H 4.615828 7.252689 3.371002 7.380125 4.214225 40 H 4.697761 8.506238 2.160709 9.964707 6.002153 41 H 5.603643 9.413108 2.143075 9.806615 5.336333 42 H 1.080393 6.910510 4.872175 8.184711 3.148066 43 H 7.604661 1.079786 9.805181 2.944075 8.506710 44 H 3.132449 8.545016 5.901571 8.591554 1.080254 45 H 9.156151 2.749297 11.340010 2.161333 9.637397 46 H 7.197669 4.021172 8.793313 2.144979 6.899050 47 H 10.864985 5.081475 13.177754 3.404591 10.970288 48 H 9.296442 5.885200 11.079656 3.404221 8.682667 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140804 8.074821 7.519127 8.387941 33 H 5.726469 4.789530 6.796208 6.025015 6.925629 34 H 6.986976 6.324523 8.191592 7.632516 8.477398 35 H 6.201704 4.737535 7.149407 5.917423 7.029269 36 H 7.666868 6.402971 8.731533 7.639920 8.721937 37 H 6.497236 5.641523 7.608497 6.888010 7.781201 38 H 6.926352 5.151308 7.762808 6.223364 7.459317 39 H 8.772890 6.957432 9.651433 8.028847 9.322685 40 H 11.143008 10.193600 12.371235 11.519816 12.545813 41 H 11.188305 9.440419 12.115204 10.514633 11.810804 42 H 9.238840 8.418563 10.348191 9.620568 10.522983 43 H 2.934091 4.300167 4.263564 5.301780 5.288126 44 H 9.792637 8.146990 10.498728 8.976934 10.127221 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238686 3.322206 0.000000 34 H 9.840999 2.599029 1.779351 0.000000 35 H 8.278148 3.058739 4.261112 4.720133 0.000000 36 H 10.008271 2.496808 4.737947 4.537819 1.776506 37 H 9.099716 2.478568 4.893221 4.857089 1.774729 38 H 8.624288 4.034606 2.557306 3.475646 3.466684 39 H 10.472463 4.285712 4.507761 4.622777 3.501509 40 H 13.904328 4.514560 6.141128 4.681947 6.487698 41 H 12.955669 5.777862 6.575287 6.168805 5.545220 42 H 11.801529 4.751558 3.639204 2.544056 6.733996 43 H 6.629022 5.160642 4.661189 5.263390 5.932400 44 H 11.108826 6.907182 4.771610 5.186597 7.116736 45 H 4.584771 6.835425 5.986957 7.042416 6.638856 46 H 4.601056 5.573715 4.243906 5.789906 3.927028 47 H 2.673484 8.952192 7.713023 9.050993 8.152409 48 H 2.675298 8.048722 6.475260 8.136752 6.159130 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807580 0.000000 39 H 3.114205 4.662216 2.413465 0.000000 40 H 5.007814 6.207906 6.026126 4.947821 0.000000 41 H 4.500234 6.268667 4.752591 2.497633 4.296163 42 H 6.248693 7.041158 4.525513 5.267141 4.289715 43 H 6.833329 5.630710 6.634512 8.310809 9.344173 44 H 7.180125 8.307858 3.719393 4.592579 6.800086 45 H 7.953080 6.665740 7.481916 9.286325 11.196306 46 H 5.601842 5.076256 4.192854 5.928613 9.423368 47 H 9.703391 8.498860 8.809611 10.713137 13.283088 48 H 7.904863 7.330847 6.277413 7.993205 11.847308 41 42 43 44 45 41 H 0.000000 42 H 6.055511 0.000000 43 H 10.456081 7.579678 0.000000 44 H 5.570285 4.163438 9.350219 0.000000 45 H 11.633156 9.333718 2.299859 10.316034 0.000000 46 H 8.415304 7.800409 4.763210 7.314336 4.292756 47 H 13.169199 11.201586 4.722870 11.469419 2.457478 48 H 10.449443 9.982982 6.317886 8.884017 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629032 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406792592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985083328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2902 1144. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000194 -0.000001874 -0.000001074 2 9 0.000000056 -0.000001169 -0.000000414 3 9 -0.000000050 0.000000958 -0.000000290 4 8 -0.000000022 0.000001019 0.000000399 5 7 -0.000000174 -0.000000424 0.000001218 6 7 -0.000000082 -0.000000287 -0.000000770 7 7 -0.000000127 0.000000188 0.000002467 8 7 -0.000000223 -0.000000381 0.000002911 9 7 -0.000000168 0.000001234 0.000000321 10 6 -0.000000126 0.000000178 -0.000000036 11 6 0.000000024 -0.000000275 -0.000000987 12 6 -0.000000002 -0.000000561 0.000000717 13 6 -0.000000087 0.000000308 0.000000039 14 6 -0.000000012 0.000000665 -0.000001685 15 6 0.000000117 -0.000000526 -0.000001136 16 6 0.000000118 -0.000000347 -0.000000429 17 6 -0.000000062 0.000001161 0.000000083 18 6 0.000000097 -0.000000799 -0.000000755 19 6 0.000000011 -0.000000084 -0.000000297 20 6 -0.000000017 0.000001359 -0.000000052 21 6 0.000000375 -0.000001254 0.000002243 22 6 0.000000060 -0.000001687 -0.000000986 23 6 -0.000000145 0.000000706 -0.000000120 24 6 0.000000036 -0.000000408 -0.000000550 25 6 0.000000404 0.000000166 0.000002445 26 6 0.000000025 -0.000000928 -0.000000678 27 6 -0.000000038 0.000000568 -0.000000109 28 6 0.000000088 -0.000000551 -0.000000483 29 6 -0.000000157 0.000001045 0.000000038 30 6 -0.000000108 0.000000406 -0.000000027 31 6 0.000000162 0.000000873 0.000000124 32 1 0.000000053 -0.000000779 -0.000001247 33 1 0.000000015 -0.000000817 0.000000852 34 1 0.000000103 -0.000001414 0.000000419 35 1 -0.000000099 0.000001149 -0.000001464 36 1 -0.000000062 0.000000916 -0.000001757 37 1 -0.000000010 0.000000378 -0.000002402 38 1 -0.000000040 0.000000939 0.000000901 39 1 -0.000000147 0.000001686 0.000000194 40 1 0.000000044 -0.000000682 -0.000000493 41 1 -0.000000157 0.000002114 0.000000102 42 1 0.000000072 -0.000001616 0.000001755 43 1 0.000000163 -0.000002271 -0.000001019 44 1 -0.000000109 0.000000904 0.000003288 45 1 0.000000127 -0.000001596 -0.000001060 46 1 -0.000000080 0.000000988 0.000000004 47 1 0.000000078 -0.000000890 -0.000000621 48 1 -0.000000119 0.000001715 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000115 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= 6.78D-11 DEPred=-1.37D-11 R=-4.96D+00 Trust test=-4.96D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.41767012D-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= 2.86041042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 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0.00001 0.00001 0.02599 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00001 -0.00001 3.13166 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.463419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716893 2.594898 2 9 0 -3.549035 -0.961817 1.776668 3 9 0 -6.994100 -0.947356 -1.385896 4 8 0 -0.814737 0.224922 -1.275967 5 7 0 -2.101890 2.015405 0.698690 6 7 0 1.550920 -1.060925 0.252297 7 7 0 -1.836186 2.723540 -0.423178 8 7 0 -3.642078 3.569137 0.631611 9 7 0 8.616219 1.014803 -1.665554 10 6 0 -1.510490 -0.227560 -0.142380 11 6 0 -0.881044 -1.589890 0.279231 12 6 0 -1.350820 0.812435 0.994250 13 6 0 -2.997667 -0.432028 -0.467446 14 6 0 -0.814512 -2.562938 -0.902271 15 6 0 0.484308 -1.420844 0.894341 16 6 0 -3.942827 -0.785145 0.493552 17 6 0 -3.470354 -0.263567 -1.768798 18 6 0 2.651572 -0.990986 1.079625 19 6 0 -5.287147 -0.963868 0.218973 20 6 0 -4.810616 -0.433446 -2.097523 21 6 0 -3.185532 2.525990 1.302952 22 6 0 2.407052 -1.309704 2.386693 23 6 0 -5.697933 -0.780526 -1.092166 24 6 0 3.945290 -0.575430 0.504094 25 6 0 -2.786443 3.642800 -0.416286 26 6 0 5.143788 -0.717377 1.213507 27 6 0 3.977986 -0.023362 -0.781855 28 6 0 6.346642 -0.308197 0.660802 29 6 0 5.176083 0.387236 -1.344896 30 6 0 6.366425 0.247998 -0.623232 31 6 0 7.610768 0.672011 -1.200514 32 1 0 -1.537720 -2.008200 1.047590 33 1 0 -0.294322 1.072311 1.085260 34 1 0 -1.710210 0.424354 1.946366 35 1 0 -0.148943 -2.172602 -1.672734 36 1 0 -1.807682 -2.710428 -1.333174 37 1 0 -0.435160 -3.531234 -0.567357 38 1 0 -0.997082 1.175206 -1.371435 39 1 0 -2.754301 0.001130 -2.537052 40 1 0 -5.985215 -1.234203 1.000754 41 1 0 -5.166114 -0.300320 -3.111904 42 1 0 -3.593481 2.113625 2.214424 43 1 0 3.090664 -1.315322 3.222504 44 1 0 -2.856887 4.391245 -1.192055 45 1 0 5.146238 -1.162954 2.202299 46 1 0 3.049876 0.079741 -1.331640 47 1 0 7.271343 -0.422565 1.214897 48 1 0 5.194687 0.816611 -2.340189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443062 0.000000 3 F 8.743285 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066739 3.481395 6.087460 2.960044 0.000000 6 N 2.560455 5.323821 8.701376 3.096019 4.796467 7 N 5.960394 4.621150 6.403622 2.830847 1.353013 8 N 7.148905 4.674330 5.975373 4.776660 2.188781 9 N 9.351761 12.796458 15.735639 9.471992 11.021285 10 C 3.851085 2.894398 5.668722 1.404931 2.467396 11 C 2.836572 3.123294 6.368276 2.390937 3.829433 12 C 3.658215 2.931262 6.372485 2.405503 1.448653 13 C 5.009073 2.370808 4.132867 2.418775 2.855209 14 C 3.924381 4.149447 6.405568 2.812794 5.018131 15 C 1.746809 4.154162 7.832640 3.017665 4.305172 16 C 5.227588 1.353762 3.587325 3.733146 3.357708 17 C 6.243757 3.614426 3.609843 2.744778 3.626969 18 C 2.535818 6.239731 9.955887 4.363777 5.637278 19 C 6.533493 2.333978 2.342982 4.863179 4.387716 20 C 7.389971 4.108542 2.353320 4.132245 4.599225 21 C 5.931055 3.538551 5.813710 4.191229 1.341681 22 C 1.716823 5.997343 10.136340 5.113715 5.851176 23 C 7.488408 3.588989 1.339461 4.989020 4.894479 24 C 3.983695 7.611415 11.107684 5.144613 6.581693 25 C 7.093376 5.156850 6.301909 4.038386 2.088109 26 C 4.710921 8.714475 12.415237 6.526058 7.760992 27 C 4.967475 8.005172 11.027479 4.824520 6.581298 28 C 6.084590 9.979819 13.511953 7.437784 8.762320 29 C 6.286456 9.364389 12.243209 5.993415 7.732793 30 C 6.762838 10.273242 13.435555 7.210803 8.751204 31 C 8.194579 11.665085 14.695540 8.437697 9.987363 32 H 2.779036 2.381566 6.067893 3.302796 4.077918 33 H 3.339762 3.899856 7.421097 2.562088 2.075130 34 H 3.327056 2.309014 6.395706 3.350384 2.059502 35 H 4.385491 4.992494 6.959861 2.519688 5.193944 36 H 4.792722 3.970021 5.478150 3.099273 5.152526 37 H 3.834275 4.668251 7.096909 3.841213 5.928412 38 H 5.211166 4.581472 6.361580 0.972319 2.492379 39 H 6.448605 4.490774 4.494517 2.324290 3.866907 40 H 6.940309 2.571228 2.606957 5.834925 5.072613 41 H 8.342749 5.191402 2.596014 4.751949 5.410423 42 H 5.805439 3.106759 5.822037 4.844735 2.128836 43 H 2.454235 6.804484 11.093927 6.153110 6.665283 44 H 8.042160 6.160167 6.756831 4.640654 3.128827 45 H 4.446123 8.708007 12.661336 7.039727 8.055940 46 H 4.891281 7.368314 10.096501 3.867740 5.865981 47 H 6.788085 10.848361 14.510078 8.485772 9.698848 48 H 7.106959 9.826697 12.352682 6.131544 7.994494 6 7 8 9 10 6 N 0.000000 7 N 5.123566 0.000000 8 N 6.967681 2.255851 0.000000 9 N 7.609550 10.663773 12.730571 0.000000 10 C 3.197265 2.982266 4.422401 10.315705 0.000000 11 C 2.488972 4.473404 5.861999 10.038159 1.558814 12 C 3.532715 2.428374 3.602884 10.317819 1.548874 13 C 4.647923 3.362827 4.199108 11.764827 1.535959 14 C 3.030568 5.405570 6.924612 10.115410 2.552608 15 C 1.295926 4.929145 6.480432 8.866421 2.545180 16 C 5.505953 4.193947 4.366838 12.869778 2.575184 17 C 5.471179 3.661148 4.525602 12.154429 2.547076 18 C 1.378694 6.016318 7.784951 6.865582 4.404416 19 C 6.838837 5.091018 4.839902 14.169339 3.864694 20 C 6.810619 4.649433 4.983404 13.511622 3.841328 21 C 6.033558 2.199838 1.321850 12.262832 3.532249 22 C 2.313115 6.493650 7.967144 7.770315 4.786897 23 C 7.377811 5.257292 5.110530 14.437692 4.329266 24 C 2.456036 6.720751 8.646494 5.390158 5.504950 25 C 6.433098 1.322148 1.354853 11.768081 4.084454 26 C 3.735057 7.952275 9.793072 4.831896 6.808654 27 C 2.834900 6.440397 8.542208 4.834451 5.529376 28 C 4.871593 8.793469 10.714900 3.509023 7.898489 29 C 4.217820 7.448476 9.580764 3.511581 6.821604 30 C 5.066450 8.570365 10.619545 2.595381 7.905894 31 C 6.468036 9.698348 11.763357 1.159612 9.226388 32 H 3.327089 4.964031 5.975621 10.936278 2.141833 33 H 2.940994 2.716484 4.200882 9.325666 2.162366 34 H 3.963697 3.304068 3.917953 10.955808 2.197212 35 H 2.798412 5.327323 7.104896 9.326719 2.824709 36 H 4.063840 5.509711 6.830690 11.074545 2.769648 37 H 3.273954 6.411385 7.882710 10.188227 3.500172 38 H 3.758871 2.000156 4.091344 9.619138 1.934403 39 H 5.238641 3.566919 4.853787 11.448833 2.708102 40 H 7.575193 5.908109 5.357110 15.012299 4.726864 41 H 7.550823 5.240362 5.595470 13.920280 4.710303 42 H 6.355516 3.227543 2.150854 12.858400 3.921036 43 H 3.355244 7.340112 8.712088 7.736560 5.803128 44 H 7.158288 2.101011 2.148987 11.968991 4.924222 45 H 4.091360 8.411433 10.104170 5.634153 7.119306 46 H 2.461066 5.629260 7.798236 5.654203 4.722893 47 H 5.835866 9.773860 11.635147 3.488799 8.888240 48 H 4.850068 7.532893 9.720926 3.493036 7.133025 11 12 13 14 15 11 C 0.000000 12 C 2.550119 0.000000 13 C 2.525522 2.529298 0.000000 14 C 1.532056 3.908652 3.081561 0.000000 15 C 1.507025 2.892268 3.867347 2.493818 0.000000 16 C 3.173021 3.085686 1.393390 3.859433 4.490464 17 C 3.557819 3.644810 1.394750 3.618214 4.906216 18 C 3.671334 4.390759 5.883857 4.291001 2.217237 19 C 4.450761 4.387593 2.448620 4.880438 5.828777 20 C 4.735806 4.804317 2.438019 4.683184 6.161366 21 C 4.826918 2.529374 3.452459 6.031743 5.404830 22 C 3.915544 4.534752 6.174740 4.771411 2.436475 23 C 5.073285 5.078194 2.793415 5.202005 6.525054 24 C 4.936921 5.496836 7.012069 5.346378 3.584049 25 C 5.612070 3.472980 4.080620 6.529615 6.168959 26 C 6.158958 6.675953 8.318072 6.586650 4.723080 27 C 5.214412 5.678846 6.994684 5.425125 4.119269 28 C 7.350359 7.785751 9.412990 7.668714 5.971556 29 C 6.575379 6.946429 8.261435 6.692285 5.504189 30 C 7.531141 7.905107 9.390044 7.716546 6.299790 31 C 8.911606 9.227501 10.690893 9.029905 7.717182 32 H 1.093884 2.827324 2.628897 2.152376 2.111177 33 H 2.842752 1.091791 3.461503 4.175633 2.618881 34 H 2.742997 1.089170 2.866605 4.223851 3.054083 35 H 2.164646 4.179445 3.549302 1.090393 2.748822 36 H 2.171201 4.246904 2.712316 1.092620 3.446458 37 H 2.164334 4.705796 4.022624 1.092554 2.726853 38 H 3.222409 2.419339 2.720797 3.771891 3.750698 39 H 3.737898 3.885623 2.128408 3.606900 4.927987 40 H 5.167172 5.066200 3.424111 5.667734 6.473090 41 H 5.614678 5.714472 3.422377 5.379438 7.016612 42 H 4.981798 2.865563 3.745367 6.269506 5.555490 43 H 4.951032 5.405484 7.173822 5.815558 3.496365 44 H 6.468586 4.456012 4.879430 7.253684 7.021184 45 H 6.341025 6.897341 8.601453 6.865046 4.848799 46 H 4.564505 5.031176 6.130377 4.701234 3.713339 47 H 8.288518 8.712956 10.405909 8.628131 6.867544 48 H 7.040391 7.345894 8.495936 7.042686 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623590 6.791217 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390403 8.129537 2.423753 0.000000 21 C 3.491738 4.159134 6.818415 4.215554 4.791908 22 C 6.646812 7.273680 1.367406 8.001207 8.542292 23 C 2.365359 2.384783 8.629902 1.386162 1.385113 24 C 7.890911 7.762414 1.475678 9.245002 9.135341 25 C 4.666018 4.190075 7.299433 5.280006 4.851765 26 C 9.115344 9.127077 2.510762 10.481138 10.494461 27 C 8.058924 7.517282 2.482091 9.366370 8.895993 28 C 10.301874 10.113276 3.780893 11.660624 11.493844 29 C 9.375974 8.681251 3.761775 10.665381 10.048589 30 C 10.420905 9.916463 4.270238 11.746644 11.294430 31 C 11.767698 11.135058 5.705981 13.078503 12.502698 32 H 2.754517 3.835474 4.311139 3.979377 4.804522 33 H 4.136647 4.474080 3.596598 5.461206 5.726633 34 H 2.925429 4.168187 4.666858 4.207793 5.167337 35 H 4.583817 3.832155 4.100559 5.607203 4.993626 36 H 3.406242 2.990213 5.353787 4.191218 3.845320 37 H 4.579330 4.618821 4.323578 5.545400 5.575152 38 H 3.999820 2.888778 4.900282 5.050711 4.202143 39 H 3.348937 1.083056 6.579370 3.865514 2.147202 40 H 2.151803 3.864851 8.640571 1.082387 3.408843 41 H 3.838072 2.163536 8.897312 3.398482 1.083084 42 H 3.389146 4.640287 7.065909 4.039962 5.153822 43 H 7.562953 8.310611 2.211318 8.906876 9.566119 44 H 5.551175 4.730354 8.029450 6.047677 5.283425 45 H 9.256007 9.530172 2.741045 10.622087 10.870124 46 H 7.278547 6.543880 2.668202 8.543973 7.914372 47 H 11.243193 11.149519 4.656574 12.609541 12.527808 48 H 9.699993 8.750783 4.629251 10.935641 10.086011 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793934 8.835909 0.000000 24 C 7.817007 2.539589 9.776598 0.000000 25 C 2.088616 7.704309 5.338484 7.997299 0.000000 26 C 8.938960 3.035942 11.084361 1.399933 9.195430 27 C 7.884264 3.763271 9.710459 1.399827 7.702719 28 C 9.965305 4.416116 12.180631 2.421252 10.009182 29 C 9.027845 4.946908 10.939460 2.420815 8.652331 30 C 10.006963 5.211786 12.117199 2.794780 9.764348 31 C 11.236756 6.623738 13.388172 4.230548 10.841706 32 H 4.831084 4.224017 4.836643 5.693120 5.969594 33 H 3.243404 3.829510 6.113363 4.585533 3.882360 34 H 2.647155 4.489175 5.156196 5.921519 4.135069 35 H 6.336587 4.874080 5.750324 4.904313 6.507992 36 H 6.022267 5.793396 4.349329 6.405502 6.493240 37 H 6.910323 4.662593 5.961426 5.391950 7.551034 38 H 3.710293 5.646808 5.099106 5.568607 3.194235 39 H 4.615897 7.252663 3.371002 7.380075 4.214314 40 H 4.697723 8.506273 2.160709 9.964717 6.002109 41 H 5.603721 9.413091 2.143075 9.806570 5.336421 42 H 1.080393 6.910518 4.872204 8.184701 3.148067 43 H 7.604669 1.079786 9.805194 2.944075 8.506712 44 H 3.132450 8.545017 5.901588 8.591531 1.080254 45 H 9.156175 2.749305 11.340009 2.161333 9.637411 46 H 7.197605 4.021167 8.793269 2.144979 6.898977 47 H 10.864988 5.081480 13.177739 3.404590 10.970278 48 H 9.296371 5.885196 11.079602 3.404221 8.682578 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807078 6.140804 8.074823 7.519126 8.387943 33 H 5.726472 4.789492 6.796202 6.024975 6.925604 34 H 6.986982 6.324493 8.191591 7.632484 8.477379 35 H 6.201699 4.737557 7.149407 5.917445 7.029280 36 H 7.666863 6.402987 8.731532 7.639937 8.721945 37 H 6.497225 5.641546 7.608494 6.888035 7.781213 38 H 6.926333 5.151260 7.762780 6.223309 7.459274 39 H 8.772842 6.957370 9.651378 8.028780 9.322622 40 H 11.143029 10.193587 12.371247 11.519797 12.545806 41 H 11.188262 9.440360 12.115152 10.514566 11.810741 42 H 9.238847 8.418523 10.348189 9.620522 10.522956 43 H 2.934098 4.300162 4.263568 5.301775 5.288125 44 H 9.792628 8.146933 10.498704 8.976863 10.127169 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238656 3.322199 0.000000 34 H 9.840976 2.599013 1.779351 0.000000 35 H 8.278161 3.058741 4.261118 4.720129 0.000000 36 H 10.008282 2.496807 4.737953 4.537813 1.776506 37 H 9.099732 2.478573 4.893220 4.857080 1.774729 38 H 8.624240 4.034606 2.557305 3.475649 3.466690 39 H 10.472396 4.285690 4.507778 4.622800 3.501434 40 H 13.904316 4.514585 6.141124 4.681951 6.487696 41 H 12.955600 5.777845 6.575307 6.168835 5.545146 42 H 11.801494 4.751537 3.639203 2.544053 6.733987 43 H 6.629021 5.160646 4.661195 5.263401 5.932398 44 H 11.108762 6.907178 4.771606 5.186596 7.116748 45 H 4.584773 6.835429 5.986976 7.042438 6.638842 46 H 4.601056 5.573713 4.243850 5.789862 3.927065 47 H 2.673484 8.952196 7.713024 9.051000 8.152404 48 H 2.675298 8.048721 6.475206 8.136707 6.159161 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969470 4.807586 0.000000 39 H 3.114154 4.662157 2.413490 0.000000 40 H 5.007818 6.207933 6.026110 4.947820 0.000000 41 H 4.500174 6.268609 4.752603 2.497633 4.296163 42 H 6.248682 7.041146 4.525518 5.267199 4.289678 43 H 6.833325 5.630697 6.634507 8.310785 9.344214 44 H 7.180147 8.307869 3.719403 4.592674 6.800037 45 H 7.953066 6.665714 7.481909 9.286283 11.196341 46 H 5.601868 5.076293 4.192792 5.928547 9.423343 47 H 9.703385 8.498849 8.809588 10.713084 13.283107 48 H 7.904888 7.330884 6.277346 7.993132 11.847275 41 42 43 44 45 41 H 0.000000 42 H 6.055582 0.000000 43 H 10.456067 7.579690 0.000000 44 H 5.570380 4.163439 9.350220 0.000000 45 H 11.633121 9.333746 2.299874 10.316045 0.000000 46 H 8.415241 7.800350 4.763202 7.314261 4.292755 47 H 13.169149 11.201594 4.722878 11.469404 2.457480 48 H 10.449367 9.982918 6.317880 8.883922 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832984 0.0629035 0.0598305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6414140125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992430549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 0.000006 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000098 -0.000001761 -0.000001286 2 9 0.000000118 -0.000001326 -0.000000565 3 9 -0.000000174 0.000000933 -0.000000235 4 8 -0.000000191 0.000000667 -0.000000031 5 7 0.000000214 -0.000000329 0.000002059 6 7 0.000000143 -0.000000076 -0.000000742 7 7 -0.000000123 0.000000104 0.000002013 8 7 -0.000000003 -0.000000207 0.000002653 9 7 -0.000000095 0.000001147 0.000000404 10 6 0.000000027 0.000000059 0.000000235 11 6 -0.000000004 -0.000000160 -0.000001181 12 6 -0.000000037 -0.000000730 0.000000725 13 6 0.000000098 0.000000200 -0.000000220 14 6 -0.000000066 0.000000572 -0.000001689 15 6 0.000000036 -0.000000858 -0.000000703 16 6 0.000000009 -0.000000456 -0.000000066 17 6 0.000000017 0.000001242 0.000000073 18 6 -0.000000011 -0.000000829 -0.000000796 19 6 0.000000036 -0.000000260 -0.000000408 20 6 -0.000000262 0.000001543 0.000000000 21 6 0.000000124 -0.000001117 0.000001609 22 6 0.000000202 -0.000001643 -0.000000997 23 6 0.000000143 0.000000777 -0.000000146 24 6 0.000000046 -0.000000312 -0.000000497 25 6 -0.000000229 0.000000356 0.000003007 26 6 0.000000099 -0.000000859 -0.000000790 27 6 -0.000000062 0.000000580 -0.000000132 28 6 -0.000000054 -0.000000471 -0.000000402 29 6 -0.000000039 0.000000933 0.000000077 30 6 -0.000000097 0.000000431 -0.000000048 31 6 -0.000000012 0.000000875 0.000000074 32 1 0.000000033 -0.000000742 -0.000001283 33 1 0.000000067 -0.000000814 0.000000795 34 1 0.000000151 -0.000001298 0.000000513 35 1 -0.000000058 0.000001188 -0.000001452 36 1 -0.000000084 0.000000920 -0.000001764 37 1 -0.000000028 0.000000384 -0.000002397 38 1 -0.000000089 0.000000949 0.000000978 39 1 -0.000000083 0.000001888 0.000000209 40 1 0.000000075 -0.000000780 -0.000000511 41 1 -0.000000145 0.000002217 0.000000125 42 1 0.000000101 -0.000001531 0.000001751 43 1 0.000000160 -0.000002304 -0.000001016 44 1 -0.000000084 0.000000777 0.000003333 45 1 0.000000119 -0.000001554 -0.000000981 46 1 -0.000000050 0.000000912 -0.000000062 47 1 0.000000080 -0.000000858 -0.000000591 48 1 -0.000000121 0.000001622 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000083 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= 1.00D-11 DEPred=-7.46D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.57963107D-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= 2.86041090D-03 Quartic linear search produced a step of -0.61393. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49793 0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63312 -0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A20 1.87557 -0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A45 2.00316 0.00000 -0.00000 0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 0.00000 -0.00000 2.20832 A48 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 -0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 -0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 0.00000 -0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00584 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83086 -0.00000 0.00001 0.00001 0.00001 -2.83084 D6 -0.74550 0.00000 0.00001 0.00001 0.00002 -0.74549 D7 1.36991 0.00000 0.00001 0.00001 0.00001 1.36992 D8 3.03581 0.00000 -0.00000 0.00000 -0.00000 3.03581 D9 0.01143 0.00000 0.00000 0.00000 0.00000 0.01144 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0.00079 D82 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 -0.00000 0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 -0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93237 -0.00000 -0.00001 0.00000 -0.00001 -2.93238 D90 0.21104 -0.00000 -0.00002 0.00000 -0.00001 0.21103 D91 0.22474 -0.00000 -0.00002 0.00000 -0.00001 0.22473 D92 -2.91503 -0.00000 -0.00002 0.00000 -0.00002 -2.91505 D93 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D95 -0.00189 0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 0.00000 -0.00000 0.02598 D103 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 -0.00000 0.00000 -0.00000 -3.11742 D105 3.13166 0.00000 0.00000 -0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 -0.00000 0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13862 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.121964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716883 2.594891 2 9 0 -3.549010 -0.961878 1.776667 3 9 0 -6.994116 -0.947352 -1.385852 4 8 0 -0.814752 0.224920 -1.275982 5 7 0 -2.101892 2.015406 0.698678 6 7 0 1.550925 -1.060919 0.252292 7 7 0 -1.836186 2.723539 -0.423191 8 7 0 -3.642082 3.569136 0.631590 9 7 0 8.616238 1.014779 -1.665539 10 6 0 -1.510495 -0.227563 -0.142388 11 6 0 -0.881039 -1.589890 0.279216 12 6 0 -1.350824 0.812435 0.994240 13 6 0 -2.997673 -0.432035 -0.467442 14 6 0 -0.814498 -2.562928 -0.902294 15 6 0 0.484310 -1.420840 0.894332 16 6 0 -3.942819 -0.785179 0.493560 17 6 0 -3.470378 -0.263539 -1.768783 18 6 0 2.651573 -0.990977 1.079625 19 6 0 -5.287142 -0.963900 0.218993 20 6 0 -4.810645 -0.433413 -2.097494 21 6 0 -3.185538 2.525990 1.302933 22 6 0 2.407047 -1.309693 2.386693 23 6 0 -5.697946 -0.780525 -1.092135 24 6 0 3.945294 -0.575426 0.504099 25 6 0 -2.786443 3.642799 -0.416304 26 6 0 5.143787 -0.717360 1.213522 27 6 0 3.977999 -0.023377 -0.781859 28 6 0 6.346644 -0.308186 0.660820 29 6 0 5.176100 0.387214 -1.344897 30 6 0 6.366437 0.247988 -0.623222 31 6 0 7.610784 0.671994 -1.200501 32 1 0 -1.537713 -2.008213 1.047570 33 1 0 -0.294326 1.072310 1.085251 34 1 0 -1.710215 0.424356 1.946356 35 1 0 -0.148918 -2.172588 -1.672746 36 1 0 -1.807664 -2.710409 -1.333210 37 1 0 -0.435155 -3.531229 -0.567383 38 1 0 -0.997090 1.175206 -1.371444 39 1 0 -2.754336 0.001181 -2.537039 40 1 0 -5.985199 -1.234259 1.000776 41 1 0 -5.166157 -0.300260 -3.111867 42 1 0 -3.593490 2.113628 2.214406 43 1 0 3.090655 -1.315310 3.222507 44 1 0 -2.856886 4.391243 -1.192074 45 1 0 5.146230 -1.162922 2.202321 46 1 0 3.049894 0.079716 -1.331653 47 1 0 7.271341 -0.422545 1.214925 48 1 0 5.194710 0.816574 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443019 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605407 4.266535 6.290535 0.000000 5 N 5.066731 3.481440 6.087450 2.960043 0.000000 6 N 2.560455 5.323802 8.701387 3.096035 4.796468 7 N 5.960386 4.621195 6.403624 2.830843 1.353013 8 N 7.148899 4.674393 5.975354 4.776652 2.188781 9 N 9.351762 12.796454 15.735672 9.472023 11.021302 10 C 3.851080 2.894397 5.668722 1.404932 2.467398 11 C 2.836571 3.123272 6.368282 2.390935 3.829437 12 C 3.658208 2.931280 6.372474 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418774 2.855210 14 C 3.924387 4.149427 6.405591 2.812781 5.018130 15 C 1.746808 4.154135 7.832643 3.017673 4.305172 16 C 5.227562 1.353762 3.587325 3.733146 3.357731 17 C 6.243757 3.614426 3.609843 2.744775 3.626942 18 C 2.535818 6.239707 9.955893 4.363794 5.637277 19 C 6.533468 2.333978 2.342982 4.863179 4.387730 20 C 7.389969 4.108542 2.353320 4.132244 4.599199 21 C 5.931050 3.538609 5.813685 4.191223 1.341681 22 C 1.716823 5.997310 10.136334 5.113728 5.851172 23 C 7.488394 3.588989 1.339461 4.989018 4.894471 24 C 3.983694 7.611397 11.107697 5.144636 6.581697 25 C 7.093369 5.156906 6.301906 4.038380 2.088110 26 C 4.710920 8.714450 12.415246 6.526080 7.760988 27 C 4.967476 8.005168 11.027505 4.824550 6.581315 28 C 6.084589 9.979799 13.511968 7.437809 8.762321 29 C 6.286457 9.364388 12.243240 5.993447 7.732812 30 C 6.762838 10.273233 13.435580 7.210832 8.751216 31 C 8.194579 11.665079 14.695569 8.437727 9.987378 32 H 2.779035 2.381537 6.067892 3.302794 4.077932 33 H 3.339752 3.899865 7.421090 2.562096 2.075130 34 H 3.327051 2.309027 6.395686 3.350386 2.059502 35 H 4.385489 4.992483 6.959903 2.519683 5.193944 36 H 4.792730 3.970010 5.478178 3.099242 5.152520 37 H 3.834290 4.668215 7.096921 3.841206 5.928413 38 H 5.211162 4.581487 6.361586 0.972319 2.492374 39 H 6.448616 4.490774 4.494517 2.324286 3.866866 40 H 6.940276 2.571228 2.606957 5.834925 5.072638 41 H 8.342753 5.191402 2.596015 4.751947 5.410386 42 H 5.805437 3.106820 5.822002 4.844730 2.128836 43 H 2.454235 6.804449 11.093916 6.153123 6.665278 44 H 8.042152 6.160224 6.756835 4.640646 3.128827 45 H 4.446121 8.707974 12.661338 7.039745 8.055929 46 H 4.891283 7.368317 10.096531 3.867774 5.866007 47 H 6.788083 10.848338 14.510091 8.485796 9.698846 48 H 7.106960 9.826703 12.352720 6.131578 7.994521 6 7 8 9 10 6 N 0.000000 7 N 5.123565 0.000000 8 N 6.967683 2.255850 0.000000 9 N 7.609550 10.663792 12.730592 0.000000 10 C 3.197272 2.982268 4.422401 10.315722 0.000000 11 C 2.488972 4.473404 5.862002 10.038160 1.558814 12 C 3.532717 2.428375 3.602885 10.317834 1.548875 13 C 4.647931 3.362834 4.199107 11.764848 1.535959 14 C 3.030565 5.405563 6.924611 10.115400 2.552606 15 C 1.295926 4.929142 6.480432 8.866422 2.545181 16 C 5.505948 4.193976 4.366869 12.869789 2.575183 17 C 5.471201 3.661125 4.525557 12.154467 2.547076 18 C 1.378694 6.016316 7.784951 6.865582 4.404421 19 C 6.838836 5.091042 4.839925 14.169355 3.864693 20 C 6.810641 4.649413 4.983356 13.511663 3.841328 21 C 6.033560 2.199837 1.321850 12.262851 3.532248 22 C 2.313114 6.493645 7.967140 7.770316 4.786898 23 C 7.377821 5.257294 5.110514 14.437721 4.329265 24 C 2.456036 6.720754 8.646498 5.390158 5.504960 25 C 6.433098 1.322148 1.354853 11.768102 4.084455 26 C 3.735058 7.952272 9.793068 4.831896 6.808661 27 C 2.834899 6.440414 8.542226 4.834451 5.529392 28 C 4.871593 8.793471 10.714902 3.509023 7.898498 29 C 4.217819 7.448497 9.580786 3.511581 6.821622 30 C 5.066450 8.570378 10.619558 2.595381 7.905909 31 C 6.468036 9.698365 11.763375 1.159612 9.226404 32 H 3.327088 4.964041 5.975636 10.936277 2.141835 33 H 2.940992 2.716485 4.200884 9.325680 2.162368 34 H 3.963701 3.304068 3.917953 10.955822 2.197211 35 H 2.798401 5.327318 7.104896 9.326700 2.824714 36 H 4.063835 5.509695 6.830682 11.074530 2.769637 37 H 3.273959 6.411381 7.882709 10.188221 3.500170 38 H 3.758877 2.000150 4.091336 9.619164 1.934405 39 H 5.238673 3.566873 4.853720 11.448880 2.708102 40 H 7.575185 5.908143 5.357154 15.012307 4.726864 41 H 7.550851 5.240328 5.595399 13.920331 4.710303 42 H 6.355521 3.227542 2.150854 12.858418 3.921036 43 H 3.355244 7.340107 8.712085 7.736561 5.803128 44 H 7.158286 2.101011 2.148986 11.969012 4.924223 45 H 4.091362 8.411422 10.104158 5.634153 7.119308 46 H 2.461065 5.629287 7.798263 5.654204 4.722913 47 H 5.835867 9.773858 11.635145 3.488799 8.888248 48 H 4.850067 7.532923 9.720958 3.493036 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081567 0.000000 15 C 1.507025 2.892268 3.867347 2.493818 0.000000 16 C 3.173011 3.085691 1.393390 3.859429 4.490452 17 C 3.557834 3.644794 1.394750 3.618244 4.906229 18 C 3.671335 4.390759 5.883861 4.290999 2.217238 19 C 4.450756 4.387593 2.448620 4.880442 5.828768 20 C 4.735819 4.804301 2.438019 4.683217 6.161378 21 C 4.826922 2.529375 3.452453 6.031744 5.404832 22 C 3.915543 4.534749 6.174737 4.771413 2.436475 23 C 5.073290 5.078184 2.793414 5.202026 6.525056 24 C 4.936922 5.496841 7.012078 5.346374 3.584050 25 C 5.612071 3.472981 4.080625 6.529609 6.168957 26 C 6.158958 6.675952 8.318078 6.586650 4.723081 27 C 5.214413 5.678861 6.994703 5.425113 4.119269 28 C 7.350360 7.785754 9.413000 7.668711 5.971556 29 C 6.575380 6.946446 8.261457 6.692272 5.504189 30 C 7.531142 7.905118 9.390061 7.716537 6.299791 31 C 8.911607 9.227515 10.690913 9.029896 7.717183 32 H 1.093884 2.827336 2.628894 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175627 2.618877 34 H 2.743005 1.089171 2.866596 4.223858 3.054086 35 H 2.164646 4.179444 3.549322 1.090393 2.748817 36 H 2.171201 4.246899 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726861 38 H 3.222406 2.419336 2.720804 3.771881 3.750699 39 H 3.737919 3.885603 2.128408 3.606941 4.928010 40 H 5.167162 5.066205 3.424111 5.667732 6.473074 41 H 5.614697 5.714452 3.422377 5.379481 7.016630 42 H 4.981806 2.865565 3.745358 6.269513 5.555494 43 H 4.951031 5.405480 7.173817 5.815561 3.496365 44 H 6.468586 4.456013 4.879438 7.253676 7.021181 45 H 6.341026 6.897334 8.601453 6.865051 4.848800 46 H 4.564506 5.031200 6.130401 4.701216 3.713340 47 H 8.288519 8.712956 10.405917 8.628131 6.867544 48 H 7.040392 7.345917 8.495963 7.042668 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791235 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129554 2.423753 0.000000 21 C 3.491761 4.159092 6.818415 4.215566 4.791862 22 C 6.646794 7.273688 1.367406 8.001190 8.542299 23 C 2.365359 2.384782 8.629907 1.386162 1.385113 24 C 7.890908 7.762438 1.475678 9.245002 9.135366 25 C 4.666052 4.190041 7.299432 5.280035 4.851731 26 C 9.115336 9.127099 2.510762 10.481133 10.494482 27 C 8.058933 7.517315 2.482092 9.366383 8.896026 28 C 10.301871 10.113302 3.780893 11.660623 11.493871 29 C 9.375986 8.681287 3.761775 10.665397 10.048627 30 C 10.420911 9.916496 4.270238 11.746654 11.294465 31 C 11.767707 11.135094 5.705981 13.078517 12.502736 32 H 2.754501 3.835482 4.311138 3.979365 4.804530 33 H 4.136649 4.474071 3.596596 5.461205 5.726622 34 H 2.925424 4.168168 4.666861 4.207783 5.167315 35 H 4.583827 3.832204 4.100549 5.607222 4.993679 36 H 3.406242 2.990237 5.353784 4.191228 3.845352 37 H 4.579313 4.618846 4.323587 5.545389 5.575179 38 H 3.999833 2.888774 4.900289 5.050723 4.202142 39 H 3.348938 1.083057 6.579399 3.865514 2.147202 40 H 2.151803 3.864851 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897336 3.398482 1.083084 42 H 3.389163 4.640245 7.065912 4.039964 5.153772 43 H 7.562933 8.310617 2.211319 8.906855 9.566122 44 H 5.551212 4.730324 8.029447 6.047711 5.283395 45 H 9.255991 9.530189 2.741045 10.622074 10.870140 46 H 7.278563 6.543917 2.668202 8.543992 7.914409 47 H 11.243187 11.149543 4.656574 12.609537 12.527833 48 H 9.700012 8.750824 4.629251 10.935665 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793911 8.835903 0.000000 24 C 7.817012 2.539589 9.776610 0.000000 25 C 2.088616 7.704304 5.338482 7.997302 0.000000 26 C 8.938958 3.035940 11.084369 1.399933 9.195426 27 C 7.884282 3.763272 9.710483 1.399827 7.702737 28 C 9.965307 4.416115 12.180645 2.421252 10.009184 29 C 9.027866 4.946909 10.939488 2.420815 8.652353 30 C 10.006977 5.211786 12.117222 2.794780 9.764362 31 C 11.236772 6.623739 13.388199 4.230548 10.841724 32 H 4.831101 4.224016 4.836642 5.693118 5.969606 33 H 3.243406 3.829504 6.113356 4.585536 3.882362 34 H 2.647156 4.489173 5.156177 5.921525 4.135070 35 H 6.336589 4.874073 5.750362 4.904299 6.507988 36 H 6.022264 5.793399 4.349353 6.405496 6.493226 37 H 6.910325 4.662606 5.961436 5.391954 7.551031 38 H 3.710285 5.646810 5.099112 5.568620 3.194228 39 H 4.615840 7.252682 3.371002 7.380111 4.214253 40 H 4.697752 8.506248 2.160709 9.964709 6.002154 41 H 5.603659 9.413104 2.143075 9.806602 5.336366 42 H 1.080393 6.910518 4.872173 8.184707 3.148067 43 H 7.604666 1.079786 9.805185 2.944075 8.506708 44 H 3.132450 8.545012 5.901593 8.591533 1.080254 45 H 9.156164 2.749302 11.340011 2.161333 9.637399 46 H 7.197632 4.021169 8.793298 2.144979 6.899003 47 H 10.864986 5.081478 13.177750 3.404590 10.970275 48 H 9.296400 5.885198 11.079637 3.404221 8.682610 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140803 8.074821 7.519126 8.387941 33 H 5.726468 4.789508 6.796204 6.024993 6.925615 34 H 6.986981 6.324508 8.191593 7.632501 8.477390 35 H 6.201690 4.737535 7.149395 5.917423 7.029263 36 H 7.666861 6.402970 8.731527 7.639919 8.721933 37 H 6.497236 5.641538 7.608500 6.888026 7.781211 38 H 6.926343 5.151284 7.762795 6.223337 7.459296 39 H 8.772876 6.957413 9.651417 8.028826 9.322666 40 H 11.143014 10.193593 12.371238 11.519807 12.545809 41 H 11.188293 9.440402 12.115189 10.514613 11.810785 42 H 9.238846 8.418542 10.348192 9.620543 10.522969 43 H 2.934095 4.300165 4.263567 5.301778 5.288126 44 H 9.792624 8.146950 10.498705 8.976885 10.127182 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238670 3.322206 0.000000 34 H 9.840989 2.599031 1.779351 0.000000 35 H 8.278143 3.058739 4.261109 4.720134 0.000000 36 H 10.008268 2.496811 4.737943 4.537818 1.776506 37 H 9.099728 2.478565 4.893220 4.857089 1.774729 38 H 8.624265 4.034607 2.557307 3.475646 3.466685 39 H 10.472442 4.285704 4.507766 4.622780 3.501497 40 H 13.904322 4.514568 6.141126 4.681945 6.487708 41 H 12.955648 5.777856 6.575293 6.168809 5.545211 42 H 11.801511 4.751558 3.639206 2.544055 6.733994 43 H 6.629023 5.160645 4.661189 5.263398 5.932391 44 H 11.108780 6.907189 4.771608 5.186596 7.116742 45 H 4.584772 6.835427 5.986965 7.042430 6.638838 46 H 4.601056 5.573713 4.243874 5.789884 3.927037 47 H 2.673485 8.952194 7.713022 9.050999 8.152395 48 H 2.675298 8.048720 6.475230 8.136729 6.159135 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969445 4.807579 0.000000 39 H 3.114180 4.662196 2.413474 0.000000 40 H 5.007824 6.207913 6.026124 4.947820 0.000000 41 H 4.500213 6.268647 4.752597 2.497633 4.296163 42 H 6.248687 7.041154 4.525511 5.267148 4.289699 43 H 6.833329 5.630710 6.634510 8.310803 9.344184 44 H 7.180128 8.307863 3.719396 4.592612 6.800089 45 H 7.953071 6.665733 7.481913 9.286314 11.196317 46 H 5.601845 5.076278 4.192822 5.928592 9.423357 47 H 9.703383 8.498859 8.809601 10.713121 13.283094 48 H 7.904864 7.330869 6.277380 7.993181 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055519 0.000000 43 H 10.456077 7.579689 0.000000 44 H 5.570326 4.163439 9.350215 0.000000 45 H 11.633147 9.333736 2.299868 10.316032 0.000000 46 H 8.415285 7.800377 4.763206 7.314286 4.292755 47 H 13.169184 11.201593 4.722875 11.469401 2.457479 48 H 10.449419 9.982946 6.317883 8.883954 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409462708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987753422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000004 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1514 411. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2597 192. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000231 -0.000001955 -0.000001160 2 9 0.000000167 -0.000001326 -0.000000382 3 9 0.000000045 0.000000950 -0.000000209 4 8 0.000000047 0.000001150 0.000000394 5 7 0.000000059 -0.000000642 0.000001275 6 7 0.000000005 -0.000000275 -0.000000892 7 7 0.000000158 0.000000341 0.000002105 8 7 -0.000000051 -0.000000447 0.000002886 9 7 0.000000058 0.000001209 0.000000306 10 6 -0.000000016 0.000000134 -0.000000160 11 6 -0.000000022 -0.000000326 -0.000001002 12 6 0.000000008 -0.000000776 0.000000830 13 6 -0.000000036 0.000000478 -0.000000034 14 6 -0.000000052 0.000000533 -0.000001726 15 6 -0.000000056 -0.000000675 -0.000000926 16 6 -0.000000061 -0.000000192 -0.000000391 17 6 -0.000000162 0.000000996 -0.000000084 18 6 0.000000154 -0.000000847 -0.000000621 19 6 0.000000080 -0.000000198 -0.000000262 20 6 0.000000031 0.000001479 0.000000011 21 6 -0.000000033 -0.000000693 0.000002196 22 6 0.000000043 -0.000001535 -0.000000986 23 6 -0.000000260 0.000000711 -0.000000264 24 6 0.000000009 -0.000000362 -0.000000514 25 6 -0.000000069 0.000000035 0.000002729 26 6 0.000000129 -0.000000938 -0.000000643 27 6 -0.000000006 0.000000676 -0.000000288 28 6 0.000000131 -0.000000430 -0.000000514 29 6 -0.000000052 0.000000961 0.000000072 30 6 0.000000090 0.000000453 -0.000000105 31 6 -0.000000450 0.000000750 0.000000307 32 1 0.000000051 -0.000000606 -0.000001241 33 1 0.000000037 -0.000000735 0.000000800 34 1 0.000000162 -0.000001450 0.000000490 35 1 -0.000000119 0.000001176 -0.000001477 36 1 -0.000000029 0.000000889 -0.000001717 37 1 0.000000001 0.000000403 -0.000002383 38 1 -0.000000100 0.000000868 0.000000964 39 1 -0.000000163 0.000001750 0.000000237 40 1 0.000000021 -0.000000717 -0.000000476 41 1 -0.000000166 0.000002141 0.000000107 42 1 0.000000126 -0.000001623 0.000001720 43 1 0.000000167 -0.000002265 -0.000001028 44 1 -0.000000072 0.000000776 0.000003328 45 1 0.000000111 -0.000001557 -0.000001046 46 1 -0.000000035 0.000000938 -0.000000012 47 1 0.000000026 -0.000000873 -0.000000602 48 1 -0.000000139 0.000001645 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000063 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= -4.73D-11 DEPred=-3.12D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.47793081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041050D-03 Quartic linear search produced a step of -0.16273. Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 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 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.081575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716876 2.594890 2 9 0 -3.549010 -0.961863 1.776668 3 9 0 -6.994115 -0.947357 -1.385852 4 8 0 -0.814752 0.224926 -1.275984 5 7 0 -2.101896 2.015407 0.698681 6 7 0 1.550926 -1.060918 0.252290 7 7 0 -1.836198 2.723540 -0.423190 8 7 0 -3.642094 3.569129 0.631600 9 7 0 8.616246 1.014767 -1.665535 10 6 0 -1.510494 -0.227558 -0.142390 11 6 0 -0.881039 -1.589886 0.279213 12 6 0 -1.350822 0.812438 0.994238 13 6 0 -2.997673 -0.432031 -0.467444 14 6 0 -0.814497 -2.562924 -0.902296 15 6 0 0.484311 -1.420836 0.894330 16 6 0 -3.942819 -0.785170 0.493560 17 6 0 -3.470377 -0.263545 -1.768786 18 6 0 2.651574 -0.990975 1.079624 19 6 0 -5.287141 -0.963894 0.218994 20 6 0 -4.810643 -0.433422 -2.097497 21 6 0 -3.185541 2.525986 1.302942 22 6 0 2.407046 -1.309686 2.386692 23 6 0 -5.697945 -0.780528 -1.092136 24 6 0 3.945296 -0.575426 0.504098 25 6 0 -2.786460 3.642795 -0.416299 26 6 0 5.143789 -0.717365 1.213521 27 6 0 3.978003 -0.023374 -0.781858 28 6 0 6.346647 -0.308194 0.660820 29 6 0 5.176105 0.387214 -1.344895 30 6 0 6.366441 0.247983 -0.623221 31 6 0 7.610789 0.671985 -1.200499 32 1 0 -1.537713 -2.008208 1.047567 33 1 0 -0.294324 1.072317 1.085245 34 1 0 -1.710207 0.424357 1.946356 35 1 0 -0.148914 -2.172588 -1.672746 36 1 0 -1.807662 -2.710402 -1.333215 37 1 0 -0.435159 -3.531227 -0.567384 38 1 0 -0.997093 1.175212 -1.371445 39 1 0 -2.754334 0.001171 -2.537044 40 1 0 -5.985198 -1.234249 1.000778 41 1 0 -5.166154 -0.300276 -3.111871 42 1 0 -3.593486 2.113622 2.214417 43 1 0 3.090653 -1.315301 3.222507 44 1 0 -2.856911 4.391237 -1.192069 45 1 0 5.146231 -1.162929 2.202319 46 1 0 3.049897 0.079723 -1.331652 47 1 0 7.271343 -0.422557 1.214924 48 1 0 5.194716 0.816576 -2.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443019 0.000000 3 F 8.743267 4.676590 0.000000 4 O 4.605407 4.266534 6.290536 0.000000 5 N 5.066727 3.481426 6.087451 2.960044 0.000000 6 N 2.560455 5.323804 8.701387 3.096038 4.796472 7 N 5.960386 4.621179 6.403618 2.830844 1.353013 8 N 7.148893 4.674370 5.975350 4.776654 2.188781 9 N 9.351761 12.796455 15.735676 9.472029 11.021314 10 C 3.851079 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123276 6.368280 2.390936 3.829436 12 C 3.658204 2.931275 6.372477 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855208 14 C 3.924388 4.149434 6.405588 2.812784 5.018131 15 C 1.746808 4.154137 7.832641 3.017675 4.305172 16 C 5.227561 1.353762 3.587325 3.733146 3.357723 17 C 6.243754 3.614425 3.609843 2.744777 3.626949 18 C 2.535818 6.239708 9.955892 4.363796 5.637279 19 C 6.533466 2.333978 2.342982 4.863179 4.387724 20 C 7.389965 4.108542 2.353320 4.132245 4.599205 21 C 5.931041 3.538589 5.813688 4.191225 1.341681 22 C 1.716823 5.997309 10.136331 5.113728 5.851169 23 C 7.488391 3.588989 1.339461 4.989019 4.894471 24 C 3.983695 7.611398 11.107697 5.144639 6.581702 25 C 7.093366 5.156884 6.301896 4.038380 2.088110 26 C 4.710919 8.714451 12.415246 6.526083 7.760995 27 C 4.967476 8.005169 11.027507 4.824553 6.581321 28 C 6.084589 9.979800 13.511969 7.437813 8.762330 29 C 6.286457 9.364390 12.243243 5.993451 7.732820 30 C 6.762838 10.273235 13.435583 7.210837 8.751225 31 C 8.194579 11.665080 14.695572 8.437732 9.987388 32 H 2.779035 2.381542 6.067887 3.302794 4.077928 33 H 3.339754 3.899863 7.421092 2.562092 2.075130 34 H 3.327041 2.309025 6.395693 3.350386 2.059502 35 H 4.385487 4.992490 6.959905 2.519689 5.193949 36 H 4.792732 3.970019 5.478174 3.099242 5.152518 37 H 3.834292 4.668220 7.096913 3.841210 5.928413 38 H 5.211162 4.581482 6.361586 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324288 3.866877 40 H 6.940275 2.571228 2.606957 5.834925 5.072629 41 H 8.342748 5.191402 2.596015 4.751949 5.410395 42 H 5.805424 3.106801 5.822011 4.844732 2.128836 43 H 2.454235 6.804447 11.093913 6.153123 6.665274 44 H 8.042151 6.160201 6.756819 4.640647 3.128827 45 H 4.446120 8.707974 12.661336 7.039748 8.055934 46 H 4.891284 7.368319 10.096535 3.867777 5.866012 47 H 6.788083 10.848338 14.510091 8.485800 9.698855 48 H 7.106960 9.826705 12.352726 6.131583 7.994530 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967688 2.255851 0.000000 9 N 7.609551 10.663813 12.730612 0.000000 10 C 3.197273 2.982266 4.422399 10.315726 0.000000 11 C 2.488972 4.473404 5.861999 10.038161 1.558814 12 C 3.532718 2.428374 3.602884 10.317837 1.548875 13 C 4.647932 3.362828 4.199102 11.764852 1.535959 14 C 3.030564 5.405564 6.924609 10.115400 2.552607 15 C 1.295926 4.929146 6.480432 8.866422 2.545181 16 C 5.505950 4.193963 4.366853 12.869793 2.575183 17 C 5.471201 3.661127 4.525564 12.154472 2.547077 18 C 1.378694 6.016325 7.784955 6.865582 4.404422 19 C 6.838837 5.091030 4.839909 14.169358 3.864693 20 C 6.810640 4.649413 4.983361 13.511668 3.841328 21 C 6.033562 2.199838 1.321850 12.262863 3.532247 22 C 2.313114 6.493649 7.967138 7.770314 4.786897 23 C 7.377821 5.257288 5.110509 14.437726 4.329266 24 C 2.456036 6.720767 8.646506 5.390158 5.504961 25 C 6.433106 1.322148 1.354853 11.768128 4.084452 26 C 3.735057 7.952287 9.793079 4.831895 6.808662 27 C 2.834901 6.440428 8.542237 4.834451 5.529395 28 C 4.871594 8.793488 10.714916 3.509022 7.898500 29 C 4.217821 7.448513 9.580801 3.511581 6.821625 30 C 5.066451 8.570395 10.619574 2.595380 7.905912 31 C 6.468036 9.698384 11.763393 1.159612 9.226407 32 H 3.327088 4.964037 5.975628 10.936278 2.141834 33 H 2.940995 2.716485 4.200884 9.325683 2.162367 34 H 3.963697 3.304068 3.917953 10.955819 2.197212 35 H 2.798398 5.327325 7.104901 9.326698 2.824718 36 H 4.063833 5.509691 6.830677 11.074528 2.769637 37 H 3.273961 6.411382 7.882706 10.188225 3.500171 38 H 3.758882 2.000151 4.091339 9.619174 1.934404 39 H 5.238672 3.566882 4.853735 11.448886 2.708103 40 H 7.575187 5.908129 5.357132 15.012311 4.726864 41 H 7.550849 5.240332 5.595411 13.920337 4.710303 42 H 6.355519 3.227543 2.150854 12.858424 3.921036 43 H 3.355244 7.340109 8.712080 7.736559 5.803126 44 H 7.158296 2.101010 2.148986 11.969045 4.924220 45 H 4.091361 8.411435 10.104166 5.634152 7.119309 46 H 2.461067 5.629298 7.798273 5.654204 4.722916 47 H 5.835867 9.773876 11.635159 3.488798 8.888250 48 H 4.850069 7.532939 9.720973 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892267 3.867347 2.493818 0.000000 16 C 3.173013 3.085689 1.393390 3.859433 4.490453 17 C 3.557830 3.644799 1.394750 3.618238 4.906227 18 C 3.671335 4.390759 5.883861 4.290999 2.217238 19 C 4.450756 4.387593 2.448620 4.880444 5.828768 20 C 4.735816 4.804306 2.438019 4.683211 6.161375 21 C 4.826919 2.529374 3.452452 6.031743 5.404829 22 C 3.915544 4.534745 6.174735 4.771414 2.436475 23 C 5.073288 5.078187 2.793414 5.202023 6.525054 24 C 4.936922 5.496842 7.012080 5.346374 3.584050 25 C 5.612069 3.472980 4.080617 6.529608 6.168959 26 C 6.158958 6.675953 8.318080 6.586648 4.723080 27 C 5.214414 5.678862 6.994705 5.425115 4.119271 28 C 7.350360 7.785757 9.413003 7.668710 5.971556 29 C 6.575381 6.946448 8.261460 6.692273 5.504190 30 C 7.531142 7.905120 9.390064 7.716537 6.299791 31 C 8.911608 9.227517 10.690916 9.029896 7.717183 32 H 1.093884 2.827334 2.628892 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175629 2.618880 34 H 2.743002 1.089171 2.866600 4.223856 3.054080 35 H 2.164646 4.179446 3.549327 1.090393 2.748815 36 H 2.171201 4.246899 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022621 1.092554 2.726862 38 H 3.222407 2.419336 2.720802 3.771883 3.750701 39 H 3.737914 3.885609 2.128408 3.606931 4.928007 40 H 5.167164 5.066203 3.424111 5.667735 6.473075 41 H 5.614691 5.714457 3.422377 5.379472 7.016627 42 H 4.981802 2.865564 3.745359 6.269511 5.555489 43 H 4.951031 5.405475 7.173815 5.815562 3.496365 44 H 6.468584 4.456012 4.879428 7.253674 7.021184 45 H 6.341025 6.897335 8.601454 6.865049 4.848799 46 H 4.564508 5.031200 6.130404 4.701220 3.713342 47 H 8.288518 8.712959 10.405918 8.628129 6.867543 48 H 7.040394 7.345919 8.495967 7.042671 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791235 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491751 4.159102 6.818415 4.215558 4.791872 22 C 6.646793 7.273686 1.367406 8.001188 8.542296 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762440 1.475678 9.245003 9.135366 25 C 4.666035 4.190042 7.299440 5.280017 4.851730 26 C 9.115337 9.127100 2.510762 10.481133 10.494483 27 C 8.058935 7.517318 2.482092 9.366385 8.896029 28 C 10.301872 10.113304 3.780893 11.660625 11.493872 29 C 9.375989 8.681291 3.761776 10.665400 10.048631 30 C 10.420913 9.916499 4.270238 11.746656 11.294468 31 C 11.767710 11.135098 5.705981 13.078519 12.502740 32 H 2.754502 3.835477 4.311138 3.979364 4.804524 33 H 4.136648 4.474073 3.596598 5.461206 5.726625 34 H 2.925427 4.168175 4.666854 4.207788 5.167323 35 H 4.583833 3.832204 4.100546 5.607227 4.993679 36 H 3.406247 2.990226 5.353784 4.191230 3.845342 37 H 4.579313 4.618838 4.323590 5.545387 5.575169 38 H 3.999830 2.888777 4.900293 5.050721 4.202144 39 H 3.348938 1.083056 6.579398 3.865514 2.147202 40 H 2.151803 3.864851 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398483 1.083084 42 H 3.389156 4.640257 7.065907 4.039961 5.153785 43 H 7.562931 8.310615 2.211318 8.906852 9.566119 44 H 5.551192 4.730322 8.029458 6.047690 5.283390 45 H 9.255991 9.530188 2.741045 10.622073 10.870139 46 H 7.278565 6.543920 2.668203 8.543995 7.914413 47 H 11.243188 11.149545 4.656573 12.609538 12.527835 48 H 9.700015 8.750829 4.629251 10.935669 10.086060 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793913 8.835901 0.000000 24 C 7.817016 2.539588 9.776611 0.000000 25 C 2.088616 7.704307 5.338472 7.997316 0.000000 26 C 8.938962 3.035940 11.084369 1.399933 9.195442 27 C 7.884287 3.763272 9.710485 1.399827 7.702752 28 C 9.965314 4.416115 12.180646 2.421252 10.009203 29 C 9.027874 4.946908 10.939492 2.420815 8.652372 30 C 10.006985 5.211786 12.117224 2.794780 9.764382 31 C 11.236782 6.623738 13.388202 4.230547 10.841747 32 H 4.831094 4.224016 4.836638 5.693119 5.969599 33 H 3.243406 3.829504 6.113358 4.585538 3.882362 34 H 2.647156 4.489162 5.156184 5.921519 4.135069 35 H 6.336593 4.874071 5.750364 4.904296 6.507994 36 H 6.022261 5.793400 4.349349 6.405495 6.493219 37 H 6.910322 4.662611 5.961429 5.391958 7.551029 38 H 3.710288 5.646811 5.099112 5.568627 3.194230 39 H 4.615855 7.252680 3.371002 7.380112 4.214264 40 H 4.697739 8.506246 2.160709 9.964710 6.002132 41 H 5.603673 9.413101 2.143075 9.806603 5.336371 42 H 1.080393 6.910507 4.872180 8.184705 3.148067 43 H 7.604658 1.079786 9.805182 2.944075 8.506709 44 H 3.132450 8.545017 5.901578 8.591551 1.080254 45 H 9.156167 2.749302 11.340009 2.161333 9.637413 46 H 7.197637 4.021169 8.793301 2.144979 6.899016 47 H 10.864993 5.081478 13.177751 3.404590 10.970296 48 H 9.296410 5.885197 11.079642 3.404221 8.682631 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726472 4.789508 6.796208 6.024993 6.925617 34 H 6.986976 6.324504 8.191589 7.632497 8.477386 35 H 6.201686 4.737535 7.149391 5.917423 7.029261 36 H 7.666859 6.402971 8.731525 7.639920 8.721932 37 H 6.497237 5.641544 7.608502 6.888032 7.781215 38 H 6.926350 5.151291 7.762803 6.223345 7.459305 39 H 8.772877 6.957416 9.651419 8.028830 9.322670 40 H 11.143015 10.193595 12.371239 11.519810 12.545811 41 H 11.188293 9.440405 12.115190 10.514617 11.810788 42 H 9.238845 8.418543 10.348193 9.620546 10.522972 43 H 2.934096 4.300164 4.263566 5.301777 5.288125 44 H 9.792644 8.146970 10.498730 8.976910 10.127209 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238672 3.322208 0.000000 34 H 9.840985 2.599028 1.779351 0.000000 35 H 8.278140 3.058740 4.261110 4.720133 0.000000 36 H 10.008266 2.496813 4.737943 4.537818 1.776506 37 H 9.099731 2.478564 4.893223 4.857086 1.774729 38 H 8.624274 4.034607 2.557303 3.475646 3.466692 39 H 10.472446 4.285698 4.507769 4.622787 3.501493 40 H 13.904324 4.514569 6.141126 4.681948 6.487714 41 H 12.955652 5.777849 6.575296 6.168818 5.545208 42 H 11.801515 4.751549 3.639205 2.544054 6.733996 43 H 6.629021 5.160645 4.661189 5.263386 5.932389 44 H 11.108810 6.907181 4.771608 5.186596 7.116748 45 H 4.584772 6.835426 5.986970 7.042424 6.638832 46 H 4.601056 5.573715 4.243872 5.789879 3.927040 47 H 2.673484 8.952193 7.713027 9.050995 8.152390 48 H 2.675298 8.048722 6.475230 8.136726 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969443 4.807583 0.000000 39 H 3.114164 4.662185 2.413481 0.000000 40 H 5.007830 6.207913 6.026121 4.947820 0.000000 41 H 4.500199 6.268635 4.752601 2.497633 4.296163 42 H 6.248685 7.041148 4.525514 5.267163 4.289691 43 H 6.833331 5.630715 6.634510 8.310801 9.344182 44 H 7.180121 8.307861 3.719398 4.592621 6.800063 45 H 7.953069 6.665733 7.481920 9.286313 11.196316 46 H 5.601847 5.076286 4.192829 5.928595 9.423360 47 H 9.703380 8.498860 8.809609 10.713124 13.283094 48 H 7.904865 7.330876 6.277388 7.993187 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055537 0.000000 43 H 10.456074 7.579675 0.000000 44 H 5.570327 4.163439 9.350219 0.000000 45 H 11.633145 9.333734 2.299869 10.316051 0.000000 46 H 8.415289 7.800378 4.763205 7.314303 4.292755 47 H 13.169186 11.201594 4.722875 11.469428 2.457479 48 H 10.449425 9.982951 6.317881 8.883980 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410599481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988889978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2978 209. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2398 768. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000124 -0.000001857 -0.000001152 2 9 0.000000111 -0.000001339 -0.000000447 3 9 -0.000000049 0.000000977 -0.000000226 4 8 0.000000039 0.000000858 0.000000315 5 7 0.000000008 -0.000000583 0.000001599 6 7 0.000000027 -0.000000168 -0.000000767 7 7 -0.000000054 0.000000201 0.000002124 8 7 0.000000011 -0.000000465 0.000002768 9 7 -0.000000142 0.000001217 0.000000351 10 6 0.000000041 0.000000096 -0.000000002 11 6 -0.000000019 -0.000000320 -0.000001038 12 6 0.000000001 -0.000000737 0.000000799 13 6 -0.000000003 0.000000347 -0.000000110 14 6 -0.000000062 0.000000608 -0.000001696 15 6 0.000000086 -0.000000682 -0.000000986 16 6 -0.000000001 -0.000000364 -0.000000270 17 6 -0.000000117 0.000001153 -0.000000001 18 6 0.000000039 -0.000000712 -0.000000787 19 6 0.000000054 -0.000000237 -0.000000331 20 6 -0.000000089 0.000001514 0.000000019 21 6 0.000000054 -0.000000936 0.000001960 22 6 0.000000147 -0.000001743 -0.000001007 23 6 -0.000000092 0.000000726 -0.000000202 24 6 0.000000002 -0.000000331 -0.000000532 25 6 0.000000011 0.000000371 0.000002826 26 6 0.000000038 -0.000000911 -0.000000693 27 6 -0.000000047 0.000000569 -0.000000138 28 6 0.000000019 -0.000000500 -0.000000330 29 6 -0.000000204 0.000000928 0.000000029 30 6 -0.000000102 0.000000455 -0.000000094 31 6 0.000000163 0.000000853 0.000000093 32 1 0.000000044 -0.000000669 -0.000001236 33 1 0.000000054 -0.000000786 0.000000819 34 1 0.000000126 -0.000001385 0.000000459 35 1 -0.000000117 0.000001197 -0.000001491 36 1 -0.000000055 0.000000875 -0.000001719 37 1 0.000000028 0.000000410 -0.000002402 38 1 -0.000000157 0.000000948 0.000000888 39 1 -0.000000090 0.000001859 0.000000229 40 1 0.000000060 -0.000000761 -0.000000499 41 1 -0.000000170 0.000002212 0.000000124 42 1 0.000000101 -0.000001599 0.000001713 43 1 0.000000190 -0.000002293 -0.000001009 44 1 -0.000000058 0.000000836 0.000003317 45 1 0.000000113 -0.000001554 -0.000001008 46 1 -0.000000046 0.000000906 -0.000000038 47 1 0.000000090 -0.000000834 -0.000000575 48 1 -0.000000110 0.000001649 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000000920 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 0.000000053 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= -7.73D-12 DEPred=-1.08D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.42508292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 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2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93238 -0.00000 0.00000 -0.00001 -0.00001 -2.93238 D90 0.21103 -0.00000 0.00000 -0.00001 -0.00001 0.21103 D91 0.22474 -0.00000 0.00000 -0.00001 -0.00001 0.22473 D92 -2.91504 -0.00000 0.00000 -0.00001 -0.00001 -2.91504 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.483918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716884 2.594894 2 9 0 -3.549008 -0.961901 1.776662 3 9 0 -6.994117 -0.947340 -1.385854 4 8 0 -0.814748 0.224916 -1.275977 5 7 0 -2.101891 2.015402 0.698677 6 7 0 1.550924 -1.060924 0.252293 7 7 0 -1.836175 2.723534 -0.423191 8 7 0 -3.642075 3.569138 0.631580 9 7 0 8.616233 1.014787 -1.665542 10 6 0 -1.510494 -0.227567 -0.142385 11 6 0 -0.881040 -1.589894 0.279220 12 6 0 -1.350827 0.812430 0.994243 13 6 0 -2.997672 -0.432037 -0.467442 14 6 0 -0.814501 -2.562935 -0.902287 15 6 0 0.484310 -1.420844 0.894334 16 6 0 -3.942818 -0.785189 0.493557 17 6 0 -3.470378 -0.263529 -1.768781 18 6 0 2.651572 -0.990978 1.079625 19 6 0 -5.287141 -0.963908 0.218989 20 6 0 -4.810645 -0.433397 -2.097493 21 6 0 -3.185538 2.525991 1.302927 22 6 0 2.407048 -1.309690 2.386694 23 6 0 -5.697947 -0.780518 -1.092137 24 6 0 3.945292 -0.575425 0.504098 25 6 0 -2.786430 3.642798 -0.416309 26 6 0 5.143786 -0.717355 1.213521 27 6 0 3.977997 -0.023378 -0.781861 28 6 0 6.346642 -0.308180 0.660819 29 6 0 5.176097 0.387214 -1.344900 30 6 0 6.366433 0.247992 -0.623224 31 6 0 7.610780 0.671999 -1.200504 32 1 0 -1.537713 -2.008214 1.047577 33 1 0 -0.294328 1.072303 1.085260 34 1 0 -1.710223 0.424352 1.946358 35 1 0 -0.148928 -2.172595 -1.672744 36 1 0 -1.807669 -2.710422 -1.333197 37 1 0 -0.435152 -3.531234 -0.567376 38 1 0 -0.997085 1.175202 -1.371439 39 1 0 -2.754336 0.001200 -2.537035 40 1 0 -5.985198 -1.234274 1.000770 41 1 0 -5.166158 -0.300232 -3.111863 42 1 0 -3.593496 2.113630 2.214397 43 1 0 3.090656 -1.315304 3.222508 44 1 0 -2.856866 4.391241 -1.192080 45 1 0 5.146230 -1.162915 2.202321 46 1 0 3.049891 0.079712 -1.331655 47 1 0 7.271339 -0.422535 1.214924 48 1 0 5.194706 0.816571 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443017 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066731 3.481456 6.087445 2.960040 0.000000 6 N 2.560455 5.323797 8.701388 3.096029 4.796467 7 N 5.960381 4.621210 6.403624 2.830839 1.353013 8 N 7.148901 4.674418 5.975349 4.776649 2.188781 9 N 9.351761 12.796452 15.735666 9.472015 11.021295 10 C 3.851079 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123261 6.368285 2.390935 3.829437 12 C 3.658207 2.931285 6.372470 2.405505 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855209 14 C 3.924387 4.149410 6.405594 2.812784 5.018130 15 C 1.746808 4.154129 7.832646 3.017670 4.305172 16 C 5.227563 1.353762 3.587325 3.733146 3.357737 17 C 6.243762 3.614426 3.609843 2.744777 3.626932 18 C 2.535818 6.239704 9.955893 4.363787 5.637274 19 C 6.533471 2.333978 2.342982 4.863180 4.387734 20 C 7.389975 4.108542 2.353320 4.132245 4.599188 21 C 5.931054 3.538633 5.813677 4.191221 1.341681 22 C 1.716823 5.997308 10.136336 5.113721 5.851168 23 C 7.488399 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611394 11.107696 5.144628 6.581692 25 C 7.093366 5.156927 6.301905 4.038375 2.088110 26 C 4.710919 8.714448 12.415246 6.526071 7.760983 27 C 4.967476 8.005165 11.027501 4.824542 6.581310 28 C 6.084588 9.979797 13.511966 7.437801 8.762315 29 C 6.286457 9.364386 12.243235 5.993440 7.732807 30 C 6.762838 10.273231 13.435577 7.210825 8.751210 31 C 8.194579 11.665077 14.695565 8.437719 9.987372 32 H 2.779035 2.381522 6.067898 3.302794 4.077931 33 H 3.339746 3.899867 7.421087 2.562097 2.075130 34 H 3.327057 2.309031 6.395679 3.350387 2.059503 35 H 4.385493 4.992467 6.959897 2.519682 5.193941 36 H 4.792729 3.969989 5.478181 3.099253 5.152523 37 H 3.834288 4.668200 7.096931 3.841207 5.928413 38 H 5.211157 4.581491 6.361587 0.972319 2.492371 39 H 6.448621 4.490774 4.494517 2.324288 3.866850 40 H 6.940278 2.571228 2.606957 5.834926 5.072645 41 H 8.342760 5.191402 2.596015 4.751949 5.410371 42 H 5.805445 3.106844 5.821990 4.844728 2.128836 43 H 2.454235 6.804448 11.093919 6.153115 6.665274 44 H 8.042148 6.160245 6.756837 4.640641 3.128827 45 H 4.446120 8.707971 12.661339 7.039737 8.055923 46 H 4.891284 7.368315 10.096527 3.867767 5.866004 47 H 6.788082 10.848335 14.510089 8.485787 9.698839 48 H 7.106961 9.826701 12.352715 6.131572 7.994517 6 7 8 9 10 6 N 0.000000 7 N 5.123557 0.000000 8 N 6.967680 2.255850 0.000000 9 N 7.609551 10.663775 12.730577 0.000000 10 C 3.197270 2.982267 4.422401 10.315719 0.000000 11 C 2.488973 4.473403 5.862004 10.038161 1.558814 12 C 3.532719 2.428374 3.602885 10.317834 1.548875 13 C 4.647929 3.362835 4.199108 11.764844 1.535959 14 C 3.030566 5.405563 6.924611 10.115404 2.552607 15 C 1.295926 4.929138 6.480433 8.866422 2.545180 16 C 5.505946 4.193985 4.366882 12.869786 2.575182 17 C 5.471202 3.661117 4.525544 12.154461 2.547077 18 C 1.378694 6.016306 7.784947 6.865582 4.404419 19 C 6.838834 5.091050 4.839936 14.169351 3.864693 20 C 6.810642 4.649405 4.983340 13.511657 3.841329 21 C 6.033561 2.199837 1.321850 12.262844 3.532248 22 C 2.313114 6.493635 7.967137 7.770315 4.786895 23 C 7.377821 5.257295 5.110511 14.437717 4.329266 24 C 2.456036 6.720741 8.646490 5.390158 5.504957 25 C 6.433091 1.322148 1.354853 11.768082 4.084454 26 C 3.735058 7.952258 9.793060 4.831896 6.808657 27 C 2.834900 6.440401 8.542217 4.834451 5.529390 28 C 4.871594 8.793456 10.714892 3.509023 7.898495 29 C 4.217820 7.448483 9.580776 3.511581 6.821619 30 C 5.066451 8.570362 10.619547 2.595381 7.905906 31 C 6.468037 9.698349 11.763362 1.159612 9.226401 32 H 3.327088 4.964039 5.975638 10.936278 2.141835 33 H 2.940994 2.716483 4.200883 9.325681 2.162368 34 H 3.963708 3.304068 3.917955 10.955827 2.197211 35 H 2.798406 5.327313 7.104892 9.326709 2.824711 36 H 4.063837 5.509701 6.830686 11.074537 2.769642 37 H 3.273956 6.411379 7.882711 10.188221 3.500171 38 H 3.758871 2.000145 4.091331 9.619154 1.934405 39 H 5.238676 3.566856 4.853698 11.448874 2.708104 40 H 7.575183 5.908155 5.357172 15.012304 4.726863 41 H 7.550853 5.240315 5.595375 13.920324 4.710303 42 H 6.355525 3.227542 2.150854 12.858416 3.921036 43 H 3.355244 7.340096 8.712081 7.736560 5.803125 44 H 7.158277 2.101011 2.148986 11.968986 4.924222 45 H 4.091361 8.411408 10.104150 5.634153 7.119305 46 H 2.461065 5.629276 7.798256 5.654203 4.722911 47 H 5.835867 9.773842 11.635134 3.488800 8.888245 48 H 4.850068 7.532910 9.720947 3.493036 7.133044 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908652 3.081567 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173007 3.085692 1.393390 3.859420 4.490450 17 C 3.557840 3.644789 1.394750 3.618254 4.906233 18 C 3.671335 4.390759 5.883859 4.291001 2.217238 19 C 4.450754 4.387592 2.448620 4.880436 5.828767 20 C 4.735826 4.804296 2.438019 4.683227 6.161382 21 C 4.826924 2.529375 3.452452 6.031745 5.404835 22 C 3.915543 4.534748 6.174736 4.771414 2.436475 23 C 5.073293 5.078181 2.793414 5.202028 6.525058 24 C 4.936922 5.496841 7.012076 5.346377 3.584050 25 C 5.612071 3.472980 4.080627 6.529609 6.168954 26 C 6.158958 6.675951 8.318076 6.586653 4.723080 27 C 5.214413 5.678862 6.994699 5.425116 4.119270 28 C 7.350360 7.785754 9.412997 7.668715 5.971556 29 C 6.575381 6.946447 8.261453 6.692275 5.504190 30 C 7.531142 7.905118 9.390058 7.716541 6.299791 31 C 8.911608 9.227515 10.690909 9.029900 7.717183 32 H 1.093884 2.827332 2.628897 2.152375 2.111176 33 H 2.842750 1.091791 3.461501 4.175629 2.618876 34 H 2.743006 1.089171 2.866593 4.223858 3.054092 35 H 2.164646 4.179445 3.549315 1.090393 2.748820 36 H 2.171201 4.246901 2.712320 1.092620 3.446458 37 H 2.164334 4.705798 4.022626 1.092554 2.726858 38 H 3.222406 2.419336 2.720805 3.771884 3.750695 39 H 3.737929 3.885597 2.128408 3.606959 4.928016 40 H 5.167158 5.066205 3.424111 5.667721 6.473073 41 H 5.614705 5.714445 3.422377 5.379495 7.016636 42 H 4.981809 2.865565 3.745355 6.269513 5.555500 43 H 4.951031 5.405478 7.173816 5.815563 3.496365 44 H 6.468585 4.456013 4.879440 7.253675 7.021176 45 H 6.341026 6.897332 8.601451 6.865054 4.848799 46 H 4.564507 5.031202 6.130397 4.701220 3.713341 47 H 8.288519 8.712955 10.405914 8.628134 6.867544 48 H 7.040393 7.345919 8.495959 7.042672 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791235 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755071 1.390404 8.129555 2.423753 0.000000 21 C 3.491771 4.159079 6.818415 4.215572 4.791847 22 C 6.646794 7.273689 1.367406 8.001190 8.542301 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890906 7.762436 1.475678 9.245000 9.135364 25 C 4.666064 4.190030 7.299422 5.280047 4.851720 26 C 9.115334 9.127097 2.510762 10.481131 10.494481 27 C 8.058930 7.517311 2.482092 9.366380 8.896023 28 C 10.301869 10.113299 3.780893 11.660621 11.493868 29 C 9.375983 8.681282 3.761776 10.665394 10.048622 30 C 10.420908 9.916492 4.270238 11.746651 11.294460 31 C 11.767704 11.135089 5.705981 13.078513 12.502731 32 H 2.754498 3.835491 4.311138 3.979365 4.804539 33 H 4.136649 4.474068 3.596594 5.461205 5.726619 34 H 2.925423 4.168163 4.666867 4.207779 5.167308 35 H 4.583814 3.832204 4.100556 5.607211 4.993679 36 H 3.406231 2.990254 5.353787 4.191219 3.845368 37 H 4.579308 4.618860 4.323584 5.545388 5.575194 38 H 3.999836 2.888772 4.900280 5.050726 4.202140 39 H 3.348938 1.083057 6.579399 3.865515 2.147202 40 H 2.151803 3.864852 8.640556 1.082387 3.408843 41 H 3.838072 2.163536 8.897337 3.398482 1.083084 42 H 3.389169 4.640232 7.065916 4.039966 5.153755 43 H 7.562933 8.310618 2.211318 8.906856 9.566124 44 H 5.551224 4.730313 8.029434 6.047725 5.283385 45 H 9.255990 9.530188 2.741045 10.622073 10.870140 46 H 7.278559 6.543913 2.668203 8.543988 7.914405 47 H 11.243185 11.149541 4.656573 12.609535 12.527831 48 H 9.700008 8.750818 4.629251 10.935661 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793905 8.835905 0.000000 24 C 7.817010 2.539588 9.776609 0.000000 25 C 2.088616 7.704296 5.338483 7.997289 0.000000 26 C 8.938955 3.035939 11.084368 1.399933 9.195412 27 C 7.884278 3.763272 9.710479 1.399827 7.702723 28 C 9.965303 4.416114 12.180643 2.421252 10.009167 29 C 9.027861 4.946909 10.939484 2.420815 8.652337 30 C 10.006972 5.211786 12.117218 2.794780 9.764344 31 C 11.236767 6.623738 13.388195 4.230548 10.841705 32 H 4.831102 4.224015 4.836647 5.693118 5.969606 33 H 3.243405 3.829498 6.113354 4.585536 3.882360 34 H 2.647157 4.489178 5.156171 5.921530 4.135070 35 H 6.336586 4.874079 5.750356 4.904307 6.507983 36 H 6.022266 5.793399 4.349356 6.405500 6.493232 37 H 6.910327 4.662605 5.961444 5.391953 7.551030 38 H 3.710281 5.646802 5.099113 5.568610 3.194223 39 H 4.615822 7.252684 3.371003 7.380109 4.214231 40 H 4.697764 8.506248 2.160709 9.964707 6.002171 41 H 5.603638 9.413107 2.143075 9.806601 5.336347 42 H 1.080393 6.910523 4.872163 8.184709 3.148067 43 H 7.604666 1.079786 9.805187 2.944075 8.506698 44 H 3.132450 8.545000 5.901595 8.591516 1.080254 45 H 9.156161 2.749301 11.340011 2.161333 9.637385 46 H 7.197629 4.021169 8.793294 2.144979 6.898991 47 H 10.864981 5.081478 13.177748 3.404591 10.970258 48 H 9.296396 5.885198 11.079632 3.404221 8.682594 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807075 6.140803 8.074822 7.519126 8.387942 33 H 5.726466 4.789511 6.796202 6.024995 6.925615 34 H 6.986987 6.324514 8.191599 7.632507 8.477395 35 H 6.201699 4.737543 7.149405 5.917431 7.029272 36 H 7.666865 6.402976 8.731532 7.639926 8.721939 37 H 6.497234 5.641537 7.608500 6.888025 7.781210 38 H 6.926333 5.151275 7.762784 6.223327 7.459286 39 H 8.772875 6.957409 9.651414 8.028821 9.322661 40 H 11.143013 10.193590 12.371236 11.519804 12.545806 41 H 11.188292 9.440398 12.115187 10.514607 11.810780 42 H 9.238848 8.418543 10.348193 9.620544 10.522969 43 H 2.934094 4.300164 4.263565 5.301777 5.288125 44 H 9.792604 8.146931 10.498683 8.976863 10.127159 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238671 3.322200 0.000000 34 H 9.840994 2.599028 1.779351 0.000000 35 H 8.278152 3.058740 4.261114 4.720135 0.000000 36 H 10.008275 2.496809 4.737947 4.537817 1.776506 37 H 9.099728 2.478568 4.893219 4.857090 1.774729 38 H 8.624255 4.034607 2.557308 3.475646 3.466684 39 H 10.472436 4.285716 4.507762 4.622774 3.501505 40 H 13.904319 4.514565 6.141126 4.681942 6.487693 41 H 12.955642 5.777868 6.575288 6.168801 5.545214 42 H 11.801510 4.751559 3.639206 2.544056 6.733991 43 H 6.629022 5.160644 4.661182 5.263403 5.932398 44 H 11.108755 6.907189 4.771606 5.186597 7.116735 45 H 4.584772 6.835426 5.986961 7.042435 6.638846 46 H 4.601056 5.573714 4.243880 5.789890 3.927043 47 H 2.673485 8.952194 7.713020 9.051004 8.152404 48 H 2.675298 8.048721 6.475235 8.136735 6.159143 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807580 0.000000 39 H 3.114209 4.662217 2.413468 0.000000 40 H 5.007810 6.207907 6.026128 4.947820 0.000000 41 H 4.500235 6.268669 4.752594 2.497633 4.296163 42 H 6.248686 7.041157 4.525507 5.267130 4.289708 43 H 6.833329 5.630709 6.634500 8.310804 9.344186 44 H 7.180136 8.307862 3.719390 4.592589 6.800108 45 H 7.953074 6.665732 7.481903 9.286313 11.196316 46 H 5.601851 5.076276 4.192814 5.928588 9.423353 47 H 9.703388 8.498859 8.809589 10.713119 13.283092 48 H 7.904872 7.330868 6.277371 7.993175 11.847291 41 42 43 44 45 41 H 0.000000 42 H 6.055497 0.000000 43 H 10.456080 7.579694 0.000000 44 H 5.570306 4.163439 9.350201 0.000000 45 H 11.633148 9.333740 2.299866 10.316014 0.000000 46 H 8.415281 7.800378 4.763206 7.314269 4.292755 47 H 13.169183 11.201594 4.722874 11.469378 2.457479 48 H 10.449412 9.982946 6.317882 8.883933 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411725285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990016050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3010 268. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000063 -0.000001891 -0.000001251 2 9 0.000000043 -0.000001199 -0.000000461 3 9 -0.000000019 0.000000890 -0.000000239 4 8 -0.000000080 0.000000948 0.000000285 5 7 0.000000038 -0.000000600 0.000001725 6 7 0.000000037 -0.000000234 -0.000000709 7 7 0.000000111 0.000000444 0.000001959 8 7 0.000000124 -0.000000594 0.000002785 9 7 0.000000041 0.000001117 0.000000355 10 6 0.000000084 -0.000000052 -0.000000072 11 6 0.000000035 -0.000000224 -0.000000985 12 6 0.000000085 -0.000000764 0.000000746 13 6 0.000000003 0.000000431 -0.000000168 14 6 -0.000000056 0.000000553 -0.000001736 15 6 0.000000124 -0.000000549 -0.000000911 16 6 -0.000000075 -0.000000408 -0.000000072 17 6 -0.000000110 0.000001217 0.000000038 18 6 -0.000000071 -0.000000817 -0.000000895 19 6 0.000000053 -0.000000089 -0.000000333 20 6 -0.000000161 0.000001341 0.000000030 21 6 -0.000000005 -0.000000804 0.000002059 22 6 0.000000155 -0.000001661 -0.000000846 23 6 -0.000000035 0.000000812 -0.000000276 24 6 0.000000082 -0.000000377 -0.000000508 25 6 -0.000000279 0.000000223 0.000002782 26 6 0.000000187 -0.000000809 -0.000000661 27 6 -0.000000014 0.000000580 -0.000000283 28 6 0.000000035 -0.000000476 -0.000000606 29 6 0.000000108 0.000000965 0.000000194 30 6 0.000000112 0.000000467 -0.000000161 31 6 -0.000000531 0.000000839 0.000000279 32 1 0.000000068 -0.000000750 -0.000001315 33 1 0.000000038 -0.000000729 0.000000824 34 1 0.000000099 -0.000001427 0.000000456 35 1 -0.000000081 0.000001165 -0.000001439 36 1 -0.000000075 0.000000932 -0.000001752 37 1 -0.000000035 0.000000394 -0.000002413 38 1 -0.000000057 0.000000972 0.000000990 39 1 -0.000000122 0.000001666 0.000000175 40 1 0.000000050 -0.000000712 -0.000000497 41 1 -0.000000140 0.000002107 0.000000107 42 1 0.000000139 -0.000001554 0.000001751 43 1 0.000000181 -0.000002280 -0.000001007 44 1 -0.000000066 0.000000783 0.000003310 45 1 0.000000112 -0.000001585 -0.000001038 46 1 -0.000000080 0.000000969 -0.000000005 47 1 0.000000031 -0.000000890 -0.000000613 48 1 -0.000000147 0.000001656 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000000916 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 0.000000090 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= -5.46D-12 DEPred=-1.48D-11 R= 3.68D-01 Trust test= 3.68D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.80778724D-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= 2.86041065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A14 1.92250 0.00000 0.00000 0.00001 0.00001 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D3 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83084 -0.00000 0.00000 -0.00002 -0.00002 -2.83086 D6 -0.74549 0.00000 0.00000 -0.00002 -0.00002 -0.74551 D7 1.36992 0.00000 0.00000 -0.00001 -0.00001 1.36990 D8 3.03581 -0.00000 0.00000 -0.00001 -0.00001 3.03580 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03238 0.00000 0.00000 0.00001 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0.02599 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.586413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716879 2.594891 2 9 0 -3.549020 -0.961821 1.776670 3 9 0 -6.994104 -0.947365 -1.385873 4 8 0 -0.814746 0.224935 -1.275979 5 7 0 -2.101901 2.015409 0.698690 6 7 0 1.550927 -1.060915 0.252291 7 7 0 -1.836216 2.723543 -0.423184 8 7 0 -3.642112 3.569119 0.631617 9 7 0 8.616249 1.014760 -1.665538 10 6 0 -1.510491 -0.227551 -0.142388 11 6 0 -0.881039 -1.589879 0.279218 12 6 0 -1.350819 0.812445 0.994242 13 6 0 -2.997669 -0.432024 -0.467446 14 6 0 -0.814502 -2.562923 -0.902287 15 6 0 0.484312 -1.420832 0.894332 16 6 0 -3.942821 -0.785147 0.493556 17 6 0 -3.470364 -0.263561 -1.768795 18 6 0 2.651576 -0.990976 1.079622 19 6 0 -5.287142 -0.963874 0.218985 20 6 0 -4.810628 -0.433443 -2.097512 21 6 0 -3.185546 2.525981 1.302958 22 6 0 2.407051 -1.309691 2.386691 23 6 0 -5.697937 -0.780530 -1.092151 24 6 0 3.945298 -0.575428 0.504095 25 6 0 -2.786487 3.642790 -0.416288 26 6 0 5.143792 -0.717376 1.213515 27 6 0 3.978003 -0.023368 -0.781857 28 6 0 6.346650 -0.308206 0.660813 29 6 0 5.176105 0.387220 -1.344895 30 6 0 6.366442 0.247980 -0.623224 31 6 0 7.610791 0.671981 -1.200503 32 1 0 -1.537714 -2.008195 1.047575 33 1 0 -0.294322 1.072329 1.085242 34 1 0 -1.710196 0.424361 1.946362 35 1 0 -0.148928 -2.172585 -1.672745 36 1 0 -1.807670 -2.710409 -1.333197 37 1 0 -0.435155 -3.531221 -0.567374 38 1 0 -0.997097 1.175218 -1.371445 39 1 0 -2.754316 0.001141 -2.537052 40 1 0 -5.985205 -1.234214 1.000769 41 1 0 -5.166132 -0.300316 -3.111891 42 1 0 -3.593482 2.113614 2.214436 43 1 0 3.090660 -1.315310 3.222504 44 1 0 -2.856949 4.391230 -1.192059 45 1 0 5.146235 -1.162948 2.202309 46 1 0 3.049897 0.079737 -1.331648 47 1 0 7.271348 -0.422576 1.214914 48 1 0 5.194716 0.816588 -2.340191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443041 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605408 4.266533 6.290535 0.000000 5 N 5.066734 3.481392 6.087453 2.960048 0.000000 6 N 2.560455 5.323815 8.701381 3.096034 4.796477 7 N 5.960397 4.621143 6.403604 2.830849 1.353013 8 N 7.148897 4.674315 5.975345 4.776661 2.188781 9 N 9.351760 12.796462 15.735669 9.472024 11.021325 10 C 3.851082 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123291 6.368275 2.390937 3.829434 12 C 3.658210 2.931263 6.372484 2.405503 1.448654 13 C 5.009065 2.370808 4.132866 2.418774 2.855206 14 C 3.924384 4.149449 6.405573 2.812791 5.018132 15 C 1.746808 4.154152 7.832638 3.017673 4.305175 16 C 5.227573 1.353762 3.587325 3.733145 3.357704 17 C 6.243752 3.614426 3.609843 2.744777 3.626965 18 C 2.535818 6.239721 9.955889 4.363793 5.637287 19 C 6.533477 2.333978 2.342982 4.863178 4.387710 20 C 7.389964 4.108542 2.353320 4.132245 4.599220 21 C 5.931043 3.538541 5.813696 4.191231 1.341682 22 C 1.716823 5.997327 10.136333 5.113727 5.851178 23 C 7.488396 3.588989 1.339461 4.989019 4.894473 24 C 3.983695 7.611409 11.107693 5.144634 6.581711 25 C 7.093376 5.156836 6.301877 4.038386 2.088110 26 C 4.710919 8.714464 12.415242 6.526079 7.761007 27 C 4.967477 8.005176 11.027500 4.824547 6.581327 28 C 6.084588 9.979812 13.511964 7.437809 8.762342 29 C 6.286458 9.364395 12.243235 5.993445 7.732827 30 C 6.762838 10.273242 13.435576 7.210831 8.751235 31 C 8.194578 11.665087 14.695564 8.437726 9.987398 32 H 2.779035 2.381561 6.067885 3.302795 4.077918 33 H 3.339769 3.899859 7.421095 2.562085 2.075130 34 H 3.327039 2.309019 6.395710 3.350385 2.059503 35 H 4.385490 4.992498 6.959878 2.519690 5.193949 36 H 4.792725 3.970029 5.478156 3.099260 5.152523 37 H 3.834281 4.668246 7.096906 3.841213 5.928412 38 H 5.211170 4.581470 6.361577 0.972319 2.492383 39 H 6.448605 4.490774 4.494517 2.324289 3.866905 40 H 6.940290 2.571228 2.606956 5.834924 5.072608 41 H 8.342744 5.191403 2.596015 4.751949 5.410418 42 H 5.805420 3.106754 5.822032 4.844737 2.128836 43 H 2.454235 6.804466 11.093917 6.153121 6.665284 44 H 8.042163 6.160152 6.756791 4.640652 3.128827 45 H 4.446119 8.707990 12.661334 7.039745 8.055948 46 H 4.891284 7.368323 10.096526 3.867770 5.866014 47 H 6.788082 10.848351 14.510087 8.485796 9.698869 48 H 7.106961 9.826708 12.352716 6.131577 7.994535 6 7 8 9 10 6 N 0.000000 7 N 5.123585 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663836 12.730636 0.000000 10 C 3.197271 2.982264 4.422397 10.315725 0.000000 11 C 2.488973 4.473404 5.861994 10.038162 1.558814 12 C 3.532718 2.428375 3.602884 10.317839 1.548875 13 C 4.647929 3.362816 4.199094 11.764849 1.535959 14 C 3.030566 5.405568 6.924606 10.115405 2.552608 15 C 1.295926 4.929153 6.480433 8.866422 2.545181 16 C 5.505953 4.193936 4.366820 12.869794 2.575183 17 C 5.471190 3.661134 4.525584 12.154463 2.547077 18 C 1.378694 6.016341 7.784965 6.865581 4.404421 19 C 6.838838 5.091003 4.839877 14.169357 3.864693 20 C 6.810629 4.649415 4.983380 13.511658 3.841329 21 C 6.033564 2.199838 1.321850 12.262876 3.532247 22 C 2.313115 6.493665 7.967148 7.770313 4.786899 23 C 7.377816 5.257275 5.110503 14.437720 4.329266 24 C 2.456036 6.720786 8.646521 5.390157 5.504960 25 C 6.433117 1.322148 1.354853 11.768158 4.084449 26 C 3.735057 7.952310 9.793098 4.831894 6.808662 27 C 2.834902 6.440444 8.542250 4.834451 5.529392 28 C 4.871593 8.793512 10.714937 3.509021 7.898500 29 C 4.217822 7.448531 9.580816 3.511581 6.821623 30 C 5.066451 8.570417 10.619593 2.595380 7.905910 31 C 6.468036 9.698406 11.763414 1.159612 9.226405 32 H 3.327088 4.964029 5.975612 10.936279 2.141832 33 H 2.940999 2.716486 4.200885 9.325683 2.162366 34 H 3.963690 3.304068 3.917953 10.955813 2.197213 35 H 2.798407 5.327328 7.104899 9.326711 2.824713 36 H 4.063838 5.509698 6.830676 11.074539 2.769644 37 H 3.273956 6.411384 7.882702 10.188219 3.500172 38 H 3.758887 2.000158 4.091347 9.619182 1.934403 39 H 5.238656 3.566907 4.853773 11.448873 2.708103 40 H 7.575192 5.908095 5.357085 15.012312 4.726864 41 H 7.550835 5.240344 5.595446 13.920322 4.710303 42 H 6.355516 3.227543 2.150854 12.858429 3.921036 43 H 3.355244 7.340128 8.712093 7.736556 5.803129 44 H 7.158310 2.101010 2.148986 11.969085 4.924216 45 H 4.091360 8.411460 10.104186 5.634150 7.119310 46 H 2.461069 5.629309 7.798281 5.654204 4.722912 47 H 5.835866 9.773902 11.635183 3.488796 8.888250 48 H 4.850070 7.532954 9.720987 3.493038 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525522 2.529298 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173019 3.085686 1.393390 3.859436 4.490459 17 C 3.557820 3.644809 1.394750 3.618218 4.906219 18 C 3.671335 4.390761 5.883860 4.291000 2.217237 19 C 4.450759 4.387593 2.448620 4.880442 5.828772 20 C 4.735806 4.804316 2.438019 4.683189 6.161368 21 C 4.826914 2.529374 3.452451 6.031741 5.404828 22 C 3.915544 4.534751 6.174738 4.771412 2.436475 23 C 5.073284 5.078193 2.793414 5.202010 6.525052 24 C 4.936923 5.496843 7.012078 5.346377 3.584050 25 C 5.612066 3.472980 4.080603 6.529608 6.168964 26 C 6.158958 6.675957 8.318079 6.586648 4.723080 27 C 5.214415 5.678861 6.994702 5.425122 4.119272 28 C 7.350360 7.785760 9.413001 7.668711 5.971555 29 C 6.575383 6.946447 8.261456 6.692281 5.504191 30 C 7.531143 7.905121 9.390061 7.716542 6.299791 31 C 8.911608 9.227518 10.690913 9.029900 7.717182 32 H 1.093884 2.827328 2.628892 2.152376 2.111177 33 H 2.842756 1.091791 3.461503 4.175633 2.618887 34 H 2.742997 1.089171 2.866609 4.223853 3.054074 35 H 2.164646 4.179446 3.549313 1.090393 2.748820 36 H 2.171201 4.246903 2.712316 1.092620 3.446459 37 H 2.164334 4.705797 4.022622 1.092554 2.726857 38 H 3.222409 2.419338 2.720795 3.771889 3.750706 39 H 3.737899 3.885622 2.128408 3.606904 4.927993 40 H 5.167170 5.066201 3.424111 5.667738 6.473083 41 H 5.614679 5.714471 3.422377 5.379444 7.016616 42 H 4.981795 2.865563 3.745365 6.269505 5.555483 43 H 4.951032 5.405482 7.173819 5.815560 3.496365 44 H 6.468582 4.456012 4.879410 7.253675 7.021191 45 H 6.341024 6.897341 8.601454 6.865045 4.848797 46 H 4.564511 5.031195 6.130399 4.701231 3.713343 47 H 8.288518 8.712964 10.405918 8.628128 6.867543 48 H 7.040396 7.345916 8.495962 7.042681 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791227 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755072 1.390404 8.129545 2.423753 0.000000 21 C 3.491727 4.159126 6.818421 4.215541 4.791897 22 C 6.646802 7.273682 1.367406 8.001196 8.542293 23 C 2.365359 2.384782 8.629905 1.386162 1.385113 24 C 7.890913 7.762431 1.475679 9.245005 9.135357 25 C 4.665999 4.190052 7.299456 5.279980 4.851735 26 C 9.115343 9.127092 2.510762 10.481137 10.494474 27 C 8.058936 7.517307 2.482092 9.366384 8.896018 28 C 10.301877 10.113296 3.780893 11.660627 11.493863 29 C 9.375989 8.681281 3.761776 10.665398 10.048620 30 C 10.420915 9.916490 4.270238 11.746656 11.294457 31 C 11.767711 11.135088 5.705980 13.078518 12.502729 32 H 2.754510 3.835469 4.311138 3.979369 4.804517 33 H 4.136648 4.474077 3.596606 5.461206 5.726630 34 H 2.925435 4.168191 4.666848 4.207799 5.167342 35 H 4.583827 3.832171 4.100555 5.607215 4.993644 36 H 3.406249 2.990211 5.353786 4.191226 3.845322 37 H 4.579326 4.618822 4.323581 5.545396 5.575151 38 H 3.999818 2.888774 4.900300 5.050709 4.202140 39 H 3.348938 1.083057 6.579384 3.865514 2.147202 40 H 2.151803 3.864851 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897323 3.398483 1.083084 42 H 3.389142 4.640285 7.065906 4.039956 5.153818 43 H 7.562942 8.310612 2.211318 8.906863 9.566118 44 H 5.551153 4.730326 8.029479 6.047646 5.283388 45 H 9.255999 9.530181 2.741044 10.622079 10.870131 46 H 7.278564 6.543909 2.668203 8.543992 7.914401 47 H 11.243193 11.149537 4.656573 12.609542 12.527825 48 H 9.700013 8.750818 4.629251 10.935664 10.086048 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793920 8.835903 0.000000 24 C 7.817023 2.539588 9.776607 0.000000 25 C 2.088616 7.704323 5.338454 7.997337 0.000000 26 C 8.938973 3.035940 11.084366 1.399933 9.195468 27 C 7.884293 3.763272 9.710479 1.399827 7.702771 28 C 9.965326 4.416114 12.180643 2.421252 10.009231 29 C 9.027881 4.946908 10.939485 2.420815 8.652394 30 C 10.006995 5.211785 12.117218 2.794779 9.764409 31 C 11.236793 6.623737 13.388195 4.230547 10.841775 32 H 4.831079 4.224016 4.836636 5.693119 5.969586 33 H 3.243406 3.829518 6.113361 4.585543 3.882363 34 H 2.647156 4.489159 5.156200 5.921513 4.135069 35 H 6.336590 4.874078 5.750340 4.904308 6.507994 36 H 6.022261 5.793397 4.349334 6.405500 6.493222 37 H 6.910318 4.662599 5.961424 5.391950 7.551028 38 H 3.710296 5.646820 5.099103 5.568634 3.194237 39 H 4.615892 7.252671 3.371002 7.380097 4.214295 40 H 4.697710 8.506259 2.160709 9.964716 6.002084 41 H 5.603710 9.413094 2.143075 9.806589 5.336391 42 H 1.080393 6.910506 4.872199 8.184706 3.148067 43 H 7.604666 1.079786 9.805187 2.944074 8.506728 44 H 3.132449 8.545037 5.901551 8.591577 1.080254 45 H 9.156178 2.749301 11.340008 2.161333 9.637440 46 H 7.197639 4.021169 8.793294 2.144979 6.899029 47 H 10.865007 5.081478 13.177748 3.404590 10.970326 48 H 9.296415 5.885197 11.079633 3.404221 8.682650 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454244 2.455531 1.435768 32 H 6.807075 6.140806 8.074821 7.519129 8.387943 33 H 5.726481 4.789506 6.796214 6.024991 6.925618 34 H 6.986972 6.324496 8.191584 7.632489 8.477380 35 H 6.201695 4.737550 7.149401 5.917438 7.029273 36 H 7.666860 6.402982 8.731529 7.639932 8.721940 37 H 6.497225 5.641543 7.608492 6.888030 7.781208 38 H 6.926359 5.151296 7.762812 6.223349 7.459311 39 H 8.772863 6.957401 9.651405 8.028815 9.322655 40 H 11.143023 10.193597 12.371245 11.519811 12.545814 41 H 11.188280 9.440390 12.115176 10.514602 11.810773 42 H 9.238848 8.418542 10.348197 9.620547 10.522975 43 H 2.934095 4.300163 4.263565 5.301775 5.288123 44 H 9.792676 8.146994 10.498765 8.976938 10.127243 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238672 3.322209 0.000000 34 H 9.840979 2.599018 1.779351 0.000000 35 H 8.278153 3.058740 4.261115 4.720129 0.000000 36 H 10.008276 2.496809 4.737950 4.537817 1.776506 37 H 9.099725 2.478569 4.893225 4.857080 1.774729 38 H 8.624280 4.034605 2.557301 3.475649 3.466693 39 H 10.472432 4.285686 4.507774 4.622803 3.501451 40 H 13.904326 4.514578 6.141126 4.681957 6.487707 41 H 12.955637 5.777839 6.575303 6.168838 5.545166 42 H 11.801519 4.751533 3.639205 2.544054 6.733991 43 H 6.629019 5.160645 4.661203 5.263384 5.932396 44 H 11.108847 6.907169 4.771610 5.186596 7.116749 45 H 4.584771 6.835424 5.986983 7.042422 6.638838 46 H 4.601055 5.573718 4.243865 5.789870 3.927058 47 H 2.673484 8.952193 7.713035 9.050991 8.152399 48 H 2.675298 8.048724 6.475224 8.136718 6.159153 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807586 0.000000 39 H 3.114146 4.662159 2.413486 0.000000 40 H 5.007828 6.207928 6.026108 4.947820 0.000000 41 H 4.500174 6.268609 4.752599 2.497633 4.296163 42 H 6.248681 7.041141 4.525521 5.267199 4.289672 43 H 6.833327 5.630703 6.634520 8.310793 9.344197 44 H 7.180124 8.307862 3.719404 4.592649 6.800008 45 H 7.953065 6.665717 7.481930 9.286299 11.196327 46 H 5.601863 5.076289 4.192830 5.928580 9.423359 47 H 9.703382 8.498847 8.809619 10.713109 13.283102 48 H 7.904882 7.330877 6.277391 7.993173 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055580 0.000000 43 H 10.456069 7.579675 0.000000 44 H 5.570340 4.163438 9.350242 0.000000 45 H 11.633132 9.333738 2.299869 10.316084 0.000000 46 H 8.415273 7.800375 4.763204 7.314321 4.292756 47 H 13.169172 11.201599 4.722874 11.469466 2.457479 48 H 10.449409 9.982951 6.317880 8.884007 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411537141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989827254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000174 -0.000001715 -0.000001126 2 9 0.000000139 -0.000001335 -0.000000458 3 9 -0.000000203 0.000000993 -0.000000266 4 8 -0.000000026 0.000000724 0.000000214 5 7 0.000000045 -0.000000427 0.000001697 6 7 0.000000031 -0.000000122 -0.000000750 7 7 -0.000000353 0.000000011 0.000002188 8 7 -0.000000060 -0.000000246 0.000002518 9 7 -0.000000235 0.000001235 0.000000356 10 6 -0.000000093 0.000000191 0.000000137 11 6 0.000000023 -0.000000187 -0.000001085 12 6 0.000000033 -0.000000666 0.000000662 13 6 -0.000000060 0.000000175 -0.000000042 14 6 -0.000000045 0.000000716 -0.000001606 15 6 -0.000000004 -0.000000802 -0.000001061 16 6 0.000000181 -0.000000335 -0.000000425 17 6 0.000000028 0.000001218 0.000000136 18 6 0.000000162 -0.000000736 -0.000000647 19 6 -0.000000088 -0.000000265 -0.000000435 20 6 -0.000000122 0.000001537 -0.000000021 21 6 0.000000307 -0.000001197 0.000001843 22 6 0.000000143 -0.000001746 -0.000001121 23 6 0.000000068 0.000000639 -0.000000006 24 6 -0.000000052 -0.000000331 -0.000000605 25 6 0.000000140 0.000000437 0.000002956 26 6 -0.000000053 -0.000000909 -0.000000813 27 6 -0.000000080 0.000000498 0.000000113 28 6 0.000000007 -0.000000444 -0.000000428 29 6 -0.000000154 0.000000922 0.000000034 30 6 -0.000000163 0.000000433 -0.000000024 31 6 0.000000424 0.000000838 0.000000045 32 1 0.000000005 -0.000000784 -0.000001212 33 1 0.000000099 -0.000000866 0.000000859 34 1 0.000000117 -0.000001314 0.000000421 35 1 -0.000000061 0.000001178 -0.000001483 36 1 -0.000000079 0.000000905 -0.000001757 37 1 0.000000021 0.000000366 -0.000002408 38 1 -0.000000113 0.000000961 0.000000878 39 1 -0.000000115 0.000001895 0.000000247 40 1 0.000000080 -0.000000765 -0.000000518 41 1 -0.000000168 0.000002228 0.000000133 42 1 0.000000044 -0.000001634 0.000001811 43 1 0.000000124 -0.000002280 -0.000001038 44 1 -0.000000082 0.000000833 0.000003331 45 1 0.000000119 -0.000001555 -0.000000964 46 1 -0.000000095 0.000000907 -0.000000058 47 1 0.000000083 -0.000000832 -0.000000604 48 1 -0.000000093 0.000001650 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000000923 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 0.000000079 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= 3.64D-11 DEPred=-4.59D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.27231725D-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= 2.86041025D-03 Quartic linear search produced a step of -0.75290. Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.794450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716874 2.594892 2 9 0 -3.549010 -0.961889 1.776665 3 9 0 -6.994115 -0.947360 -1.385854 4 8 0 -0.814754 0.224924 -1.275980 5 7 0 -2.101898 2.015407 0.698678 6 7 0 1.550926 -1.060917 0.252291 7 7 0 -1.836191 2.723539 -0.423192 8 7 0 -3.642085 3.569140 0.631590 9 7 0 8.616246 1.014765 -1.665538 10 6 0 -1.510496 -0.227560 -0.142387 11 6 0 -0.881038 -1.589887 0.279217 12 6 0 -1.350829 0.812437 0.994241 13 6 0 -2.997674 -0.432036 -0.467442 14 6 0 -0.814498 -2.562926 -0.902292 15 6 0 0.484312 -1.420836 0.894332 16 6 0 -3.942819 -0.785186 0.493558 17 6 0 -3.470379 -0.263536 -1.768782 18 6 0 2.651574 -0.990973 1.079624 19 6 0 -5.287141 -0.963910 0.218991 20 6 0 -4.810645 -0.433413 -2.097494 21 6 0 -3.185541 2.525994 1.302935 22 6 0 2.407048 -1.309684 2.386693 23 6 0 -5.697946 -0.780531 -1.092137 24 6 0 3.945296 -0.575425 0.504097 25 6 0 -2.786447 3.642800 -0.416305 26 6 0 5.143789 -0.717365 1.213520 27 6 0 3.978002 -0.023372 -0.781859 28 6 0 6.346647 -0.308195 0.660818 29 6 0 5.176105 0.387216 -1.344896 30 6 0 6.366441 0.247983 -0.623222 31 6 0 7.610789 0.671985 -1.200501 32 1 0 -1.537710 -2.008209 1.047573 33 1 0 -0.294331 1.072312 1.085257 34 1 0 -1.710224 0.424358 1.946356 35 1 0 -0.148925 -2.172584 -1.672748 36 1 0 -1.807666 -2.710413 -1.333202 37 1 0 -0.435148 -3.531225 -0.567382 38 1 0 -0.997091 1.175211 -1.371440 39 1 0 -2.754338 0.001189 -2.537038 40 1 0 -5.985197 -1.234274 1.000773 41 1 0 -5.166157 -0.300256 -3.111866 42 1 0 -3.593493 2.113633 2.214408 43 1 0 3.090656 -1.315299 3.222507 44 1 0 -2.856891 4.391243 -1.192076 45 1 0 5.146232 -1.162930 2.202317 46 1 0 3.049897 0.079726 -1.331652 47 1 0 7.271344 -0.422559 1.214921 48 1 0 5.194716 0.816578 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443017 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605405 4.266535 6.290535 0.000000 5 N 5.066730 3.481448 6.087451 2.960041 0.000000 6 N 2.560455 5.323802 8.701388 3.096037 4.796473 7 N 5.960384 4.621201 6.403624 2.830840 1.353013 8 N 7.148899 4.674407 5.975363 4.776652 2.188781 9 N 9.351761 12.796459 15.735677 9.472030 11.021316 10 C 3.851079 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123268 6.368282 2.390935 3.829437 12 C 3.658206 2.931282 6.372474 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855211 14 C 3.924388 4.149419 6.405588 2.812783 5.018130 15 C 1.746808 4.154133 7.832643 3.017673 4.305174 16 C 5.227561 1.353762 3.587325 3.733146 3.357735 17 C 6.243758 3.614426 3.609843 2.744776 3.626939 18 C 2.535818 6.239708 9.955893 4.363795 5.637281 19 C 6.533468 2.333978 2.342982 4.863179 4.387734 20 C 7.389970 4.108542 2.353320 4.132244 4.599197 21 C 5.931050 3.538624 5.813692 4.191224 1.341681 22 C 1.716823 5.997310 10.136334 5.113727 5.851172 23 C 7.488395 3.588989 1.339461 4.989019 4.894472 24 C 3.983694 7.611399 11.107699 5.144638 6.581703 25 C 7.093367 5.156915 6.301910 4.038378 2.088110 26 C 4.710919 8.714452 12.415248 6.526082 7.760998 27 C 4.967477 8.005171 11.027508 4.824554 6.581321 28 C 6.084588 9.979802 13.511970 7.437813 8.762332 29 C 6.286457 9.364392 12.243244 5.993452 7.732821 30 C 6.762838 10.273237 13.435584 7.210837 8.751226 31 C 8.194578 11.665084 14.695574 8.437733 9.987390 32 H 2.779034 2.381530 6.067893 3.302794 4.077931 33 H 3.339747 3.899865 7.421090 2.562098 2.075131 34 H 3.327054 2.309027 6.395682 3.350387 2.059502 35 H 4.385493 4.992475 6.959893 2.519682 5.193942 36 H 4.792729 3.969998 5.478174 3.099250 5.152522 37 H 3.834290 4.668209 7.096922 3.841206 5.928414 38 H 5.211157 4.581489 6.361590 0.972319 2.492371 39 H 6.448617 4.490774 4.494517 2.324287 3.866861 40 H 6.940275 2.571228 2.606957 5.834925 5.072643 41 H 8.342754 5.191402 2.596015 4.751948 5.410382 42 H 5.805438 3.106837 5.822011 4.844731 2.128836 43 H 2.454235 6.804449 11.093917 6.153121 6.665278 44 H 8.042150 6.160233 6.756838 4.640644 3.128827 45 H 4.446119 8.707974 12.661338 7.039747 8.055938 46 H 4.891284 7.368321 10.096535 3.867778 5.866011 47 H 6.788082 10.848340 14.510092 8.485800 9.698858 48 H 7.106961 9.826709 12.352726 6.131584 7.994530 6 7 8 9 10 6 N 0.000000 7 N 5.123568 0.000000 8 N 6.967687 2.255850 0.000000 9 N 7.609551 10.663806 12.730605 0.000000 10 C 3.197274 2.982267 4.422403 10.315729 0.000000 11 C 2.488973 4.473403 5.862005 10.038162 1.558814 12 C 3.532723 2.428375 3.602885 10.317846 1.548875 13 C 4.647932 3.362834 4.199112 11.764855 1.535959 14 C 3.030565 5.405562 6.924613 10.115402 2.552606 15 C 1.295926 4.929142 6.480435 8.866422 2.545181 16 C 5.505949 4.193979 4.366880 12.869795 2.575183 17 C 5.471203 3.661120 4.525558 12.154474 2.547077 18 C 1.378694 6.016319 7.784954 6.865581 4.404423 19 C 6.838836 5.091045 4.839937 14.169360 3.864693 20 C 6.810642 4.649409 4.983358 13.511670 3.841328 21 C 6.033565 2.199837 1.321850 12.262864 3.532251 22 C 2.313115 6.493645 7.967140 7.770314 4.786898 23 C 7.377822 5.257295 5.110522 14.437728 4.329266 24 C 2.456036 6.720760 8.646503 5.390158 5.504963 25 C 6.433101 1.322148 1.354853 11.768117 4.084455 26 C 3.735057 7.952281 9.793077 4.831894 6.808664 27 C 2.834901 6.440420 8.542231 4.834452 5.529397 28 C 4.871593 8.793482 10.714912 3.509022 7.898502 29 C 4.217821 7.448505 9.580794 3.511581 6.821628 30 C 5.066451 8.570388 10.619568 2.595380 7.905914 31 C 6.468037 9.698377 11.763386 1.159612 9.226410 32 H 3.327087 4.964039 5.975639 10.936278 2.141834 33 H 2.940999 2.716487 4.200883 9.325694 2.162368 34 H 3.963710 3.304068 3.917953 10.955836 2.197211 35 H 2.798405 5.327314 7.104895 9.326707 2.824712 36 H 4.063836 5.509697 6.830687 11.074535 2.769640 37 H 3.273954 6.411379 7.882713 10.188214 3.500170 38 H 3.758877 2.000146 4.091335 9.619173 1.934405 39 H 5.238676 3.566865 4.853717 11.448888 2.708103 40 H 7.575186 5.908148 5.357169 15.012313 4.726864 41 H 7.550853 5.240323 5.595399 13.920337 4.710303 42 H 6.355527 3.227542 2.150854 12.858429 3.921039 43 H 3.355244 7.340106 8.712083 7.736558 5.803127 44 H 7.158288 2.101011 2.148986 11.969028 4.924223 45 H 4.091360 8.411431 10.104166 5.634151 7.119310 46 H 2.461068 5.629289 7.798266 5.654204 4.722918 47 H 5.835866 9.773870 11.635156 3.488797 8.888252 48 H 4.850069 7.532931 9.720965 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908652 3.081565 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173009 3.085692 1.393390 3.859423 4.490451 17 C 3.557836 3.644792 1.394750 3.618246 4.906231 18 C 3.671335 4.390765 5.883862 4.291000 2.217238 19 C 4.450754 4.387593 2.448620 4.880436 5.828768 20 C 4.735821 4.804300 2.438019 4.683218 6.161379 21 C 4.826925 2.529375 3.452458 6.031747 5.404835 22 C 3.915543 4.534751 6.174737 4.771414 2.436475 23 C 5.073290 5.078183 2.793414 5.202023 6.525056 24 C 4.936923 5.496848 7.012081 5.346375 3.584050 25 C 5.612072 3.472981 4.080627 6.529610 6.168958 26 C 6.158958 6.675960 8.318081 6.586648 4.723080 27 C 5.214415 5.678869 6.994707 5.425117 4.119271 28 C 7.350360 7.785764 9.413004 7.668711 5.971556 29 C 6.575383 6.946456 8.261462 6.692276 5.504191 30 C 7.531143 7.905128 9.390066 7.716539 6.299791 31 C 8.911609 9.227526 10.690918 9.029897 7.717183 32 H 1.093884 2.827333 2.628895 2.152375 2.111176 33 H 2.842750 1.091791 3.461502 4.175629 2.618878 34 H 2.743006 1.089171 2.866594 4.223859 3.054092 35 H 2.164646 4.179444 3.549316 1.090393 2.748820 36 H 2.171201 4.246901 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726858 38 H 3.222406 2.419335 2.720806 3.771883 3.750697 39 H 3.737923 3.885601 2.128408 3.606946 4.928012 40 H 5.167160 5.066205 3.424111 5.667724 6.473074 41 H 5.614699 5.714450 3.422377 5.379483 7.016632 42 H 4.981810 2.865564 3.745364 6.269516 5.555498 43 H 4.951031 5.405481 7.173817 5.815562 3.496365 44 H 6.468586 4.456013 4.879439 7.253675 7.021181 45 H 6.341024 6.897342 8.601454 6.865048 4.848798 46 H 4.564510 5.031206 6.130405 4.701224 3.713343 47 H 8.288518 8.712966 10.405920 8.628129 6.867543 48 H 7.040396 7.345927 8.495969 7.042674 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791237 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129555 2.423753 0.000000 21 C 3.491772 4.159093 6.818420 4.215577 4.791865 22 C 6.646794 7.273689 1.367406 8.001190 8.542300 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890910 7.762441 1.475678 9.245004 9.135368 25 C 4.666059 4.190039 7.299434 5.280043 4.851730 26 C 9.115338 9.127102 2.510762 10.481134 10.494484 27 C 8.058936 7.517319 2.482092 9.366386 8.896030 28 C 10.301874 10.113306 3.780892 11.660626 11.493874 29 C 9.375991 8.681293 3.761776 10.665402 10.048632 30 C 10.420915 9.916501 4.270238 11.746658 11.294469 31 C 11.767712 11.135100 5.705981 13.078521 12.502741 32 H 2.754499 3.835485 4.311137 3.979364 4.804532 33 H 4.136649 4.474071 3.596601 5.461206 5.726622 34 H 2.925423 4.168165 4.666869 4.207780 5.167312 35 H 4.583818 3.832199 4.100555 5.607212 4.993672 36 H 3.406234 2.990243 5.353786 4.191220 3.845355 37 H 4.579310 4.618851 4.323582 5.545387 5.575182 38 H 3.999835 2.888777 4.900288 5.050726 4.202145 39 H 3.348938 1.083057 6.579401 3.865514 2.147202 40 H 2.151803 3.864851 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897337 3.398482 1.083084 42 H 3.389175 4.640248 7.065917 4.039977 5.153776 43 H 7.562933 8.310617 2.211318 8.906855 9.566122 44 H 5.551217 4.730320 8.029449 6.047718 5.283393 45 H 9.255992 9.530190 2.741044 10.622074 10.870141 46 H 7.278567 6.543922 2.668203 8.543996 7.914414 47 H 11.243189 11.149547 4.656573 12.609539 12.527836 48 H 9.700017 8.750830 4.629251 10.935670 10.086061 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793918 8.835904 0.000000 24 C 7.817018 2.539588 9.776612 0.000000 25 C 2.088616 7.704304 5.338486 7.997308 0.000000 26 C 8.938966 3.035939 11.084370 1.399933 9.195435 27 C 7.884287 3.763272 9.710486 1.399827 7.702742 28 C 9.965317 4.416114 12.180648 2.421252 10.009194 29 C 9.027874 4.946908 10.939493 2.420815 8.652361 30 C 10.006986 5.211785 12.117226 2.794780 9.764372 31 C 11.236783 6.623737 13.388203 4.230547 10.841736 32 H 4.831103 4.224015 4.836643 5.693118 5.969605 33 H 3.243404 3.829503 6.113356 4.585545 3.882363 34 H 2.647155 4.489179 5.156173 5.921535 4.135069 35 H 6.336589 4.874079 5.750353 4.904306 6.507985 36 H 6.022268 5.793399 4.349349 6.405498 6.493230 37 H 6.910329 4.662604 5.961437 5.391949 7.551031 38 H 3.710284 5.646806 5.099115 5.568622 3.194226 39 H 4.615839 7.252684 3.371002 7.380114 4.214246 40 H 4.697765 8.506247 2.160709 9.964711 6.002163 41 H 5.603660 9.413105 2.143075 9.806604 5.336363 42 H 1.080393 6.910519 4.872181 8.184713 3.148067 43 H 7.604666 1.079786 9.805185 2.944075 8.506706 44 H 3.132450 8.545011 5.901596 8.591538 1.080254 45 H 9.156172 2.749301 11.340011 2.161333 9.637407 46 H 7.197636 4.021169 8.793302 2.144979 6.899005 47 H 10.864997 5.081477 13.177752 3.404590 10.970288 48 H 9.296408 5.885197 11.079643 3.404221 8.682618 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726478 4.789517 6.796215 6.025004 6.925627 34 H 6.986993 6.324519 8.191606 7.632512 8.477403 35 H 6.201695 4.737544 7.149401 5.917432 7.029270 36 H 7.666861 6.402978 8.731528 7.639927 8.721938 37 H 6.497227 5.641536 7.608492 6.888023 7.781205 38 H 6.926346 5.151287 7.762799 6.223342 7.459301 39 H 8.772879 6.957418 9.651421 8.028832 9.322671 40 H 11.143016 10.193596 12.371240 11.519811 12.545812 41 H 11.188295 9.440406 12.115192 10.514618 11.810789 42 H 9.238854 8.418547 10.348201 9.620551 10.522978 43 H 2.934095 4.300163 4.263565 5.301776 5.288124 44 H 9.792632 8.146954 10.498716 8.976892 10.127193 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238682 3.322202 0.000000 34 H 9.841002 2.599029 1.779351 0.000000 35 H 8.278149 3.058739 4.261113 4.720135 0.000000 36 H 10.008273 2.496809 4.737946 4.537817 1.776506 37 H 9.099721 2.478568 4.893220 4.857091 1.774729 38 H 8.624271 4.034607 2.557306 3.475645 3.466684 39 H 10.472448 4.285709 4.507766 4.622777 3.501495 40 H 13.904326 4.514566 6.141126 4.681943 6.487697 41 H 12.955653 5.777860 6.575293 6.168805 5.545205 42 H 11.801521 4.751561 3.639203 2.544053 6.733995 43 H 6.629020 5.160643 4.661187 5.263403 5.932398 44 H 11.108793 6.907188 4.771609 5.186596 7.116737 45 H 4.584772 6.835423 5.986974 7.042441 6.638841 46 H 4.601056 5.573717 4.243882 5.789892 3.927048 47 H 2.673484 8.952191 7.713034 9.051012 8.152399 48 H 2.675298 8.048723 6.475242 8.136740 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807580 0.000000 39 H 3.114192 4.662203 2.413475 0.000000 40 H 5.007813 6.207909 6.026128 4.947820 0.000000 41 H 4.500218 6.268653 4.752600 2.497633 4.296163 42 H 6.248691 7.041159 4.525510 5.267147 4.289714 43 H 6.833329 5.630709 6.634505 8.310804 9.344184 44 H 7.180132 8.307862 3.719394 4.592604 6.800098 45 H 7.953068 6.665722 7.481915 9.286316 11.196317 46 H 5.601856 5.076279 4.192824 5.928597 9.423360 47 H 9.703382 8.498849 8.809605 10.713125 13.283096 48 H 7.904874 7.330868 6.277386 7.993188 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055521 0.000000 43 H 10.456078 7.579689 0.000000 44 H 5.570321 4.163439 9.350212 0.000000 45 H 11.633147 9.333745 2.299868 10.316041 0.000000 46 H 8.415289 7.800381 4.763205 7.314287 4.292755 47 H 13.169187 11.201603 4.722874 11.469414 2.457479 48 H 10.449425 9.982954 6.317881 8.883961 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6404364272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5982655224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000004 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1604 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000151 -0.000001857 -0.000001210 2 9 0.000000124 -0.000001325 -0.000000390 3 9 -0.000000023 0.000000959 -0.000000208 4 8 0.000000095 0.000001031 0.000000433 5 7 0.000000125 -0.000000451 0.000001552 6 7 0.000000089 -0.000000201 -0.000000830 7 7 0.000000053 0.000000330 0.000002031 8 7 -0.000000042 -0.000000534 0.000002877 9 7 -0.000000086 0.000001215 0.000000332 10 6 -0.000000024 0.000000060 -0.000000128 11 6 -0.000000044 -0.000000280 -0.000000992 12 6 -0.000000031 -0.000000837 0.000000766 13 6 -0.000000099 0.000000567 -0.000000201 14 6 -0.000000036 0.000000550 -0.000001758 15 6 -0.000000077 -0.000000671 -0.000000889 16 6 -0.000000016 -0.000000167 -0.000000318 17 6 -0.000000062 0.000000945 0.000000035 18 6 0.000000095 -0.000000761 -0.000000717 19 6 0.000000093 -0.000000212 -0.000000232 20 6 -0.000000013 0.000001480 0.000000035 21 6 -0.000000080 -0.000000896 0.000002067 22 6 0.000000118 -0.000001672 -0.000000965 23 6 -0.000000184 0.000000730 -0.000000335 24 6 0.000000022 -0.000000359 -0.000000531 25 6 0.000000006 0.000000104 0.000002758 26 6 0.000000067 -0.000000880 -0.000000653 27 6 -0.000000048 0.000000553 -0.000000211 28 6 0.000000026 -0.000000542 -0.000000277 29 6 -0.000000203 0.000000936 0.000000039 30 6 -0.000000041 0.000000489 -0.000000159 31 6 0.000000038 0.000000833 0.000000138 32 1 0.000000058 -0.000000704 -0.000001254 33 1 0.000000041 -0.000000695 0.000000783 34 1 0.000000199 -0.000001487 0.000000490 35 1 -0.000000087 0.000001164 -0.000001457 36 1 -0.000000019 0.000000916 -0.000001720 37 1 -0.000000017 0.000000396 -0.000002384 38 1 -0.000000162 0.000000888 0.000000890 39 1 -0.000000137 0.000001771 0.000000267 40 1 0.000000013 -0.000000725 -0.000000475 41 1 -0.000000171 0.000002154 0.000000116 42 1 0.000000129 -0.000001561 0.000001724 43 1 0.000000161 -0.000002264 -0.000001039 44 1 -0.000000059 0.000000813 0.000003305 45 1 0.000000119 -0.000001538 -0.000001045 46 1 -0.000000035 0.000000924 -0.000000016 47 1 0.000000089 -0.000000841 -0.000000591 48 1 -0.000000114 0.000001652 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000048 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.50D-11 DEPred=-2.79D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.17355646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041074D-03 Quartic linear search produced a step of -0.70351. Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 -0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 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3.13928 -0.00000 -0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 -0.00000 0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00997 0.00000 -0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 -0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.529535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716878 2.594893 2 9 0 -3.549015 -0.961844 1.776666 3 9 0 -6.994107 -0.947349 -1.385868 4 8 0 -0.814744 0.224928 -1.275978 5 7 0 -2.101899 2.015406 0.698688 6 7 0 1.550926 -1.060917 0.252292 7 7 0 -1.836210 2.723539 -0.423186 8 7 0 -3.642110 3.569116 0.631607 9 7 0 8.616244 1.014767 -1.665541 10 6 0 -1.510490 -0.227556 -0.142387 11 6 0 -0.881039 -1.589884 0.279220 12 6 0 -1.350819 0.812441 0.994242 13 6 0 -2.997668 -0.432026 -0.467446 14 6 0 -0.814502 -2.562928 -0.902285 15 6 0 0.484312 -1.420836 0.894333 16 6 0 -3.942819 -0.785158 0.493555 17 6 0 -3.470366 -0.263548 -1.768791 18 6 0 2.651575 -0.990976 1.079624 19 6 0 -5.287140 -0.963881 0.218985 20 6 0 -4.810631 -0.433424 -2.097507 21 6 0 -3.185547 2.525978 1.302950 22 6 0 2.407051 -1.309689 2.386692 23 6 0 -5.697939 -0.780521 -1.092148 24 6 0 3.945297 -0.575427 0.504096 25 6 0 -2.786479 3.642787 -0.416293 26 6 0 5.143791 -0.717369 1.213517 27 6 0 3.978002 -0.023372 -0.781859 28 6 0 6.346648 -0.308198 0.660815 29 6 0 5.176104 0.387216 -1.344897 30 6 0 6.366441 0.247982 -0.623225 31 6 0 7.610789 0.671984 -1.200504 32 1 0 -1.537713 -2.008199 1.047577 33 1 0 -0.294322 1.072324 1.085243 34 1 0 -1.710197 0.424358 1.946361 35 1 0 -0.148931 -2.172589 -1.672745 36 1 0 -1.807671 -2.710416 -1.333193 37 1 0 -0.435152 -3.531225 -0.567373 38 1 0 -0.997096 1.175211 -1.371447 39 1 0 -2.754319 0.001163 -2.537047 40 1 0 -5.985202 -1.234230 1.000767 41 1 0 -5.166138 -0.300282 -3.111883 42 1 0 -3.593487 2.113612 2.214426 43 1 0 3.090659 -1.315305 3.222506 44 1 0 -2.856937 4.391228 -1.192065 45 1 0 5.146234 -1.162936 2.202314 46 1 0 3.049896 0.079727 -1.331651 47 1 0 7.271346 -0.422563 1.214918 48 1 0 5.194714 0.816579 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605405 4.266533 6.290535 0.000000 5 N 5.066731 3.481408 6.087445 2.960048 0.000000 6 N 2.560455 5.323808 8.701383 3.096031 4.796474 7 N 5.960392 4.621158 6.403599 2.830848 1.353013 8 N 7.148896 4.674337 5.975328 4.776659 2.188781 9 N 9.351761 12.796458 15.735666 9.472020 11.021318 10 C 3.851080 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123280 6.368279 2.390937 3.829434 12 C 3.658207 2.931270 6.372479 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418774 2.855204 14 C 3.924385 4.149435 6.405581 2.812790 5.018131 15 C 1.746808 4.154144 7.832641 3.017671 4.305174 16 C 5.227570 1.353762 3.587325 3.733145 3.357710 17 C 6.243755 3.614425 3.609843 2.744777 3.626953 18 C 2.535818 6.239715 9.955890 4.363789 5.637283 19 C 6.533475 2.333978 2.342982 4.863179 4.387713 20 C 7.389968 4.108542 2.353320 4.132244 4.599206 21 C 5.931043 3.538562 5.813679 4.191229 1.341681 22 C 1.716823 5.997320 10.136334 5.113723 5.851174 23 C 7.488397 3.588989 1.339461 4.989019 4.894466 24 C 3.983694 7.611403 11.107693 5.144631 6.581706 25 C 7.093372 5.156856 6.301869 4.038385 2.088110 26 C 4.710919 8.714458 12.415243 6.526075 7.761001 27 C 4.967477 8.005171 11.027499 4.824544 6.581324 28 C 6.084588 9.979806 13.511964 7.437805 8.762335 29 C 6.286457 9.364391 12.243234 5.993442 7.732824 30 C 6.762838 10.273238 13.435575 7.210828 8.751230 31 C 8.194578 11.665083 14.695564 8.437723 9.987393 32 H 2.779034 2.381547 6.067891 3.302794 4.077919 33 H 3.339764 3.899864 7.421091 2.562086 2.075130 34 H 3.327038 2.309027 6.395705 3.350385 2.059503 35 H 4.385493 4.992486 6.959882 2.519686 5.193946 36 H 4.792726 3.970013 5.478166 3.099262 5.152524 37 H 3.834283 4.668231 7.096919 3.841211 5.928412 38 H 5.211168 4.581475 6.361573 0.972319 2.492384 39 H 6.448610 4.490773 4.494518 2.324288 3.866886 40 H 6.940286 2.571228 2.606956 5.834924 5.072615 41 H 8.342749 5.191402 2.596015 4.751949 5.410399 42 H 5.805422 3.106774 5.822011 4.844735 2.128836 43 H 2.454235 6.804459 11.093918 6.153118 6.665280 44 H 8.042158 6.160172 6.756785 4.640651 3.128827 45 H 4.446119 8.707983 12.661335 7.039740 8.055940 46 H 4.891284 7.368319 10.096525 3.867768 5.866014 47 H 6.788082 10.848345 14.510087 8.485792 9.698861 48 H 7.106961 9.826705 12.352714 6.131574 7.994533 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609551 10.663824 12.730626 0.000000 10 C 3.197270 2.982264 4.422396 10.315722 0.000000 11 C 2.488973 4.473403 5.861994 10.038162 1.558813 12 C 3.532717 2.428374 3.602884 10.317836 1.548875 13 C 4.647928 3.362817 4.199091 11.764846 1.535959 14 C 3.030567 5.405566 6.924605 10.115406 2.552608 15 C 1.295926 4.929150 6.480432 8.866422 2.545181 16 C 5.505950 4.193944 4.366828 12.869790 2.575183 17 C 5.471193 3.661121 4.525563 12.154460 2.547077 18 C 1.378694 6.016334 7.784962 6.865582 4.404419 19 C 6.838836 5.091009 4.839881 14.169354 3.864693 20 C 6.810633 4.649402 4.983355 13.511656 3.841328 21 C 6.033563 2.199837 1.321850 12.262870 3.532246 22 C 2.313115 6.493658 7.967145 7.770314 4.786897 23 C 7.377817 5.257271 5.110490 14.437717 4.329266 24 C 2.456036 6.720777 8.646515 5.390158 5.504958 25 C 6.433112 1.322148 1.354853 11.768144 4.084449 26 C 3.735057 7.952298 9.793090 4.831895 6.808660 27 C 2.834901 6.440437 8.542245 4.834451 5.529391 28 C 4.871594 8.793500 10.714929 3.509022 7.898497 29 C 4.217821 7.448523 9.580811 3.511581 6.821621 30 C 5.066451 8.570407 10.619586 2.595381 7.905908 31 C 6.468037 9.698396 11.763406 1.159612 9.226403 32 H 3.327088 4.964029 5.975614 10.936279 2.141833 33 H 2.940997 2.716484 4.200886 9.325680 2.162366 34 H 3.963690 3.304068 3.917955 10.955812 2.197213 35 H 2.798409 5.327324 7.104894 9.326714 2.824711 36 H 4.063839 5.509700 6.830675 11.074541 2.769645 37 H 3.273954 6.411383 7.882701 10.188218 3.500171 38 H 3.758885 2.000158 4.091345 9.619176 1.934403 39 H 5.238661 3.566884 4.853743 11.448871 2.708103 40 H 7.575188 5.908105 5.357097 15.012309 4.726863 41 H 7.550841 5.240325 5.595410 13.920320 4.710303 42 H 6.355517 3.227543 2.150854 12.858427 3.921034 43 H 3.355244 7.340120 8.712089 7.736558 5.803127 44 H 7.158303 2.101010 2.148986 11.969066 4.924216 45 H 4.091360 8.411448 10.104178 5.634152 7.119307 46 H 2.461067 5.629305 7.798279 5.654204 4.722911 47 H 5.835867 9.773889 11.635173 3.488798 8.888247 48 H 4.850069 7.532948 9.720983 3.493037 7.133046 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892268 3.867347 2.493818 0.000000 16 C 3.173014 3.085688 1.393390 3.859430 4.490456 17 C 3.557827 3.644803 1.394750 3.618230 4.906223 18 C 3.671335 4.390759 5.883859 4.291001 2.217238 19 C 4.450757 4.387593 2.448620 4.880439 5.828770 20 C 4.735813 4.804309 2.438019 4.683203 6.161373 21 C 4.826914 2.529375 3.452446 6.031739 5.404829 22 C 3.915543 4.534748 6.174737 4.771413 2.436475 23 C 5.073287 5.078189 2.793414 5.202016 6.525054 24 C 4.936923 5.496841 7.012076 5.346377 3.584050 25 C 5.612066 3.472980 4.080603 6.529607 6.168962 26 C 6.158958 6.675954 8.318077 6.586650 4.723080 27 C 5.214415 5.678860 6.994700 5.425121 4.119271 28 C 7.350360 7.785757 9.412999 7.668713 5.971556 29 C 6.575382 6.946446 8.261454 6.692280 5.504191 30 C 7.531143 7.905119 9.390059 7.716542 6.299791 31 C 8.911608 9.227516 10.690911 9.029901 7.717183 32 H 1.093884 2.827329 2.628894 2.152376 2.111176 33 H 2.842756 1.091791 3.461502 4.175633 2.618886 34 H 2.742998 1.089171 2.866608 4.223853 3.054075 35 H 2.164646 4.179445 3.549311 1.090393 2.748822 36 H 2.171201 4.246903 2.712318 1.092620 3.446458 37 H 2.164334 4.705797 4.022625 1.092554 2.726855 38 H 3.222409 2.419341 2.720794 3.771887 3.750705 39 H 3.737910 3.885613 2.128408 3.606924 4.928001 40 H 5.167166 5.066202 3.424111 5.667732 6.473080 41 H 5.614688 5.714462 3.422377 5.379463 7.016623 42 H 4.981795 2.865564 3.745359 6.269503 5.555485 43 H 4.951031 5.405478 7.173817 5.815561 3.496365 44 H 6.468581 4.456012 4.879411 7.253674 7.021188 45 H 6.341024 6.897336 8.601452 6.865048 4.848798 46 H 4.564510 5.031196 6.130397 4.701228 3.713343 47 H 8.288518 8.712959 10.405915 8.628131 6.867543 48 H 7.040395 7.345916 8.495959 7.042679 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791228 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129548 2.423753 0.000000 21 C 3.491733 4.159107 6.818419 4.215541 4.791874 22 C 6.646799 7.273684 1.367406 8.001194 8.542295 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890910 7.762431 1.475678 9.245003 9.135358 25 C 4.666009 4.190036 7.299449 5.279988 4.851717 26 C 9.115339 9.127092 2.510762 10.481135 10.494475 27 C 8.058933 7.517307 2.482092 9.366382 8.896018 28 C 10.301873 10.113295 3.780893 11.660625 11.493863 29 C 9.375986 8.681280 3.761776 10.665396 10.048619 30 C 10.420912 9.916489 4.270238 11.746654 11.294457 31 C 11.767708 11.135087 5.705981 13.078516 12.502728 32 H 2.754506 3.835477 4.311138 3.979368 4.804525 33 H 4.136649 4.474072 3.596602 5.461206 5.726624 34 H 2.925436 4.168185 4.666847 4.207798 5.167335 35 H 4.583820 3.832179 4.100558 5.607211 4.993653 36 H 3.406242 2.990228 5.353787 4.191222 3.845340 37 H 4.579321 4.618836 4.323580 5.545395 5.575169 38 H 3.999820 2.888767 4.900297 5.050710 4.202132 39 H 3.348938 1.083057 6.579388 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897327 3.398483 1.083084 42 H 3.389143 4.640266 7.065908 4.039952 5.153794 43 H 7.562939 8.310613 2.211318 8.906860 9.566119 44 H 5.551164 4.730311 8.029470 6.047656 5.283371 45 H 9.255995 9.530182 2.741044 10.622077 10.870133 46 H 7.278562 6.543909 2.668203 8.543989 7.914401 47 H 11.243190 11.149537 4.656573 12.609539 12.527826 48 H 9.700011 8.750816 4.629251 10.935662 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793906 8.835904 0.000000 24 C 7.817021 2.539588 9.776607 0.000000 25 C 2.088616 7.704316 5.338449 7.997327 0.000000 26 C 8.938969 3.035939 11.084366 1.399933 9.195456 27 C 7.884291 3.763272 9.710478 1.399827 7.702763 28 C 9.965322 4.416114 12.180642 2.421252 10.009218 29 C 9.027879 4.946908 10.939483 2.420815 8.652385 30 C 10.006992 5.211785 12.117217 2.794780 9.764397 31 C 11.236790 6.623737 13.388194 4.230547 10.841763 32 H 4.831080 4.224016 4.836640 5.693119 5.969588 33 H 3.243407 3.829513 6.113358 4.585540 3.882362 34 H 2.647157 4.489158 5.156196 5.921512 4.135070 35 H 6.336586 4.874081 5.750342 4.904310 6.507990 36 H 6.022259 5.793398 4.349342 6.405501 6.493224 37 H 6.910318 4.662600 5.961433 5.391949 7.551027 38 H 3.710295 5.646818 5.099100 5.568630 3.194236 39 H 4.615866 7.252674 3.371003 7.380099 4.214268 40 H 4.697716 8.506255 2.160709 9.964713 6.002098 41 H 5.603680 9.413098 2.143075 9.806592 5.336363 42 H 1.080393 6.910508 4.872181 8.184707 3.148067 43 H 7.604664 1.079786 9.805186 2.944074 8.506720 44 H 3.132449 8.545028 5.901547 8.591566 1.080254 45 H 9.156173 2.749301 11.340008 2.161333 9.637427 46 H 7.197639 4.021169 8.793293 2.144979 6.899025 47 H 10.865001 5.081478 13.177747 3.404590 10.970312 48 H 9.296414 5.885197 11.079631 3.404221 8.682643 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074822 7.519128 8.387943 33 H 5.726476 4.789506 6.796209 6.024990 6.925616 34 H 6.986970 6.324497 8.191582 7.632490 8.477379 35 H 6.201699 4.737550 7.149405 5.917438 7.029276 36 H 7.666863 6.402983 8.731531 7.639933 8.721942 37 H 6.497226 5.641539 7.608492 6.888027 7.781207 38 H 6.926355 5.151293 7.762807 6.223346 7.459307 39 H 8.772865 6.957402 9.651406 8.028815 9.322655 40 H 11.143019 10.193594 12.371242 11.519808 12.545811 41 H 11.188283 9.440391 12.115179 10.514602 11.810774 42 H 9.238847 8.418544 10.348196 9.620549 10.522975 43 H 2.934095 4.300163 4.263565 5.301776 5.288124 44 H 9.792662 8.146984 10.498749 8.976926 10.127228 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238670 3.322208 0.000000 34 H 9.840979 2.599019 1.779351 0.000000 35 H 8.278155 3.058740 4.261114 4.720129 0.000000 36 H 10.008278 2.496808 4.737951 4.537817 1.776506 37 H 9.099724 2.478571 4.893224 4.857081 1.774729 38 H 8.624276 4.034606 2.557304 3.475651 3.466688 39 H 10.472431 4.285697 4.507766 4.622795 3.501467 40 H 13.904323 4.514574 6.141127 4.681957 6.487700 41 H 12.955637 5.777850 6.575295 6.168830 5.545180 42 H 11.801519 4.751534 3.639207 2.544056 6.733987 43 H 6.629020 5.160644 4.661197 5.263382 5.932399 44 H 11.108831 6.907171 4.771608 5.186597 7.116744 45 H 4.584772 6.835425 5.986976 7.042418 6.638844 46 H 4.601056 5.573717 4.243868 5.789872 3.927055 47 H 2.673484 8.952193 7.713029 9.050989 8.152404 48 H 2.675298 8.048723 6.475225 8.136719 6.159152 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807583 0.000000 39 H 3.114173 4.662181 2.413471 0.000000 40 H 5.007820 6.207923 6.026110 4.947821 0.000000 41 H 4.500199 6.268633 4.752589 2.497634 4.296163 42 H 6.248679 7.041142 4.525520 5.267175 4.289674 43 H 6.833327 5.630704 6.634517 8.310795 9.344193 44 H 7.180127 8.307860 3.719402 4.592621 6.800024 45 H 7.953068 6.665720 7.481925 9.286302 11.196323 46 H 5.601862 5.076283 4.192828 5.928581 9.423356 47 H 9.703385 8.498849 8.809614 10.713111 13.283099 48 H 7.904881 7.330872 6.277388 7.993171 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055549 0.000000 43 H 10.456072 7.579678 0.000000 44 H 5.570312 4.163438 9.350232 0.000000 45 H 11.633137 9.333737 2.299868 10.316069 0.000000 46 H 8.415274 7.800377 4.763204 7.314314 4.292755 47 H 13.169174 11.201598 4.722874 11.469448 2.457479 48 H 10.449408 9.982953 6.317881 8.883996 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416262439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994552438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 0.000003 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3359 452. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000109 -0.000001874 -0.000001138 2 9 0.000000094 -0.000001310 -0.000000439 3 9 -0.000000086 0.000000919 -0.000000268 4 8 -0.000000117 0.000000899 0.000000230 5 7 -0.000000128 -0.000000521 0.000001396 6 7 0.000000020 -0.000000345 -0.000000709 7 7 -0.000000072 0.000000258 0.000002261 8 7 -0.000000032 -0.000000255 0.000002833 9 7 -0.000000116 0.000001146 0.000000375 10 6 -0.000000039 0.000000062 0.000000035 11 6 0.000000066 -0.000000185 -0.000001046 12 6 0.000000100 -0.000000581 0.000000619 13 6 0.000000005 0.000000164 -0.000000024 14 6 -0.000000049 0.000000643 -0.000001683 15 6 0.000000148 -0.000000505 -0.000000995 16 6 0.000000093 -0.000000505 -0.000000303 17 6 -0.000000126 0.000001455 0.000000119 18 6 0.000000024 -0.000000740 -0.000000826 19 6 -0.000000042 -0.000000201 -0.000000393 20 6 -0.000000146 0.000001447 0.000000003 21 6 0.000000283 -0.000001158 0.000002078 22 6 0.000000128 -0.000001655 -0.000000995 23 6 0.000000022 0.000000800 -0.000000132 24 6 0.000000031 -0.000000365 -0.000000543 25 6 0.000000104 0.000000199 0.000002647 26 6 0.000000029 -0.000000828 -0.000000750 27 6 -0.000000045 0.000000508 -0.000000071 28 6 0.000000001 -0.000000435 -0.000000505 29 6 -0.000000035 0.000000931 0.000000081 30 6 -0.000000058 0.000000412 -0.000000031 31 6 -0.000000005 0.000000911 0.000000100 32 1 0.000000067 -0.000000811 -0.000001287 33 1 0.000000026 -0.000000854 0.000000889 34 1 0.000000017 -0.000001363 0.000000438 35 1 -0.000000083 0.000001162 -0.000001439 36 1 -0.000000072 0.000000919 -0.000001767 37 1 -0.000000015 0.000000374 -0.000002417 38 1 0.000000012 0.000000960 0.000001033 39 1 -0.000000172 0.000001742 0.000000175 40 1 0.000000076 -0.000000774 -0.000000514 41 1 -0.000000160 0.000002195 0.000000135 42 1 0.000000063 -0.000001583 0.000001762 43 1 0.000000174 -0.000002280 -0.000000995 44 1 -0.000000090 0.000000872 0.000003311 45 1 0.000000116 -0.000001555 -0.000000988 46 1 -0.000000077 0.000000914 -0.000000045 47 1 0.000000068 -0.000000838 -0.000000598 48 1 -0.000000108 0.000001631 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000065 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= -5.18D-11 DEPred=-1.53D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.03234119D-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= 2.86041011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83086 0.00000 0.00000 0.00002 0.00002 -2.83084 D6 -0.74551 0.00000 0.00000 0.00002 0.00002 -0.74548 D7 1.36990 0.00000 0.00000 0.00002 0.00002 1.36992 D8 3.03581 0.00000 0.00000 0.00001 0.00001 3.03582 D9 0.01144 0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 -0.00000 0.00000 0.00000 0.00000 -1.03237 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-0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.459178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716858 2.594895 2 9 0 -3.549005 -0.961920 1.776657 3 9 0 -6.994116 -0.947361 -1.385857 4 8 0 -0.814752 0.224927 -1.275976 5 7 0 -2.101903 2.015405 0.698680 6 7 0 1.550928 -1.060919 0.252291 7 7 0 -1.836194 2.723536 -0.423190 8 7 0 -3.642083 3.569145 0.631594 9 7 0 8.616250 1.014750 -1.665545 10 6 0 -1.510497 -0.227561 -0.142386 11 6 0 -0.881037 -1.589887 0.279217 12 6 0 -1.350835 0.812435 0.994244 13 6 0 -2.997674 -0.432037 -0.467444 14 6 0 -0.814496 -2.562925 -0.902292 15 6 0 0.484312 -1.420833 0.894332 16 6 0 -3.942817 -0.785202 0.493553 17 6 0 -3.470381 -0.263523 -1.768781 18 6 0 2.651574 -0.990967 1.079625 19 6 0 -5.287139 -0.963928 0.218985 20 6 0 -4.810648 -0.433398 -2.097493 21 6 0 -3.185544 2.525996 1.302938 22 6 0 2.407046 -1.309667 2.386696 23 6 0 -5.697946 -0.780532 -1.092139 24 6 0 3.945296 -0.575423 0.504097 25 6 0 -2.786446 3.642802 -0.416301 26 6 0 5.143788 -0.717357 1.213523 27 6 0 3.978005 -0.023381 -0.781863 28 6 0 6.346647 -0.308190 0.660820 29 6 0 5.176108 0.387202 -1.344903 30 6 0 6.366443 0.247976 -0.623226 31 6 0 7.610793 0.671973 -1.200506 32 1 0 -1.537709 -2.008211 1.047572 33 1 0 -0.294338 1.072311 1.085263 34 1 0 -1.710231 0.424353 1.946358 35 1 0 -0.148926 -2.172581 -1.672749 36 1 0 -1.807664 -2.710416 -1.333200 37 1 0 -0.435141 -3.531223 -0.567383 38 1 0 -0.997091 1.175213 -1.371435 39 1 0 -2.754342 0.001214 -2.537035 40 1 0 -5.985193 -1.234305 1.000764 41 1 0 -5.166162 -0.300228 -3.111863 42 1 0 -3.593496 2.113637 2.214411 43 1 0 3.090651 -1.315274 3.222512 44 1 0 -2.856886 4.391245 -1.192072 45 1 0 5.146229 -1.162913 2.202324 46 1 0 3.049900 0.079712 -1.331659 47 1 0 7.271343 -0.422549 1.214926 48 1 0 5.194721 0.816555 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443005 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605397 4.266534 6.290538 0.000000 5 N 5.066719 3.481466 6.087448 2.960040 0.000000 6 N 2.560455 5.323797 8.701390 3.096036 4.796478 7 N 5.960370 4.621216 6.403622 2.830837 1.353013 8 N 7.148888 4.674439 5.975371 4.776654 2.188781 9 N 9.351761 12.796461 15.735680 9.472031 11.021328 10 C 3.851073 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123255 6.368284 2.390935 3.829437 12 C 3.658196 2.931289 6.372471 2.405505 1.448654 13 C 5.009058 2.370808 4.132867 2.418776 2.855210 14 C 3.924393 4.149401 6.405590 2.812785 5.018131 15 C 1.746809 4.154124 7.832644 3.017669 4.305173 16 C 5.227555 1.353762 3.587325 3.733147 3.357743 17 C 6.243759 3.614426 3.609843 2.744779 3.626929 18 C 2.535818 6.239702 9.955894 4.363791 5.637281 19 C 6.533463 2.333978 2.342982 4.863181 4.387739 20 C 7.389971 4.108542 2.353320 4.132247 4.599187 21 C 5.931040 3.538654 5.813695 4.191226 1.341681 22 C 1.716823 5.997301 10.136333 5.113719 5.851164 23 C 7.488393 3.588988 1.339461 4.989021 4.894469 24 C 3.983694 7.611396 11.107700 5.144636 6.581707 25 C 7.093354 5.156940 6.301914 4.038377 2.088110 26 C 4.710919 8.714448 12.415248 6.526079 7.760998 27 C 4.967476 8.005171 11.027510 4.824554 6.581332 28 C 6.084588 9.979799 13.511972 7.437811 8.762336 29 C 6.286457 9.364394 12.243246 5.993453 7.732834 30 C 6.762838 10.273237 13.435586 7.210837 8.751236 31 C 8.194579 11.665085 14.695576 8.437734 9.987401 32 H 2.779034 2.381513 6.067896 3.302794 4.077931 33 H 3.339733 3.899870 7.421087 2.562097 2.075130 34 H 3.327045 2.309035 6.395678 3.350387 2.059503 35 H 4.385499 4.992459 6.959892 2.519681 5.193941 36 H 4.792732 3.969977 5.478176 3.099256 5.152523 37 H 3.834297 4.668189 7.096928 3.841206 5.928414 38 H 5.211148 4.581494 6.361590 0.972319 2.492370 39 H 6.448621 4.490774 4.494517 2.324291 3.866845 40 H 6.940268 2.571228 2.606957 5.834926 5.072653 41 H 8.342757 5.191402 2.596015 4.751951 5.410368 42 H 5.805430 3.106873 5.822015 4.844735 2.128836 43 H 2.454235 6.804440 11.093915 6.153112 6.665266 44 H 8.042136 6.160256 6.756844 4.640642 3.128827 45 H 4.446119 8.707968 12.661338 7.039742 8.055934 46 H 4.891284 7.368323 10.096537 3.867780 5.866026 47 H 6.788082 10.848337 14.510093 8.485797 9.698859 48 H 7.106961 9.826712 12.352729 6.131588 7.994547 6 7 8 9 10 6 N 0.000000 7 N 5.123570 0.000000 8 N 6.967692 2.255850 0.000000 9 N 7.609551 10.663816 12.730613 0.000000 10 C 3.197276 2.982265 4.422407 10.315733 0.000000 11 C 2.488973 4.473401 5.862009 10.038162 1.558814 12 C 3.532729 2.428374 3.602886 10.317858 1.548875 13 C 4.647934 3.362832 4.199120 11.764857 1.535959 14 C 3.030563 5.405560 6.924618 10.115398 2.552606 15 C 1.295926 4.929138 6.480436 8.866422 2.545180 16 C 5.505947 4.193986 4.366902 12.869797 2.575182 17 C 5.471208 3.661107 4.525553 12.154476 2.547077 18 C 1.378694 6.016315 7.784952 6.865582 4.404422 19 C 6.838835 5.091051 4.839959 14.169362 3.864693 20 C 6.810646 4.649397 4.983353 13.511672 3.841329 21 C 6.033571 2.199837 1.321851 12.262874 3.532255 22 C 2.313114 6.493633 7.967129 7.770314 4.786893 23 C 7.377824 5.257292 5.110530 14.437730 4.329266 24 C 2.456036 6.720760 8.646504 5.390158 5.504964 25 C 6.433103 1.322148 1.354853 11.768123 4.084456 26 C 3.735057 7.952278 9.793073 4.831895 6.808664 27 C 2.834901 6.440428 8.542239 4.834452 5.529401 28 C 4.871593 8.793482 10.714911 3.509022 7.898503 29 C 4.217821 7.448516 9.580804 3.511581 6.821632 30 C 5.066451 8.570395 10.619573 2.595381 7.905917 31 C 6.468037 9.698386 11.763393 1.159612 9.226413 32 H 3.327087 4.964037 5.975644 10.936278 2.141834 33 H 2.941006 2.716485 4.200880 9.325708 2.162368 34 H 3.963717 3.304068 3.917955 10.955849 2.197212 35 H 2.798405 5.327310 7.104897 9.326705 2.824710 36 H 4.063836 5.509698 6.830695 11.074534 2.769642 37 H 3.273948 6.411376 7.882718 10.188204 3.500170 38 H 3.758879 2.000142 4.091335 9.619177 1.934405 39 H 5.238684 3.566843 4.853702 11.448891 2.708105 40 H 7.575182 5.908159 5.357199 15.012314 4.726863 41 H 7.550859 5.240305 5.595385 13.920340 4.710304 42 H 6.355535 3.227542 2.150854 12.858441 3.921045 43 H 3.355244 7.340091 8.712068 7.736559 5.803122 44 H 7.158289 2.101011 2.148986 11.969032 4.924223 45 H 4.091360 8.411423 10.104158 5.634152 7.119308 46 H 2.461067 5.629302 7.798279 5.654204 4.722923 47 H 5.835866 9.773869 11.635153 3.488798 8.888252 48 H 4.850069 7.532947 9.720980 3.493037 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173003 3.085694 1.393390 3.859414 4.490448 17 C 3.557842 3.644787 1.394750 3.618257 4.906235 18 C 3.671335 4.390766 5.883862 4.291001 2.217238 19 C 4.450751 4.387594 2.448620 4.880429 5.828765 20 C 4.735827 4.804294 2.438019 4.683228 6.161383 21 C 4.826929 2.529376 3.452464 6.031752 5.404837 22 C 3.915543 4.534744 6.174734 4.771417 2.436475 23 C 5.073291 5.078181 2.793414 5.202024 6.525057 24 C 4.936923 5.496854 7.012082 5.346374 3.584050 25 C 5.612073 3.472981 4.080630 6.529611 6.168955 26 C 6.158958 6.675963 8.318081 6.586649 4.723080 27 C 5.214415 5.678880 6.994709 5.425113 4.119271 28 C 7.350360 7.785769 9.413005 7.668710 5.971556 29 C 6.575383 6.946468 8.261465 6.692271 5.504190 30 C 7.531143 7.905138 9.390068 7.716536 6.299791 31 C 8.911609 9.227537 10.690921 9.029894 7.717183 32 H 1.093884 2.827332 2.628896 2.152375 2.111176 33 H 2.842750 1.091791 3.461501 4.175630 2.618877 34 H 2.743007 1.089171 2.866593 4.223859 3.054094 35 H 2.164646 4.179445 3.549313 1.090393 2.748822 36 H 2.171201 4.246901 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726858 38 H 3.222406 2.419335 2.720806 3.771884 3.750694 39 H 3.737934 3.885595 2.128409 3.606966 4.928020 40 H 5.167153 5.066208 3.424111 5.667712 6.473068 41 H 5.614707 5.714443 3.422377 5.379498 7.016638 42 H 4.981817 2.865565 3.745372 6.269523 5.555502 43 H 4.951031 5.405471 7.173813 5.815566 3.496365 44 H 6.468586 4.456013 4.879442 7.253676 7.021177 45 H 6.341025 6.897340 8.601454 6.865051 4.848798 46 H 4.564510 5.031220 6.130409 4.701217 3.713342 47 H 8.288518 8.712970 10.405920 8.628129 6.867543 48 H 7.040396 7.345942 8.495972 7.042667 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791239 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755071 1.390404 8.129558 2.423753 0.000000 21 C 3.491790 4.159088 6.818420 4.215593 4.791858 22 C 6.646789 7.273689 1.367406 8.001186 8.542300 23 C 2.365358 2.384783 8.629909 1.386161 1.385113 24 C 7.890909 7.762444 1.475678 9.245003 9.135371 25 C 4.666074 4.190029 7.299430 5.280058 4.851722 26 C 9.115336 9.127104 2.510762 10.481133 10.494487 27 C 8.058938 7.517322 2.482092 9.366387 8.896033 28 C 10.301873 10.113308 3.780892 11.660625 11.493876 29 C 9.375993 8.681296 3.761776 10.665403 10.048635 30 C 10.420916 9.916504 4.270238 11.746659 11.294472 31 C 11.767714 11.135103 5.705981 13.078523 12.502744 32 H 2.754493 3.835493 4.311137 3.979360 4.804540 33 H 4.136650 4.474067 3.596602 5.461206 5.726618 34 H 2.925424 4.168161 4.666873 4.207780 5.167306 35 H 4.583808 3.832204 4.100558 5.607204 4.993677 36 H 3.406223 2.990258 5.353787 4.191210 3.845369 37 H 4.579302 4.618864 4.323580 5.545382 5.575196 38 H 3.999838 2.888773 4.900285 5.050729 4.202142 39 H 3.348938 1.083056 6.579406 3.865515 2.147202 40 H 2.151803 3.864852 8.640554 1.082387 3.408843 41 H 3.838072 2.163536 8.897341 3.398482 1.083084 42 H 3.389195 4.640245 7.065919 4.039995 5.153772 43 H 7.562927 8.310616 2.211318 8.906850 9.566122 44 H 5.551232 4.730310 8.029443 6.047734 5.283384 45 H 9.255989 9.530192 2.741044 10.622071 10.870144 46 H 7.278569 6.543925 2.668203 8.543998 7.914417 47 H 11.243188 11.149549 4.656573 12.609538 12.527839 48 H 9.700021 8.750834 4.629251 10.935673 10.086064 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793922 8.835902 0.000000 24 C 7.817022 2.539588 9.776613 0.000000 25 C 2.088616 7.704291 5.338490 7.997306 0.000000 26 C 8.938966 3.035939 11.084371 1.399933 9.195430 27 C 7.884298 3.763271 9.710488 1.399827 7.702748 28 C 9.965320 4.416114 12.180649 2.421252 10.009192 29 C 9.027886 4.946908 10.939495 2.420815 8.652369 30 C 10.006994 5.211786 12.117227 2.794780 9.764376 31 C 11.236793 6.623738 13.388206 4.230548 10.841742 32 H 4.831108 4.224015 4.836645 5.693118 5.969607 33 H 3.243402 3.829493 6.113354 4.585551 3.882360 34 H 2.647157 4.489175 5.156170 5.921542 4.135070 35 H 6.336591 4.874085 5.750351 4.904307 6.507983 36 H 6.022275 5.793401 4.349352 6.405498 6.493235 37 H 6.910334 4.662608 5.961442 5.391944 7.551032 38 H 3.710285 5.646798 5.099116 5.568621 3.194224 39 H 4.615826 7.252686 3.371002 7.380119 4.214226 40 H 4.697788 8.506242 2.160709 9.964709 6.002185 41 H 5.603647 9.413107 2.143075 9.806608 5.336346 42 H 1.080393 6.910513 4.872187 8.184718 3.148067 43 H 7.604653 1.079786 9.805183 2.944075 8.506689 44 H 3.132450 8.544996 5.901601 8.591534 1.080254 45 H 9.156167 2.749301 11.340011 2.161333 9.637397 46 H 7.197650 4.021168 8.793305 2.144979 6.899016 47 H 10.864996 5.081478 13.177753 3.404590 10.970283 48 H 9.296424 5.885197 11.079646 3.404221 8.682632 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140804 8.074820 7.519127 8.387941 33 H 5.726480 4.789532 6.796221 6.025019 6.925638 34 H 6.986998 6.324531 8.191613 7.632525 8.477413 35 H 6.201699 4.737541 7.149403 5.917428 7.029269 36 H 7.666862 6.402975 8.731529 7.639924 8.721936 37 H 6.497224 5.641526 7.608487 6.888012 7.781196 38 H 6.926343 5.151291 7.762798 6.223347 7.459304 39 H 8.772884 6.957423 9.651425 8.028836 9.322676 40 H 11.143013 10.193597 12.371238 11.519812 12.545813 41 H 11.188299 9.440409 12.115196 10.514621 11.810793 42 H 9.238855 8.418559 10.348205 9.620564 10.522988 43 H 2.934095 4.300163 4.263566 5.301776 5.288124 44 H 9.792624 8.146958 10.498711 8.976899 10.127194 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238695 3.322199 0.000000 34 H 9.841014 2.599028 1.779351 0.000000 35 H 8.278148 3.058739 4.261115 4.720135 0.000000 36 H 10.008271 2.496807 4.737948 4.537816 1.776506 37 H 9.099712 2.478569 4.893219 4.857091 1.774729 38 H 8.624276 4.034606 2.557307 3.475645 3.466683 39 H 10.472452 4.285720 4.507761 4.622772 3.501509 40 H 13.904327 4.514558 6.141128 4.681943 6.487685 41 H 12.955656 5.777870 6.575287 6.168798 5.545215 42 H 11.801532 4.751568 3.639201 2.544056 6.733999 43 H 6.629021 5.160643 4.661174 5.263397 5.932404 44 H 11.108797 6.907189 4.771607 5.186597 7.116734 45 H 4.584772 6.835423 5.986971 7.042442 6.638847 46 H 4.601056 5.573716 4.243900 5.789907 3.927041 47 H 2.673484 8.952191 7.713037 9.051017 8.152403 48 H 2.675298 8.048723 6.475261 8.136756 6.159138 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807580 0.000000 39 H 3.114219 4.662224 2.413468 0.000000 40 H 5.007798 6.207898 6.026132 4.947820 0.000000 41 H 4.500239 6.268673 4.752596 2.497633 4.296163 42 H 6.248699 7.041167 4.525512 5.267139 4.289740 43 H 6.833332 5.630715 6.634494 8.310804 9.344178 44 H 7.180137 8.307863 3.719391 4.592582 6.800121 45 H 7.953071 6.665724 7.481910 9.286321 11.196312 46 H 5.601852 5.076266 4.192832 5.928602 9.423362 47 H 9.703384 8.498846 8.809603 10.713130 13.283093 48 H 7.904870 7.330854 6.277395 7.993192 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055512 0.000000 43 H 10.456079 7.579679 0.000000 44 H 5.570303 4.163439 9.350193 0.000000 45 H 11.633152 9.333741 2.299869 10.316029 0.000000 46 H 8.415293 7.800396 4.763204 7.314296 4.292755 47 H 13.169191 11.201605 4.722874 11.469406 2.457479 48 H 10.449428 9.982971 6.317881 8.883974 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403405133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981696333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2803 2461. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000095 -0.000001866 -0.000001306 2 9 0.000000017 -0.000001114 -0.000000408 3 9 0.000000048 0.000000961 -0.000000201 4 8 -0.000000061 0.000000867 0.000000245 5 7 0.000000165 -0.000000762 0.000001931 6 7 -0.000000003 -0.000000081 -0.000000784 7 7 0.000000433 0.000000602 0.000001711 8 7 0.000000317 -0.000001054 0.000002756 9 7 -0.000000104 0.000001200 0.000000359 10 6 0.000000046 0.000000017 -0.000000096 11 6 0.000000002 -0.000000215 -0.000000880 12 6 0.000000108 -0.000000882 0.000000771 13 6 0.000000012 0.000000477 -0.000000254 14 6 -0.000000006 0.000000543 -0.000001818 15 6 0.000000007 -0.000000676 -0.000000844 16 6 -0.000000175 -0.000000339 -0.000000014 17 6 -0.000000112 0.000001089 -0.000000006 18 6 -0.000000077 -0.000000763 -0.000000820 19 6 0.000000169 -0.000000031 -0.000000210 20 6 -0.000000110 0.000001326 0.000000040 21 6 -0.000000442 -0.000000380 0.000001962 22 6 0.000000175 -0.000001829 -0.000000805 23 6 -0.000000177 0.000000746 -0.000000426 24 6 0.000000123 -0.000000365 -0.000000489 25 6 -0.000000632 0.000000342 0.000003005 26 6 0.000000233 -0.000000874 -0.000000595 27 6 -0.000000030 0.000000648 -0.000000426 28 6 -0.000000019 -0.000000578 -0.000000324 29 6 -0.000000129 0.000000958 0.000000125 30 6 -0.000000010 0.000000496 -0.000000181 31 6 -0.000000093 0.000000844 0.000000158 32 1 0.000000122 -0.000000765 -0.000001276 33 1 0.000000122 -0.000000726 0.000000835 34 1 0.000000058 -0.000001452 0.000000483 35 1 -0.000000077 0.000001158 -0.000001464 36 1 -0.000000032 0.000000934 -0.000001734 37 1 -0.000000048 0.000000407 -0.000002394 38 1 -0.000000148 0.000000998 0.000000926 39 1 -0.000000030 0.000001662 0.000000201 40 1 0.000000016 -0.000000646 -0.000000469 41 1 -0.000000140 0.000002069 0.000000090 42 1 0.000000199 -0.000001535 0.000001657 43 1 0.000000215 -0.000002304 -0.000001046 44 1 -0.000000024 0.000000715 0.000003322 45 1 0.000000104 -0.000001600 -0.000001064 46 1 -0.000000054 0.000000956 -0.000000003 47 1 0.000000088 -0.000000884 -0.000000595 48 1 -0.000000141 0.000001705 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000000923 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 0.000000161 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 6.46D-11 DEPred=-3.46D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.85484336D-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: 0.32286 0.67714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 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0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.959085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716876 2.594893 2 9 0 -3.549013 -0.961865 1.776665 3 9 0 -6.994111 -0.947350 -1.385863 4 8 0 -0.814747 0.224926 -1.275977 5 7 0 -2.101897 2.015405 0.698684 6 7 0 1.550926 -1.060920 0.252292 7 7 0 -1.836198 2.723538 -0.423187 8 7 0 -3.642096 3.569127 0.631599 9 7 0 8.616243 1.014771 -1.665540 10 6 0 -1.510492 -0.227559 -0.142386 11 6 0 -0.881039 -1.589887 0.279219 12 6 0 -1.350824 0.812437 0.994243 13 6 0 -2.997670 -0.432031 -0.467444 14 6 0 -0.814501 -2.562928 -0.902288 15 6 0 0.484312 -1.420838 0.894333 16 6 0 -3.942819 -0.785170 0.493556 17 6 0 -3.470371 -0.263542 -1.768788 18 6 0 2.651574 -0.990976 1.079624 19 6 0 -5.287141 -0.963892 0.218987 20 6 0 -4.810637 -0.433417 -2.097502 21 6 0 -3.185544 2.525984 1.302942 22 6 0 2.407049 -1.309687 2.386693 23 6 0 -5.697942 -0.780523 -1.092143 24 6 0 3.945295 -0.575427 0.504096 25 6 0 -2.786461 3.642793 -0.416298 26 6 0 5.143789 -0.717365 1.213519 27 6 0 3.978001 -0.023375 -0.781860 28 6 0 6.346646 -0.308193 0.660817 29 6 0 5.176103 0.387214 -1.344898 30 6 0 6.366439 0.247984 -0.623224 31 6 0 7.610787 0.671987 -1.200504 32 1 0 -1.537712 -2.008206 1.047575 33 1 0 -0.294326 1.072316 1.085251 34 1 0 -1.710210 0.424356 1.946360 35 1 0 -0.148929 -2.172588 -1.672746 36 1 0 -1.807669 -2.710416 -1.333197 37 1 0 -0.435150 -3.531227 -0.567377 38 1 0 -0.997091 1.175210 -1.371441 39 1 0 -2.754327 0.001174 -2.537043 40 1 0 -5.985200 -1.234247 1.000769 41 1 0 -5.166146 -0.300268 -3.111876 42 1 0 -3.593491 2.113621 2.214417 43 1 0 3.090657 -1.315300 3.222507 44 1 0 -2.856910 4.391235 -1.192069 45 1 0 5.146232 -1.162929 2.202317 46 1 0 3.049895 0.079721 -1.331653 47 1 0 7.271344 -0.422555 1.214920 48 1 0 5.194713 0.816575 -2.340197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066729 3.481425 6.087447 2.960044 0.000000 6 N 2.560455 5.323806 8.701385 3.096032 4.796474 7 N 5.960385 4.621178 6.403611 2.830844 1.353013 8 N 7.148896 4.674369 5.975342 4.776655 2.188781 9 N 9.351761 12.796457 15.735669 9.472021 11.021314 10 C 3.851079 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123274 6.368281 2.390936 3.829435 12 C 3.658205 2.931275 6.372476 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855207 14 C 3.924387 4.149428 6.405585 2.812787 5.018131 15 C 1.746808 4.154140 7.832642 3.017671 4.305173 16 C 5.227566 1.353762 3.587325 3.733146 3.357721 17 C 6.243756 3.614426 3.609843 2.744777 3.626946 18 C 2.535818 6.239712 9.955891 4.363789 5.637281 19 C 6.533472 2.333978 2.342982 4.863179 4.387721 20 C 7.389969 4.108542 2.353320 4.132245 4.599201 21 C 5.931045 3.538589 5.813683 4.191226 1.341681 22 C 1.716823 5.997315 10.136334 5.113722 5.851171 23 C 7.488397 3.588989 1.339461 4.989019 4.894467 24 C 3.983694 7.611401 11.107695 5.144631 6.581703 25 C 7.093367 5.156883 6.301887 4.038381 2.088110 26 C 4.710919 8.714455 12.415244 6.526075 7.760996 27 C 4.967476 8.005171 11.027502 4.824545 6.581322 28 C 6.084588 9.979804 13.511966 7.437805 8.762330 29 C 6.286457 9.364391 12.243236 5.993444 7.732821 30 C 6.762838 10.273237 13.435577 7.210829 8.751225 31 C 8.194579 11.665083 14.695566 8.437724 9.987388 32 H 2.779034 2.381540 6.067893 3.302794 4.077925 33 H 3.339753 3.899864 7.421090 2.562091 2.075130 34 H 3.327044 2.309026 6.395693 3.350386 2.059502 35 H 4.385494 4.992480 6.959887 2.519685 5.193944 36 H 4.792728 3.970006 5.478171 3.099258 5.152523 37 H 3.834287 4.668222 7.096922 3.841209 5.928413 38 H 5.211161 4.581481 6.361581 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866875 40 H 6.940282 2.571228 2.606956 5.834925 5.072626 41 H 8.342752 5.191402 2.596015 4.751950 5.410391 42 H 5.805429 3.106802 5.822007 4.844733 2.128836 43 H 2.454235 6.804454 11.093918 6.153116 6.665276 44 H 8.042152 6.160200 6.756809 4.640647 3.128827 45 H 4.446119 8.707979 12.661336 7.039740 8.055936 46 H 4.891284 7.368320 10.096528 3.867770 5.866013 47 H 6.788082 10.848343 14.510089 8.485792 9.698855 48 H 7.106960 9.826706 12.352717 6.131576 7.994530 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609551 10.663810 12.730611 0.000000 10 C 3.197272 2.982266 4.422399 10.315723 0.000000 11 C 2.488973 4.473403 5.861999 10.038161 1.558814 12 C 3.532720 2.428374 3.602885 10.317839 1.548875 13 C 4.647930 3.362825 4.199100 11.764848 1.535959 14 C 3.030565 5.405565 6.924608 10.115404 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545181 16 C 5.505950 4.193960 4.366851 12.869791 2.575183 17 C 5.471197 3.661122 4.525560 12.154463 2.547077 18 C 1.378694 6.016324 7.784957 6.865582 4.404420 19 C 6.838837 5.091025 4.839905 14.169355 3.864693 20 C 6.810637 4.649407 4.983355 13.511659 3.841329 21 C 6.033565 2.199837 1.321850 12.262864 3.532248 22 C 2.313115 6.493648 7.967141 7.770314 4.786896 23 C 7.377819 5.257282 5.110503 14.437719 4.329266 24 C 2.456036 6.720766 8.646508 5.390158 5.504959 25 C 6.433106 1.322148 1.354853 11.768125 4.084452 26 C 3.735057 7.952285 9.793080 4.831895 6.808660 27 C 2.834901 6.440426 8.542237 4.834452 5.529392 28 C 4.871593 8.793486 10.714917 3.509022 7.898498 29 C 4.217821 7.448511 9.580801 3.511581 6.821622 30 C 5.066451 8.570393 10.619574 2.595381 7.905909 31 C 6.468037 9.698382 11.763393 1.159612 9.226404 32 H 3.327088 4.964034 5.975626 10.936278 2.141834 33 H 2.940999 2.716485 4.200884 9.325685 2.162367 34 H 3.963701 3.304068 3.917954 10.955822 2.197212 35 H 2.798407 5.327319 7.104894 9.326711 2.824711 36 H 4.063837 5.509700 6.830681 11.074539 2.769643 37 H 3.273953 6.411381 7.882706 10.188217 3.500171 38 H 3.758880 2.000152 4.091339 9.619170 1.934404 39 H 5.238667 3.566877 4.853732 11.448875 2.708103 40 H 7.575187 5.908125 5.357128 15.012309 4.726863 41 H 7.550846 5.240325 5.595404 13.920325 4.710303 42 H 6.355523 3.227543 2.150854 12.858427 3.921036 43 H 3.355244 7.340109 8.712084 7.736558 5.803126 44 H 7.158296 2.101010 2.148986 11.969040 4.924219 45 H 4.091360 8.411434 10.104169 5.634152 7.119307 46 H 2.461067 5.629297 7.798273 5.654204 4.722913 47 H 5.835867 9.773874 11.635160 3.488798 8.888248 48 H 4.850069 7.532937 9.720973 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859428 4.490454 17 C 3.557831 3.644798 1.394750 3.618238 4.906227 18 C 3.671335 4.390761 5.883860 4.291000 2.217237 19 C 4.450756 4.387592 2.448620 4.880439 5.828770 20 C 4.735817 4.804305 2.438019 4.683210 6.161376 21 C 4.826919 2.529375 3.452451 6.031742 5.404831 22 C 3.915543 4.534747 6.174737 4.771414 2.436475 23 C 5.073289 5.078186 2.793414 5.202020 6.525056 24 C 4.936922 5.496843 7.012077 5.346376 3.584050 25 C 5.612068 3.472980 4.080614 6.529608 6.168959 26 C 6.158958 6.675955 8.318078 6.586650 4.723080 27 C 5.214414 5.678864 6.994701 5.425118 4.119271 28 C 7.350360 7.785758 9.413000 7.668713 5.971556 29 C 6.575382 6.946450 8.261456 6.692277 5.504190 30 C 7.531143 7.905122 9.390060 7.716541 6.299791 31 C 8.911608 9.227519 10.690912 9.029900 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618882 34 H 2.743002 1.089171 2.866601 4.223856 3.054083 35 H 2.164646 4.179445 3.549313 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720799 3.771886 3.750700 39 H 3.737916 3.885608 2.128408 3.606934 4.928005 40 H 5.167164 5.066203 3.424111 5.667729 6.473077 41 H 5.614693 5.714456 3.422377 5.379473 7.016627 42 H 4.981802 2.865564 3.745360 6.269509 5.555492 43 H 4.951031 5.405477 7.173816 5.815563 3.496365 44 H 6.468583 4.456012 4.879424 7.253674 7.021184 45 H 6.341025 6.897336 8.601453 6.865050 4.848798 46 H 4.564509 5.031202 6.130399 4.701224 3.713342 47 H 8.288519 8.712960 10.405916 8.628131 6.867543 48 H 7.040395 7.345921 8.495962 7.042675 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791231 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491749 4.159099 6.818419 4.215555 4.791868 22 C 6.646797 7.273686 1.367406 8.001192 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762434 1.475678 9.245003 9.135361 25 C 4.666031 4.190037 7.299440 5.280012 4.851723 26 C 9.115338 9.127095 2.510762 10.481134 10.494478 27 C 8.058933 7.517310 2.482092 9.366382 8.896022 28 C 10.301873 10.113298 3.780892 11.660624 11.493866 29 C 9.375987 8.681283 3.761776 10.665397 10.048622 30 C 10.420912 9.916492 4.270238 11.746654 11.294460 31 C 11.767708 11.135090 5.705981 13.078517 12.502731 32 H 2.754504 3.835482 4.311138 3.979367 4.804529 33 H 4.136648 4.474072 3.596600 5.461205 5.726623 34 H 2.925429 4.168176 4.666858 4.207788 5.167324 35 H 4.583819 3.832187 4.100556 5.607212 4.993662 36 H 3.406239 2.990236 5.353787 4.191222 3.845348 37 H 4.579317 4.618843 4.323581 5.545393 5.575176 38 H 3.999827 2.888772 4.900290 5.050717 4.202139 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389156 4.640256 7.065912 4.039960 5.153783 43 H 7.562936 8.310614 2.211318 8.906858 9.566120 44 H 5.551188 4.730316 8.029457 6.047684 5.283381 45 H 9.255994 9.530185 2.741044 10.622075 10.870136 46 H 7.278563 6.543912 2.668203 8.543991 7.914404 47 H 11.243189 11.149540 4.656573 12.609538 12.527829 48 H 9.700012 8.750820 4.629251 10.935664 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793909 8.835904 0.000000 24 C 7.817018 2.539588 9.776608 0.000000 25 C 2.088616 7.704307 5.338465 7.997315 0.000000 26 C 8.938965 3.035940 11.084367 1.399933 9.195442 27 C 7.884289 3.763272 9.710480 1.399827 7.702751 28 C 9.965317 4.416114 12.180643 2.421252 10.009201 29 C 9.027875 4.946908 10.939485 2.420815 8.652370 30 C 10.006987 5.211785 12.117219 2.794780 9.764380 31 C 11.236784 6.623738 13.388196 4.230548 10.841745 32 H 4.831091 4.224015 4.836643 5.693119 5.969596 33 H 3.243406 3.829506 6.113356 4.585541 3.882362 34 H 2.647157 4.489167 5.156185 5.921523 4.135070 35 H 6.336587 4.874081 5.750347 4.904308 6.507987 36 H 6.022263 5.793399 4.349347 6.405500 6.493227 37 H 6.910323 4.662603 5.961437 5.391949 7.551029 38 H 3.710289 5.646809 5.099107 5.568623 3.194230 39 H 4.615853 7.252677 3.371002 7.380104 4.214259 40 H 4.697736 8.506252 2.160709 9.964712 6.002127 41 H 5.603669 9.413101 2.143075 9.806596 5.336363 42 H 1.080393 6.910513 4.872178 8.184710 3.148067 43 H 7.604663 1.079786 9.805186 2.944075 8.506709 44 H 3.132449 8.545016 5.901569 8.591549 1.080254 45 H 9.156170 2.749301 11.340009 2.161333 9.637413 46 H 7.197638 4.021169 8.793295 2.144979 6.899015 47 H 10.864995 5.081478 13.177748 3.404590 10.970294 48 H 9.296411 5.885197 11.079634 3.404221 8.682628 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726474 4.789512 6.796209 6.024996 6.925619 34 H 6.986980 6.324507 8.191592 7.632500 8.477389 35 H 6.201698 4.737546 7.149404 5.917434 7.029273 36 H 7.666863 6.402979 8.731531 7.639929 8.721940 37 H 6.497228 5.641536 7.608493 6.888024 7.781206 38 H 6.926346 5.151287 7.762799 6.223341 7.459300 39 H 8.772870 6.957407 9.651410 8.028820 9.322660 40 H 11.143018 10.193594 12.371240 11.519808 12.545811 41 H 11.188287 9.440395 12.115183 10.514606 11.810778 42 H 9.238850 8.418546 10.348197 9.620550 10.522976 43 H 2.934095 4.300163 4.263565 5.301776 5.288124 44 H 9.792642 8.146967 10.498727 8.976906 10.127205 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238674 3.322205 0.000000 34 H 9.840989 2.599024 1.779351 0.000000 35 H 8.278153 3.058740 4.261114 4.720132 0.000000 36 H 10.008276 2.496808 4.737949 4.537817 1.776506 37 H 9.099723 2.478569 4.893222 4.857086 1.774729 38 H 8.624270 4.034606 2.557304 3.475647 3.466687 39 H 10.472436 4.285703 4.507767 4.622788 3.501478 40 H 13.904323 4.514571 6.141126 4.681949 6.487699 41 H 12.955641 5.777856 6.575294 6.168818 5.545191 42 H 11.801518 4.751547 3.639206 2.544055 6.733990 43 H 6.629020 5.160644 4.661189 5.263391 5.932399 44 H 11.108806 6.907179 4.771608 5.186596 7.116740 45 H 4.584772 6.835425 5.986972 7.042428 6.638844 46 H 4.601056 5.573716 4.243876 5.789883 3.927049 47 H 2.673484 8.952193 7.713028 9.050998 8.152403 48 H 2.675298 8.048723 6.475233 8.136729 6.159147 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807582 0.000000 39 H 3.114182 4.662191 2.413475 0.000000 40 H 5.007818 6.207919 6.026118 4.947820 0.000000 41 H 4.500209 6.268643 4.752595 2.497633 4.296163 42 H 6.248684 7.041150 4.525515 5.267162 4.289689 43 H 6.833329 5.630707 6.634508 8.310798 9.344190 44 H 7.180130 8.307861 3.719397 4.592615 6.800058 45 H 7.953070 6.665723 7.481916 9.286307 11.196321 46 H 5.601857 5.076278 4.192825 5.928585 9.423357 47 H 9.703385 8.498851 8.809605 10.713115 13.283097 48 H 7.904876 7.330868 6.277384 7.993176 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055534 0.000000 43 H 10.456074 7.579682 0.000000 44 H 5.570317 4.163438 9.350218 0.000000 45 H 11.633141 9.333739 2.299868 10.316050 0.000000 46 H 8.415279 7.800381 4.763205 7.314300 4.292755 47 H 13.169178 11.201598 4.722874 11.469424 2.457479 48 H 10.449412 9.982954 6.317881 8.883976 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412614307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990904699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2813 2630. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2978 209. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000138 -0.000001784 -0.000001141 2 9 0.000000112 -0.000001387 -0.000000456 3 9 -0.000000095 0.000000955 -0.000000249 4 8 -0.000000130 0.000000916 0.000000254 5 7 -0.000000046 -0.000000403 0.000001454 6 7 -0.000000006 -0.000000216 -0.000000769 7 7 -0.000000156 0.000000131 0.000002140 8 7 -0.000000078 -0.000000391 0.000002897 9 7 -0.000000048 0.000001145 0.000000324 10 6 -0.000000019 0.000000095 -0.000000022 11 6 0.000000011 -0.000000269 -0.000000997 12 6 -0.000000002 -0.000000672 0.000000744 13 6 -0.000000043 0.000000241 -0.000000069 14 6 -0.000000054 0.000000638 -0.000001688 15 6 0.000000055 -0.000000708 -0.000001004 16 6 0.000000098 -0.000000361 -0.000000368 17 6 -0.000000065 0.000001283 0.000000133 18 6 0.000000092 -0.000000808 -0.000000749 19 6 0.000000028 -0.000000306 -0.000000351 20 6 -0.000000075 0.000001574 0.000000002 21 6 0.000000180 -0.000001093 0.000002076 22 6 0.000000103 -0.000001622 -0.000000983 23 6 -0.000000068 0.000000687 -0.000000169 24 6 0.000000030 -0.000000359 -0.000000530 25 6 0.000000244 0.000000304 0.000002697 26 6 0.000000050 -0.000000835 -0.000000675 27 6 -0.000000028 0.000000542 -0.000000149 28 6 0.000000080 -0.000000426 -0.000000527 29 6 -0.000000040 0.000000931 0.000000060 30 6 -0.000000021 0.000000408 -0.000000074 31 6 -0.000000152 0.000000864 0.000000206 32 1 0.000000067 -0.000000749 -0.000001288 33 1 0.000000026 -0.000000785 0.000000857 34 1 0.000000104 -0.000001404 0.000000459 35 1 -0.000000080 0.000001161 -0.000001463 36 1 -0.000000049 0.000000920 -0.000001749 37 1 -0.000000014 0.000000386 -0.000002408 38 1 -0.000000043 0.000000924 0.000000933 39 1 -0.000000151 0.000001876 0.000000233 40 1 0.000000060 -0.000000812 -0.000000508 41 1 -0.000000174 0.000002249 0.000000130 42 1 0.000000100 -0.000001590 0.000001733 43 1 0.000000162 -0.000002267 -0.000001013 44 1 -0.000000080 0.000000858 0.000003314 45 1 0.000000111 -0.000001538 -0.000001009 46 1 -0.000000063 0.000000928 -0.000000030 47 1 0.000000048 -0.000000849 -0.000000599 48 1 -0.000000119 0.000001619 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000100 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= -2.64D-11 DEPred=-8.96D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.68821375D-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: 0.60271 0.39729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 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3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 -0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.750748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716862 2.594895 2 9 0 -3.549011 -0.961888 1.776661 3 9 0 -6.994111 -0.947356 -1.385864 4 8 0 -0.814749 0.224930 -1.275976 5 7 0 -2.101904 2.015405 0.698685 6 7 0 1.550928 -1.060917 0.252291 7 7 0 -1.836204 2.723538 -0.423186 8 7 0 -3.642100 3.569129 0.631600 9 7 0 8.616250 1.014750 -1.665545 10 6 0 -1.510494 -0.227558 -0.142386 11 6 0 -0.881037 -1.589884 0.279218 12 6 0 -1.350830 0.812438 0.994245 13 6 0 -2.997672 -0.432032 -0.467445 14 6 0 -0.814496 -2.562924 -0.902290 15 6 0 0.484313 -1.420832 0.894333 16 6 0 -3.942818 -0.785183 0.493554 17 6 0 -3.470374 -0.263533 -1.768786 18 6 0 2.651575 -0.990969 1.079624 19 6 0 -5.287139 -0.963908 0.218984 20 6 0 -4.810640 -0.433408 -2.097500 21 6 0 -3.185550 2.525986 1.302944 22 6 0 2.407048 -1.309673 2.386695 23 6 0 -5.697943 -0.780527 -1.092144 24 6 0 3.945298 -0.575424 0.504097 25 6 0 -2.786465 3.642794 -0.416297 26 6 0 5.143790 -0.717362 1.213520 27 6 0 3.978005 -0.023378 -0.781862 28 6 0 6.346649 -0.308196 0.660817 29 6 0 5.176108 0.387205 -1.344902 30 6 0 6.366444 0.247975 -0.623226 31 6 0 7.610794 0.671972 -1.200507 32 1 0 -1.537709 -2.008206 1.047574 33 1 0 -0.294333 1.072318 1.085257 34 1 0 -1.710219 0.424355 1.946360 35 1 0 -0.148925 -2.172582 -1.672747 36 1 0 -1.807664 -2.710414 -1.333199 37 1 0 -0.435144 -3.531222 -0.567380 38 1 0 -0.997094 1.175214 -1.371438 39 1 0 -2.754332 0.001194 -2.537040 40 1 0 -5.985197 -1.234273 1.000764 41 1 0 -5.166150 -0.300250 -3.111872 42 1 0 -3.593497 2.113623 2.214418 43 1 0 3.090655 -1.315282 3.222510 44 1 0 -2.856914 4.391236 -1.192068 45 1 0 5.146232 -1.162922 2.202320 46 1 0 3.049900 0.079717 -1.331656 47 1 0 7.271346 -0.422557 1.214922 48 1 0 5.194720 0.816561 -2.340202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443017 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066722 3.481440 6.087445 2.960043 0.000000 6 N 2.560455 5.323803 8.701388 3.096035 4.796479 7 N 5.960377 4.621190 6.403610 2.830841 1.353013 8 N 7.148889 4.674393 5.975347 4.776655 2.188781 9 N 9.351761 12.796463 15.735675 9.472029 11.021331 10 C 3.851075 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123267 6.368282 2.390936 3.829436 12 C 3.658199 2.931280 6.372473 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855207 14 C 3.924390 4.149417 6.405587 2.812787 5.018131 15 C 1.746808 4.154134 7.832644 3.017670 4.305174 16 C 5.227561 1.353762 3.587325 3.733146 3.357728 17 C 6.243757 3.614426 3.609843 2.744777 3.626938 18 C 2.535818 6.239709 9.955893 4.363791 5.637284 19 C 6.533469 2.333978 2.342982 4.863180 4.387727 20 C 7.389970 4.108542 2.353320 4.132245 4.599194 21 C 5.931039 3.538612 5.813685 4.191227 1.341681 22 C 1.716823 5.997310 10.136334 5.113721 5.851168 23 C 7.488395 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611401 11.107698 5.144635 6.581710 25 C 7.093359 5.156902 6.301890 4.038379 2.088110 26 C 4.710919 8.714454 12.415247 6.526079 7.761003 27 C 4.967477 8.005174 11.027506 4.824552 6.581334 28 C 6.084588 9.979805 13.511969 7.437810 8.762340 29 C 6.286458 9.364395 12.243242 5.993451 7.732836 30 C 6.762838 10.273240 13.435582 7.210836 8.751239 31 C 8.194579 11.665087 14.695572 8.437732 9.987404 32 H 2.779034 2.381529 6.067895 3.302794 4.077926 33 H 3.339743 3.899867 7.421088 2.562093 2.075130 34 H 3.327041 2.309030 6.395688 3.350386 2.059503 35 H 4.385497 4.992472 6.959889 2.519685 5.193944 36 H 4.792731 3.969994 5.478173 3.099257 5.152523 37 H 3.834293 4.668208 7.096924 3.841209 5.928413 38 H 5.211155 4.581486 6.361583 0.972319 2.492376 39 H 6.448615 4.490774 4.494517 2.324289 3.866862 40 H 6.940277 2.571228 2.606957 5.834925 5.072635 41 H 8.342754 5.191402 2.596015 4.751949 5.410380 42 H 5.805425 3.106828 5.822010 4.844734 2.128836 43 H 2.454235 6.804449 11.093917 6.153114 6.665271 44 H 8.042143 6.160218 6.756813 4.640645 3.128827 45 H 4.446119 8.707976 12.661338 7.039742 8.055939 46 H 4.891284 7.368324 10.096533 3.867777 5.866026 47 H 6.788082 10.848343 14.510092 8.485796 9.698864 48 H 7.106961 9.826712 12.352724 6.131585 7.994548 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663827 12.730628 0.000000 10 C 3.197274 2.982264 4.422401 10.315731 0.000000 11 C 2.488973 4.473402 5.862002 10.038162 1.558814 12 C 3.532726 2.428374 3.602885 10.317854 1.548875 13 C 4.647932 3.362825 4.199105 11.764855 1.535959 14 C 3.030563 5.405563 6.924611 10.115399 2.552607 15 C 1.295926 4.929143 6.480434 8.866422 2.545181 16 C 5.505950 4.193967 4.366867 12.869797 2.575182 17 C 5.471202 3.661112 4.525554 12.154471 2.547077 18 C 1.378694 6.016325 7.784958 6.865582 4.404422 19 C 6.838837 5.091031 4.839921 14.169361 3.864693 20 C 6.810641 4.649398 4.983350 13.511666 3.841329 21 C 6.033570 2.199837 1.321850 12.262881 3.532250 22 C 2.313115 6.493643 7.967136 7.770314 4.786895 23 C 7.377822 5.257281 5.110508 14.437726 4.329266 24 C 2.456036 6.720771 8.646513 5.390158 5.504963 25 C 6.433109 1.322148 1.354853 11.768142 4.084452 26 C 3.735057 7.952290 9.793085 4.831895 6.808663 27 C 2.834901 6.440437 8.542248 4.834452 5.529398 28 C 4.871593 8.793495 10.714925 3.509022 7.898502 29 C 4.217821 7.448525 9.580814 3.511581 6.821630 30 C 5.066451 8.570406 10.619586 2.595381 7.905915 31 C 6.468037 9.698397 11.763408 1.159612 9.226411 32 H 3.327087 4.964034 5.975631 10.936278 2.141834 33 H 2.941005 2.716485 4.200883 9.325702 2.162367 34 H 3.963708 3.304068 3.917954 10.955839 2.197212 35 H 2.798405 5.327316 7.104895 9.326705 2.824711 36 H 4.063836 5.509697 6.830684 11.074534 2.769642 37 H 3.273950 6.411379 7.882710 10.188207 3.500171 38 H 3.758882 2.000148 4.091339 9.619180 1.934404 39 H 5.238674 3.566861 4.853718 11.448883 2.708103 40 H 7.575186 5.908134 5.357150 15.012314 4.726863 41 H 7.550851 5.240312 5.595392 13.920333 4.710303 42 H 6.355529 3.227542 2.150854 12.858443 3.921040 43 H 3.355244 7.340103 8.712077 7.736558 5.803124 44 H 7.158297 2.101010 2.148986 11.969057 4.924219 45 H 4.091360 8.411436 10.104170 5.634152 7.119309 46 H 2.461068 5.629308 7.798284 5.654204 4.722920 47 H 5.835866 9.773882 11.635168 3.488798 8.888252 48 H 4.850069 7.532954 9.720990 3.493037 7.133056 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859422 4.490452 17 C 3.557836 3.644793 1.394750 3.618246 4.906230 18 C 3.671335 4.390765 5.883861 4.291000 2.217238 19 C 4.450754 4.387592 2.448620 4.880435 5.828768 20 C 4.735821 4.804300 2.438019 4.683218 6.161379 21 C 4.826922 2.529375 3.452455 6.031745 5.404833 22 C 3.915543 4.534746 6.174736 4.771416 2.436475 23 C 5.073290 5.078183 2.793414 5.202022 6.525057 24 C 4.936923 5.496851 7.012081 5.346374 3.584050 25 C 5.612069 3.472980 4.080617 6.529609 6.168958 26 C 6.158958 6.675962 8.318080 6.586648 4.723080 27 C 5.214415 5.678876 6.994707 5.425115 4.119271 28 C 7.350360 7.785768 9.413004 7.668710 5.971556 29 C 6.575383 6.946463 8.261462 6.692272 5.504191 30 C 7.531143 7.905134 9.390066 7.716536 6.299791 31 C 8.911609 9.227533 10.690918 9.029895 7.717183 32 H 1.093884 2.827331 2.628896 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175631 2.618881 34 H 2.743003 1.089171 2.866598 4.223856 3.054087 35 H 2.164646 4.179445 3.549313 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771886 3.750699 39 H 3.737923 3.885602 2.128408 3.606947 4.928011 40 H 5.167160 5.066205 3.424111 5.667722 6.473074 41 H 5.614699 5.714450 3.422377 5.379484 7.016632 42 H 4.981807 2.865565 3.745365 6.269514 5.555495 43 H 4.951031 5.405474 7.173815 5.815565 3.496365 44 H 6.468583 4.456013 4.879427 7.253674 7.021182 45 H 6.341024 6.897340 8.601454 6.865048 4.848798 46 H 4.564510 5.031215 6.130406 4.701220 3.713343 47 H 8.288518 8.712969 10.405919 8.628128 6.867543 48 H 7.040396 7.345936 8.495969 7.042670 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791235 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129554 2.423753 0.000000 21 C 3.491763 4.159094 6.818421 4.215568 4.791862 22 C 6.646794 7.273687 1.367406 8.001190 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890911 7.762439 1.475678 9.245004 9.135366 25 C 4.666043 4.190030 7.299440 5.280024 4.851716 26 C 9.115339 9.127099 2.510762 10.481135 10.494483 27 C 8.058938 7.517317 2.482092 9.366387 8.896028 28 C 10.301875 10.113304 3.780893 11.660627 11.493872 29 C 9.375992 8.681290 3.761776 10.665402 10.048629 30 C 10.420916 9.916498 4.270238 11.746659 11.294466 31 C 11.767714 11.135097 5.705981 13.078522 12.502738 32 H 2.754500 3.835487 4.311137 3.979365 4.804534 33 H 4.136649 4.474069 3.596604 5.461205 5.726620 34 H 2.925428 4.168170 4.666865 4.207786 5.167317 35 H 4.583815 3.832195 4.100556 5.607209 4.993669 36 H 3.406232 2.990245 5.353786 4.191217 3.845357 37 H 4.579311 4.618852 4.323580 5.545388 5.575185 38 H 3.999831 2.888771 4.900290 5.050721 4.202138 39 H 3.348938 1.083057 6.579398 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897335 3.398483 1.083084 42 H 3.389171 4.640252 7.065916 4.039973 5.153779 43 H 7.562933 8.310615 2.211318 8.906856 9.566121 44 H 5.551200 4.730308 8.029456 6.047696 5.283374 45 H 9.255993 9.530188 2.741044 10.622075 10.870140 46 H 7.278568 6.543919 2.668203 8.543996 7.914411 47 H 11.243191 11.149545 4.656573 12.609540 12.527834 48 H 9.700019 8.750828 4.629251 10.935671 10.086058 21 22 23 24 25 21 C 0.000000 22 C 6.867601 0.000000 23 C 4.793912 8.835903 0.000000 24 C 7.817025 2.539588 9.776612 0.000000 25 C 2.088616 7.704302 5.338468 7.997320 0.000000 26 C 8.938971 3.035940 11.084370 1.399933 9.195446 27 C 7.884300 3.763272 9.710485 1.399827 7.702761 28 C 9.965326 4.416114 12.180647 2.421252 10.009209 29 C 9.027889 4.946908 10.939491 2.420815 8.652384 30 C 10.007000 5.211785 12.117224 2.794780 9.764393 31 C 11.236799 6.623738 13.388202 4.230548 10.841760 32 H 4.831096 4.224015 4.836644 5.693118 5.969599 33 H 3.243404 3.829501 6.113355 4.585550 3.882362 34 H 2.647157 4.489169 5.156179 5.921533 4.135070 35 H 6.336589 4.874082 5.750349 4.904306 6.507986 36 H 6.022267 5.793400 4.349349 6.405498 6.493228 37 H 6.910326 4.662606 5.961439 5.391945 7.551029 38 H 3.710289 5.646805 5.099109 5.568626 3.194228 39 H 4.615842 7.252680 3.371002 7.380110 4.214242 40 H 4.697754 8.506249 2.160709 9.964712 6.002144 41 H 5.603658 9.413103 2.143075 9.806602 5.336349 42 H 1.080393 6.910512 4.872181 8.184717 3.148067 43 H 7.604658 1.079786 9.805185 2.944075 8.506702 44 H 3.132450 8.545010 5.901573 8.591552 1.080254 45 H 9.156173 2.749301 11.340011 2.161333 9.637414 46 H 7.197651 4.021169 8.793301 2.144979 6.899026 47 H 10.865004 5.081478 13.177751 3.404591 10.970302 48 H 9.296428 5.885197 11.079641 3.404221 8.682645 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726482 4.789526 6.796220 6.025013 6.925634 34 H 6.986989 6.324521 8.191604 7.632515 8.477404 35 H 6.201696 4.737542 7.149401 5.917429 7.029269 36 H 7.666861 6.402976 8.731528 7.639925 8.721936 37 H 6.497224 5.641530 7.608488 6.888016 7.781199 38 H 6.926349 5.151295 7.762804 6.223350 7.459308 39 H 8.772876 6.957414 9.651417 8.028828 9.322667 40 H 11.143017 10.193598 12.371242 11.519813 12.545814 41 H 11.188292 9.440402 12.115189 10.514613 11.810785 42 H 9.238856 8.418558 10.348207 9.620564 10.522989 43 H 2.934095 4.300163 4.263566 5.301776 5.288124 44 H 9.792645 8.146975 10.498734 8.976918 10.127217 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238690 3.322203 0.000000 34 H 9.841004 2.599024 1.779351 0.000000 35 H 8.278147 3.058740 4.261115 4.720133 0.000000 36 H 10.008271 2.496808 4.737949 4.537816 1.776506 37 H 9.099714 2.478569 4.893221 4.857087 1.774729 38 H 8.624279 4.034607 2.557306 3.475648 3.466687 39 H 10.472444 4.285710 4.507764 4.622782 3.501492 40 H 13.904328 4.514567 6.141127 4.681948 6.487693 41 H 12.955649 5.777862 6.575290 6.168811 5.545202 42 H 11.801533 4.751554 3.639204 2.544055 6.733995 43 H 6.629021 5.160644 4.661183 5.263392 5.932401 44 H 11.108820 6.907181 4.771608 5.186597 7.116738 45 H 4.584772 6.835423 5.986975 7.042434 6.638844 46 H 4.601056 5.573717 4.243892 5.789897 3.927044 47 H 2.673484 8.952192 7.713038 9.051009 8.152400 48 H 2.675298 8.048723 6.475252 8.136746 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807582 0.000000 39 H 3.114197 4.662205 2.413470 0.000000 40 H 5.007809 6.207910 6.026122 4.947820 0.000000 41 H 4.500222 6.268656 4.752593 2.497633 4.296163 42 H 6.248689 7.041155 4.525515 5.267154 4.289708 43 H 6.833331 5.630712 6.634503 8.310800 9.344186 44 H 7.180130 8.307861 3.719395 4.592597 6.800075 45 H 7.953068 6.665721 7.481917 9.286312 11.196318 46 H 5.601854 5.076272 4.192834 5.928593 9.423361 47 H 9.703382 8.498846 8.809610 10.713122 13.283097 48 H 7.904872 7.330859 6.277396 7.993184 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055526 0.000000 43 H 10.456076 7.579679 0.000000 44 H 5.570302 4.163438 9.350210 0.000000 45 H 11.633146 9.333743 2.299869 10.316050 0.000000 46 H 8.415286 7.800393 4.763204 7.314310 4.292755 47 H 13.169184 11.201607 4.722874 11.469431 2.457479 48 H 10.449420 9.982970 6.317881 8.883993 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408548512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986839141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1649 1497. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3336 2795. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000146 -0.000001886 -0.000001178 2 9 0.000000074 -0.000001230 -0.000000409 3 9 -0.000000048 0.000000940 -0.000000242 4 8 -0.000000017 0.000000853 0.000000313 5 7 0.000000072 -0.000000568 0.000001605 6 7 0.000000013 -0.000000187 -0.000000755 7 7 -0.000000016 0.000000345 0.000002108 8 7 0.000000029 -0.000000519 0.000002738 9 7 -0.000000114 0.000001218 0.000000359 10 6 -0.000000013 0.000000099 -0.000000032 11 6 0.000000047 -0.000000202 -0.000001023 12 6 0.000000084 -0.000000725 0.000000710 13 6 -0.000000011 0.000000334 -0.000000064 14 6 -0.000000031 0.000000626 -0.000001695 15 6 0.000000055 -0.000000600 -0.000000969 16 6 -0.000000006 -0.000000390 -0.000000275 17 6 -0.000000100 0.000001192 0.000000020 18 6 0.000000048 -0.000000744 -0.000000773 19 6 -0.000000002 -0.000000122 -0.000000344 20 6 -0.000000110 0.000001388 0.000000007 21 6 0.000000025 -0.000000880 0.000002002 22 6 0.000000133 -0.000001744 -0.000000993 23 6 -0.000000063 0.000000772 -0.000000181 24 6 0.000000040 -0.000000372 -0.000000539 25 6 -0.000000065 0.000000272 0.000002794 26 6 0.000000042 -0.000000888 -0.000000715 27 6 -0.000000047 0.000000544 -0.000000127 28 6 0.000000031 -0.000000473 -0.000000453 29 6 -0.000000097 0.000000964 0.000000066 30 6 -0.000000061 0.000000446 -0.000000054 31 6 0.000000022 0.000000847 0.000000120 32 1 0.000000054 -0.000000763 -0.000001270 33 1 0.000000061 -0.000000788 0.000000850 34 1 0.000000096 -0.000001396 0.000000435 35 1 -0.000000079 0.000001164 -0.000001459 36 1 -0.000000068 0.000000920 -0.000001759 37 1 -0.000000018 0.000000378 -0.000002406 38 1 -0.000000100 0.000000953 0.000000977 39 1 -0.000000130 0.000001715 0.000000198 40 1 0.000000053 -0.000000700 -0.000000497 41 1 -0.000000148 0.000002129 0.000000116 42 1 0.000000108 -0.000001612 0.000001759 43 1 0.000000178 -0.000002298 -0.000001023 44 1 -0.000000067 0.000000817 0.000003322 45 1 0.000000114 -0.000001576 -0.000001019 46 1 -0.000000070 0.000000932 -0.000000029 47 1 0.000000072 -0.000000855 -0.000000602 48 1 -0.000000116 0.000001670 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000000916 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 0.000000053 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= -2.77D-11 DEPred=-2.75D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.11209204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 -0.00001 -0.00001 -2.83086 D6 -0.74549 0.00000 0.00000 -0.00001 -0.00001 -0.74550 D7 1.36991 -0.00000 0.00000 -0.00001 -0.00001 1.36991 D8 3.03581 -0.00000 0.00000 -0.00001 -0.00001 3.03580 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01143 D10 -1.03237 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.049478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716893 2.594893 2 9 0 -3.549021 -0.961832 1.776670 3 9 0 -6.994108 -0.947340 -1.385869 4 8 0 -0.814743 0.224921 -1.275977 5 7 0 -2.101890 2.015404 0.698686 6 7 0 1.550924 -1.060924 0.252293 7 7 0 -1.836190 2.723539 -0.423184 8 7 0 -3.642095 3.569119 0.631597 9 7 0 8.616231 1.014797 -1.665539 10 6 0 -1.510490 -0.227561 -0.142385 11 6 0 -0.881041 -1.589890 0.279222 12 6 0 -1.350816 0.812436 0.994243 13 6 0 -2.997668 -0.432028 -0.467444 14 6 0 -0.814506 -2.562934 -0.902283 15 6 0 0.484310 -1.420844 0.894335 16 6 0 -3.942821 -0.785150 0.493558 17 6 0 -3.470364 -0.263555 -1.768791 18 6 0 2.651574 -0.990984 1.079623 19 6 0 -5.287143 -0.963869 0.218987 20 6 0 -4.810629 -0.433428 -2.097507 21 6 0 -3.185540 2.525978 1.302941 22 6 0 2.407052 -1.309703 2.386691 23 6 0 -5.697939 -0.780516 -1.092147 24 6 0 3.945293 -0.575430 0.504095 25 6 0 -2.786457 3.642790 -0.416297 26 6 0 5.143788 -0.717370 1.213514 27 6 0 3.977995 -0.023370 -0.781858 28 6 0 6.346643 -0.308191 0.660813 29 6 0 5.176094 0.387226 -1.344895 30 6 0 6.366432 0.247995 -0.623224 31 6 0 7.610778 0.672006 -1.200503 32 1 0 -1.537716 -2.008204 1.047580 33 1 0 -0.294318 1.072314 1.085247 34 1 0 -1.710200 0.424356 1.946361 35 1 0 -0.148933 -2.172597 -1.672742 36 1 0 -1.807675 -2.710420 -1.333191 37 1 0 -0.435159 -3.531233 -0.567370 38 1 0 -0.997088 1.175205 -1.371443 39 1 0 -2.754315 0.001148 -2.537048 40 1 0 -5.985207 -1.234209 1.000770 41 1 0 -5.166134 -0.300293 -3.111885 42 1 0 -3.593488 2.113613 2.214414 43 1 0 3.090662 -1.315322 3.222503 44 1 0 -2.856907 4.391232 -1.192067 45 1 0 5.146234 -1.162941 2.202309 46 1 0 3.049887 0.079728 -1.331648 47 1 0 7.271342 -0.422554 1.214914 48 1 0 5.194701 0.816594 -2.340191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443043 0.000000 3 F 8.743278 4.676589 0.000000 4 O 4.605406 4.266534 6.290535 0.000000 5 N 5.066737 3.481403 6.087448 2.960045 0.000000 6 N 2.560455 5.323812 8.701382 3.096027 4.796469 7 N 5.960395 4.621158 6.403611 2.830849 1.353013 8 N 7.148903 4.674331 5.975330 4.776654 2.188781 9 N 9.351761 12.796453 15.735657 9.472008 11.021293 10 C 3.851083 2.894397 5.668722 1.404932 2.467396 11 C 2.836571 3.123287 6.368280 2.390936 3.829434 12 C 3.658213 2.931266 6.372479 2.405503 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855206 14 C 3.924383 4.149444 6.405582 2.812789 5.018131 15 C 1.746808 4.154151 7.832642 3.017670 4.305173 16 C 5.227576 1.353762 3.587325 3.733145 3.357709 17 C 6.243756 3.614426 3.609843 2.744777 3.626957 18 C 2.535818 6.239719 9.955889 4.363785 5.637278 19 C 6.533481 2.333978 2.342982 4.863179 4.387712 20 C 7.389969 4.108542 2.353320 4.132245 4.599211 21 C 5.931052 3.538553 5.813676 4.191225 1.341681 22 C 1.716823 5.997327 10.136336 5.113723 5.851175 23 C 7.488401 3.588989 1.339461 4.989019 4.894468 24 C 3.983694 7.611405 11.107690 5.144624 6.581695 25 C 7.093376 5.156854 6.301880 4.038383 2.088110 26 C 4.710919 8.714461 12.415241 6.526068 7.760990 27 C 4.967476 8.005169 11.027492 4.824534 6.581307 28 C 6.084588 9.979807 13.511960 7.437796 8.762320 29 C 6.286457 9.364387 12.243225 5.993431 7.732803 30 C 6.762838 10.273236 13.435568 7.210817 8.751209 31 C 8.194578 11.665080 14.695555 8.437712 9.987370 32 H 2.779035 2.381557 6.067892 3.302795 4.077922 33 H 3.339765 3.899859 7.421092 2.562088 2.075130 34 H 3.327049 2.309020 6.395701 3.350385 2.059502 35 H 4.385490 4.992493 6.959883 2.519686 5.193945 36 H 4.792725 3.970023 5.478167 3.099261 5.152524 37 H 3.834279 4.668242 7.096919 3.841211 5.928412 38 H 5.211168 4.581474 6.361576 0.972319 2.492379 39 H 6.448609 4.490774 4.494517 2.324289 3.866893 40 H 6.940294 2.571228 2.606956 5.834924 5.072612 41 H 8.342749 5.191403 2.596015 4.751949 5.410406 42 H 5.805435 3.106759 5.822000 4.844730 2.128836 43 H 2.454235 6.804467 11.093921 6.153117 6.665282 44 H 8.042161 6.160172 6.756800 4.640650 3.128827 45 H 4.446120 8.707989 12.661336 7.039736 8.055934 46 H 4.891283 7.368315 10.096517 3.867757 5.865996 47 H 6.788083 10.848347 14.510084 8.485784 9.698846 48 H 7.106960 9.826699 12.352703 6.131561 7.994508 6 7 8 9 10 6 N 0.000000 7 N 5.123571 0.000000 8 N 6.967684 2.255851 0.000000 9 N 7.609551 10.663787 12.730592 0.000000 10 C 3.197267 2.982267 4.422394 10.315713 0.000000 11 C 2.488972 4.473405 5.861993 10.038161 1.558814 12 C 3.532713 2.428374 3.602884 10.317821 1.548875 13 C 4.647927 3.362825 4.199090 11.764837 1.535959 14 C 3.030567 5.405569 6.924603 10.115411 2.552608 15 C 1.295926 4.929148 6.480432 8.866422 2.545180 16 C 5.505951 4.193950 4.366824 12.869783 2.575183 17 C 5.471189 3.661136 4.525566 12.154449 2.547077 18 C 1.378694 6.016323 7.784956 6.865582 4.404417 19 C 6.838837 5.091016 4.839877 14.169346 3.864693 20 C 6.810629 4.649418 4.983360 13.511644 3.841328 21 C 6.033558 2.199838 1.321850 12.262845 3.532243 22 C 2.313115 6.493654 7.967147 7.770314 4.786897 23 C 7.377816 5.257282 5.110491 14.437708 4.329266 24 C 2.456036 6.720758 8.646502 5.390158 5.504954 25 C 6.433103 1.322148 1.354853 11.768104 4.084450 26 C 3.735057 7.952279 9.793078 4.831895 6.808656 27 C 2.834900 6.440412 8.542225 4.834451 5.529383 28 C 4.871593 8.793475 10.714910 3.509022 7.898492 29 C 4.217820 7.448492 9.580784 3.511581 6.821612 30 C 5.066451 8.570376 10.619561 2.595381 7.905900 31 C 6.468036 9.698362 11.763376 1.159612 9.226394 32 H 3.327088 4.964034 5.975617 10.936279 2.141833 33 H 2.940992 2.716483 4.200887 9.325664 2.162367 34 H 3.963692 3.304068 3.917954 10.955803 2.197212 35 H 2.798409 5.327324 7.104891 9.326717 2.824712 36 H 4.063839 5.509704 6.830674 11.074544 2.769644 37 H 3.273957 6.411385 7.882701 10.188229 3.500171 38 H 3.758877 2.000157 4.091340 9.619155 1.934403 39 H 5.238655 3.566902 4.853750 11.448858 2.708102 40 H 7.575191 5.908110 5.357091 15.012303 4.726864 41 H 7.550836 5.240343 5.595418 13.920308 4.710303 42 H 6.355515 3.227543 2.150854 12.858409 3.921030 43 H 3.355244 7.340116 8.712093 7.736558 5.803128 44 H 7.158293 2.101010 2.148986 11.969019 4.924218 45 H 4.091360 8.411433 10.104171 5.634152 7.119305 46 H 2.461066 5.629280 7.798257 5.654204 4.722903 47 H 5.835867 9.773864 11.635155 3.488798 8.888242 48 H 4.850068 7.532914 9.720951 3.493037 7.133036 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529297 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892268 3.867347 2.493818 0.000000 16 C 3.173018 3.085686 1.393390 3.859436 4.490459 17 C 3.557824 3.644804 1.394750 3.618226 4.906221 18 C 3.671334 4.390756 5.883858 4.291001 2.217237 19 C 4.450760 4.387591 2.448620 4.880444 5.828774 20 C 4.735811 4.804311 2.438019 4.683199 6.161371 21 C 4.826913 2.529374 3.452443 6.031737 5.404829 22 C 3.915544 4.534750 6.174738 4.771412 2.436475 23 C 5.073288 5.078189 2.793414 5.202017 6.525055 24 C 4.936922 5.496834 7.012073 5.346378 3.584050 25 C 5.612067 3.472980 4.080608 6.529608 6.168960 26 C 6.158958 6.675948 8.318074 6.586652 4.723080 27 C 5.214413 5.678849 6.994693 5.425123 4.119270 28 C 7.350360 7.785748 9.412994 7.668716 5.971556 29 C 6.575381 6.946433 8.261446 6.692282 5.504190 30 C 7.531142 7.905107 9.390052 7.716545 6.299791 31 C 8.911608 9.227502 10.690902 9.029905 7.717183 32 H 1.093884 2.827329 2.628895 2.152376 2.111177 33 H 2.842754 1.091791 3.461502 4.175632 2.618883 34 H 2.742999 1.089170 2.866605 4.223854 3.054079 35 H 2.164646 4.179445 3.549312 1.090393 2.748820 36 H 2.171201 4.246903 2.712319 1.092620 3.446458 37 H 2.164334 4.705797 4.022625 1.092554 2.726856 38 H 3.222408 2.419338 2.720796 3.771887 3.750702 39 H 3.737905 3.885616 2.128408 3.606914 4.927996 40 H 5.167170 5.066200 3.424111 5.667739 6.473084 41 H 5.614685 5.714464 3.422377 5.379457 7.016620 42 H 4.981794 2.865564 3.745350 6.269500 5.555487 43 H 4.951032 5.405481 7.173819 5.815560 3.496365 44 H 6.468583 4.456012 4.879419 7.253676 7.021186 45 H 6.341025 6.897333 8.601451 6.865049 4.848798 46 H 4.564507 5.031185 6.130389 4.701229 3.713341 47 H 8.288519 8.712951 10.405911 8.628134 6.867543 48 H 7.040393 7.345901 8.495949 7.042682 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791225 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755072 1.390404 8.129545 2.423753 0.000000 21 C 3.491726 4.159106 6.818416 4.215534 4.791874 22 C 6.646803 7.273683 1.367406 8.001198 8.542295 23 C 2.365359 2.384782 8.629904 1.386162 1.385113 24 C 7.890909 7.762425 1.475678 9.245001 9.135353 25 C 4.666012 4.190048 7.299440 5.279992 4.851731 26 C 9.115339 9.127087 2.510762 10.481135 10.494471 27 C 8.058928 7.517298 2.482092 9.366377 8.896010 28 C 10.301871 10.113288 3.780893 11.660623 11.493857 29 C 9.375980 8.681269 3.761776 10.665389 10.048609 30 C 10.420907 9.916479 4.270238 11.746649 11.294448 31 C 11.767702 11.135077 5.705981 13.078509 12.502718 32 H 2.754512 3.835476 4.311138 3.979373 4.804524 33 H 4.136647 4.474075 3.596597 5.461204 5.726627 34 H 2.925430 4.168184 4.666850 4.207792 5.167333 35 H 4.583825 3.832175 4.100556 5.607215 4.993650 36 H 3.406248 2.990222 5.353787 4.191228 3.845335 37 H 4.579327 4.618831 4.323582 5.545401 5.575164 38 H 3.999821 2.888773 4.900289 5.050711 4.202138 39 H 3.348938 1.083057 6.579382 3.865515 2.147203 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838073 2.163536 8.897323 3.398483 1.083084 42 H 3.389130 4.640260 7.065909 4.039936 5.153786 43 H 7.562943 8.310613 2.211318 8.906865 9.566120 44 H 5.551169 4.730326 8.029458 6.047663 5.283389 45 H 9.255998 9.530178 2.741045 10.622079 10.870131 46 H 7.278555 6.543899 2.668202 8.543983 7.914391 47 H 11.243189 11.149530 4.656573 12.609538 12.527820 48 H 9.700002 8.750804 4.629251 10.935653 10.086034 21 22 23 24 25 21 C 0.000000 22 C 6.867609 0.000000 23 C 4.793902 8.835906 0.000000 24 C 7.817012 2.539588 9.776604 0.000000 25 C 2.088616 7.704314 5.338458 7.997310 0.000000 26 C 8.938961 3.035940 11.084364 1.399933 9.195438 27 C 7.884275 3.763272 9.710471 1.399827 7.702738 28 C 9.965309 4.416114 12.180638 2.421252 10.009193 29 C 9.027859 4.946908 10.939475 2.420815 8.652353 30 C 10.006973 5.211785 12.117210 2.794780 9.764366 31 C 11.236767 6.623737 13.388186 4.230547 10.841727 32 H 4.831082 4.224016 4.836642 5.693119 5.969592 33 H 3.243409 3.829511 6.113358 4.585531 3.882363 34 H 2.647156 4.489166 5.156192 5.921512 4.135070 35 H 6.336583 4.874078 5.750343 4.904310 6.507988 36 H 6.022257 5.793397 4.349343 6.405501 6.493226 37 H 6.910316 4.662599 5.961434 5.391954 7.551028 38 H 3.710289 5.646814 5.099103 5.568617 3.194232 39 H 4.615868 7.252671 3.371003 7.380091 4.214282 40 H 4.697707 8.506261 2.160709 9.964713 6.002099 41 H 5.603682 9.413096 2.143075 9.806585 5.336380 42 H 1.080393 6.910517 4.872170 8.184703 3.148066 43 H 7.604671 1.079786 9.805189 2.944075 8.506719 44 H 3.132449 8.545024 5.901561 8.591544 1.080254 45 H 9.156171 2.749301 11.340009 2.161333 9.637414 46 H 7.197622 4.021169 8.793284 2.144979 6.898999 47 H 10.864989 5.081478 13.177744 3.404590 10.970287 48 H 9.296390 5.885197 11.079621 3.404221 8.682606 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140804 8.074823 7.519127 8.387943 33 H 5.726467 4.789494 6.796198 6.024977 6.925602 34 H 6.986971 6.324491 8.191580 7.632483 8.477373 35 H 6.201698 4.737551 7.149406 5.917440 7.029277 36 H 7.666864 6.402983 8.731533 7.639934 8.721944 37 H 6.497232 5.641545 7.608500 6.888035 7.781216 38 H 6.926342 5.151276 7.762791 6.223327 7.459288 39 H 8.772857 6.957391 9.651396 8.028803 9.322644 40 H 11.143021 10.193590 12.371242 11.519802 12.545807 41 H 11.188277 9.440382 12.115171 10.514591 11.810764 42 H 9.238846 8.418532 10.348190 9.620534 10.522962 43 H 2.934095 4.300163 4.263565 5.301776 5.288124 44 H 9.792639 8.146955 10.498719 8.976889 10.127191 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238655 3.322206 0.000000 34 H 9.840971 2.599021 1.779351 0.000000 35 H 8.278158 3.058740 4.261114 4.720130 0.000000 36 H 10.008280 2.496809 4.737950 4.537817 1.776506 37 H 9.099735 2.478570 4.893222 4.857083 1.774729 38 H 8.624256 4.034606 2.557303 3.475648 3.466688 39 H 10.472419 4.285693 4.507772 4.622796 3.501458 40 H 13.904318 4.514580 6.141124 4.681951 6.487706 41 H 12.955625 5.777848 6.575299 6.168829 5.545175 42 H 11.801503 4.751534 3.639209 2.544055 6.733984 43 H 6.629020 5.160645 4.661197 5.263391 5.932396 44 H 11.108787 6.907176 4.771608 5.186596 7.116743 45 H 4.584772 6.835427 5.986969 7.042422 6.638842 46 H 4.601056 5.573714 4.243856 5.789865 3.927056 47 H 2.673484 8.952195 7.713019 9.050987 8.152404 48 H 2.675298 8.048722 6.475211 8.136709 6.159155 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807583 0.000000 39 H 3.114161 4.662170 2.413481 0.000000 40 H 5.007828 6.207932 6.026110 4.947820 0.000000 41 H 4.500190 6.268625 4.752597 2.497634 4.296163 42 H 6.248673 7.041140 4.525514 5.267173 4.289657 43 H 6.833327 5.630702 6.634513 8.310793 9.344200 44 H 7.180131 8.307862 3.719400 4.592640 6.800029 45 H 7.953069 6.665724 7.481915 9.286296 11.196328 46 H 5.601861 5.076289 4.192811 5.928569 9.423350 47 H 9.703387 8.498857 8.809598 10.713102 13.283100 48 H 7.904882 7.330881 6.277367 7.993158 11.847285 41 42 43 44 45 41 H 0.000000 42 H 6.055544 0.000000 43 H 10.456072 7.579690 0.000000 44 H 5.570335 4.163438 9.350228 0.000000 45 H 11.633132 9.333740 2.299868 10.316051 0.000000 46 H 8.415264 7.800364 4.763204 7.314286 4.292755 47 H 13.169167 11.201593 4.722874 11.469418 2.457479 48 H 10.449395 9.982933 6.317881 8.883954 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6418869802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5997159762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2868 1258. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000212 -0.000001811 -0.000001119 2 9 0.000000159 -0.000001379 -0.000000457 3 9 -0.000000156 0.000000950 -0.000000276 4 8 -0.000000190 0.000000917 0.000000191 5 7 -0.000000102 -0.000000180 0.000001442 6 7 0.000000008 -0.000000135 -0.000000793 7 7 -0.000000312 0.000000005 0.000002265 8 7 -0.000000247 -0.000000198 0.000002830 9 7 0.000000024 0.000001136 0.000000297 10 6 0.000000001 0.000000110 0.000000058 11 6 0.000000021 -0.000000251 -0.000001096 12 6 -0.000000030 -0.000000635 0.000000782 13 6 -0.000000028 0.000000159 0.000000054 14 6 -0.000000077 0.000000679 -0.000001604 15 6 -0.000000012 -0.000000742 -0.000000982 16 6 0.000000164 -0.000000383 -0.000000486 17 6 -0.000000032 0.000001278 0.000000120 18 6 0.000000224 -0.000000891 -0.000000661 19 6 -0.000000065 -0.000000298 -0.000000424 20 6 -0.000000096 0.000001574 -0.000000035 21 6 0.000000416 -0.000001307 0.000002122 22 6 0.000000042 -0.000001538 -0.000001072 23 6 0.000000021 0.000000671 -0.000000026 24 6 -0.000000022 -0.000000357 -0.000000550 25 6 0.000000437 0.000000223 0.000002604 26 6 -0.000000011 -0.000000829 -0.000000726 27 6 -0.000000003 0.000000510 -0.000000022 28 6 0.000000130 -0.000000354 -0.000000714 29 6 0.000000105 0.000000962 0.000000081 30 6 0.000000010 0.000000384 -0.000000049 31 6 -0.000000362 0.000000823 0.000000304 32 1 0.000000012 -0.000000745 -0.000001278 33 1 -0.000000007 -0.000000795 0.000000831 34 1 0.000000149 -0.000001356 0.000000463 35 1 -0.000000077 0.000001167 -0.000001463 36 1 -0.000000083 0.000000914 -0.000001766 37 1 -0.000000001 0.000000370 -0.000002406 38 1 0.000000020 0.000000935 0.000000903 39 1 -0.000000175 0.000001873 0.000000213 40 1 0.000000083 -0.000000801 -0.000000516 41 1 -0.000000161 0.000002239 0.000000133 42 1 0.000000081 -0.000001614 0.000001763 43 1 0.000000123 -0.000002278 -0.000001010 44 1 -0.000000126 0.000000860 0.000003293 45 1 0.000000126 -0.000001531 -0.000000996 46 1 -0.000000086 0.000000941 -0.000000046 47 1 0.000000016 -0.000000864 -0.000000608 48 1 -0.000000127 0.000001592 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000924 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 0.000000109 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= -6.82D-12 DEPred=-2.05D-11 R= 3.33D-01 Trust test= 3.33D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.86878587D-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= 2.86041012D-03 Quartic linear search produced a step of -0.36123. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 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0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 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 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.085505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716887 2.594891 2 9 0 -3.549013 -0.961849 1.776666 3 9 0 -6.994109 -0.947345 -1.385864 4 8 0 -0.814745 0.224926 -1.275979 5 7 0 -2.101894 2.015405 0.698687 6 7 0 1.550925 -1.060918 0.252292 7 7 0 -1.836198 2.723540 -0.423184 8 7 0 -3.642105 3.569115 0.631598 9 7 0 8.616241 1.014774 -1.665539 10 6 0 -1.510490 -0.227557 -0.142387 11 6 0 -0.881040 -1.589886 0.279219 12 6 0 -1.350817 0.812439 0.994242 13 6 0 -2.997669 -0.432026 -0.467445 14 6 0 -0.814504 -2.562931 -0.902286 15 6 0 0.484311 -1.420839 0.894333 16 6 0 -3.942818 -0.785159 0.493557 17 6 0 -3.470368 -0.263545 -1.768789 18 6 0 2.651574 -0.990977 1.079623 19 6 0 -5.287140 -0.963882 0.218987 20 6 0 -4.810633 -0.433419 -2.097503 21 6 0 -3.185546 2.525976 1.302942 22 6 0 2.407050 -1.309695 2.386691 23 6 0 -5.697940 -0.780519 -1.092144 24 6 0 3.945295 -0.575426 0.504097 25 6 0 -2.786468 3.642787 -0.416297 26 6 0 5.143789 -0.717364 1.213519 27 6 0 3.978000 -0.023373 -0.781860 28 6 0 6.346645 -0.308191 0.660817 29 6 0 5.176101 0.387216 -1.344898 30 6 0 6.366438 0.247987 -0.623223 31 6 0 7.610786 0.671990 -1.200503 32 1 0 -1.537714 -2.008201 1.047577 33 1 0 -0.294319 1.072319 1.085242 34 1 0 -1.710196 0.424357 1.946361 35 1 0 -0.148934 -2.172593 -1.672746 36 1 0 -1.807674 -2.710419 -1.333192 37 1 0 -0.435154 -3.531228 -0.567373 38 1 0 -0.997093 1.175210 -1.371446 39 1 0 -2.754322 0.001168 -2.537046 40 1 0 -5.985201 -1.234232 1.000770 41 1 0 -5.166142 -0.300275 -3.111879 42 1 0 -3.593491 2.113609 2.214416 43 1 0 3.090659 -1.315313 3.222504 44 1 0 -2.856921 4.391229 -1.192068 45 1 0 5.146232 -1.162929 2.202317 46 1 0 3.049894 0.079722 -1.331652 47 1 0 7.271343 -0.422553 1.214921 48 1 0 5.194712 0.816577 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443032 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605407 4.266533 6.290535 0.000000 5 N 5.066734 3.481414 6.087447 2.960046 0.000000 6 N 2.560455 5.323805 8.701382 3.096030 4.796469 7 N 5.960393 4.621166 6.403608 2.830847 1.353013 8 N 7.148900 4.674343 5.975324 4.776653 2.188781 9 N 9.351761 12.796454 15.735665 9.472017 11.021309 10 C 3.851082 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123277 6.368279 2.390937 3.829434 12 C 3.658210 2.931272 6.372479 2.405503 1.448654 13 C 5.009065 2.370808 4.132866 2.418774 2.855205 14 C 3.924384 4.149432 6.405582 2.812791 5.018132 15 C 1.746808 4.154142 7.832641 3.017672 4.305173 16 C 5.227570 1.353762 3.587325 3.733145 3.357714 17 C 6.243757 3.614425 3.609843 2.744777 3.626951 18 C 2.535818 6.239712 9.955889 4.363788 5.637278 19 C 6.533475 2.333978 2.342982 4.863179 4.387717 20 C 7.389969 4.108542 2.353320 4.132245 4.599206 21 C 5.931048 3.538566 5.813673 4.191224 1.341681 22 C 1.716823 5.997318 10.136334 5.113724 5.851173 23 C 7.488398 3.588989 1.339461 4.989019 4.894468 24 C 3.983694 7.611400 11.107692 5.144629 6.581699 25 C 7.093374 5.156864 6.301875 4.038381 2.088110 26 C 4.710919 8.714454 12.415242 6.526073 7.760992 27 C 4.967477 8.005169 11.027498 4.824542 6.581318 28 C 6.084588 9.979802 13.511963 7.437802 8.762325 29 C 6.286458 9.364388 12.243233 5.993440 7.732816 30 C 6.762838 10.273234 13.435574 7.210826 8.751220 31 C 8.194578 11.665079 14.695562 8.437720 9.987383 32 H 2.779034 2.381543 6.067890 3.302794 4.077920 33 H 3.339766 3.899865 7.421091 2.562086 2.075130 34 H 3.327042 2.309029 6.395704 3.350385 2.059503 35 H 4.385492 4.992483 6.959882 2.519688 5.193946 36 H 4.792724 3.970010 5.478167 3.099264 5.152525 37 H 3.834279 4.668228 7.096920 3.841212 5.928413 38 H 5.211169 4.581476 6.361576 0.972319 2.492381 39 H 6.448613 4.490773 4.494517 2.324289 3.866883 40 H 6.940285 2.571228 2.606956 5.834924 5.072620 41 H 8.342751 5.191402 2.596015 4.751949 5.410397 42 H 5.805430 3.106775 5.821998 4.844730 2.128836 43 H 2.454235 6.804457 11.093918 6.153119 6.665279 44 H 8.042159 6.160180 6.756793 4.640647 3.128827 45 H 4.446118 8.707979 12.661334 7.039739 8.055932 46 H 4.891285 7.368317 10.096524 3.867767 5.866009 47 H 6.788082 10.848341 14.510086 8.485789 9.698850 48 H 7.106961 9.826703 12.352713 6.131572 7.994526 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967685 2.255851 0.000000 9 N 7.609551 10.663808 12.730614 0.000000 10 C 3.197268 2.982266 4.422393 10.315720 0.000000 11 C 2.488973 4.473404 5.861992 10.038161 1.558814 12 C 3.532713 2.428374 3.602884 10.317830 1.548875 13 C 4.647927 3.362822 4.199087 11.764844 1.535959 14 C 3.030569 5.405568 6.924602 10.115409 2.552609 15 C 1.295926 4.929147 6.480431 8.866422 2.545180 16 C 5.505948 4.193952 4.366829 12.869788 2.575182 17 C 5.471193 3.661126 4.525554 12.154459 2.547077 18 C 1.378694 6.016325 7.784957 6.865581 4.404418 19 C 6.838835 5.091018 4.839881 14.169352 3.864693 20 C 6.810633 4.649409 4.983346 13.511655 3.841328 21 C 6.033558 2.199837 1.321850 12.262862 3.532242 22 C 2.313115 6.493653 7.967146 7.770314 4.786897 23 C 7.377816 5.257279 5.110485 14.437716 4.329266 24 C 2.456036 6.720765 8.646508 5.390157 5.504956 25 C 6.433104 1.322148 1.354853 11.768128 4.084448 26 C 3.735058 7.952284 9.793082 4.831894 6.808658 27 C 2.834901 6.440425 8.542238 4.834451 5.529389 28 C 4.871594 8.793485 10.714919 3.509022 7.898495 29 C 4.217821 7.448510 9.580802 3.511581 6.821619 30 C 5.066451 8.570392 10.619576 2.595380 7.905905 31 C 6.468036 9.698380 11.763395 1.159612 9.226401 32 H 3.327088 4.964031 5.975613 10.936278 2.141832 33 H 2.940992 2.716481 4.200887 9.325674 2.162366 34 H 3.963688 3.304068 3.917955 10.955808 2.197213 35 H 2.798413 5.327324 7.104889 9.326717 2.824712 36 H 4.063841 5.509704 6.830673 11.074544 2.769646 37 H 3.273957 6.411384 7.882699 10.188221 3.500172 38 H 3.758881 2.000156 4.091339 9.619170 1.934403 39 H 5.238663 3.566886 4.853732 11.448871 2.708103 40 H 7.575186 5.908116 5.357101 15.012306 4.726863 41 H 7.550842 5.240330 5.595399 13.920321 4.710303 42 H 6.355515 3.227542 2.150854 12.858423 3.921030 43 H 3.355244 7.340116 8.712092 7.736558 5.803127 44 H 7.158295 2.101011 2.148986 11.969047 4.924215 45 H 4.091361 8.411434 10.104170 5.634151 7.119305 46 H 2.461067 5.629297 7.798273 5.654204 4.722910 47 H 5.835867 9.773872 11.635163 3.488797 8.888245 48 H 4.850069 7.532936 9.720975 3.493037 7.133044 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892267 3.867347 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859429 4.490455 17 C 3.557828 3.644802 1.394750 3.618234 4.906224 18 C 3.671335 4.390756 5.883858 4.291002 2.217238 19 C 4.450756 4.387593 2.448620 4.880438 5.828769 20 C 4.735814 4.804309 2.438019 4.683206 6.161374 21 C 4.826912 2.529374 3.452441 6.031736 5.404828 22 C 3.915543 4.534747 6.174737 4.771413 2.436475 23 C 5.073287 5.078189 2.793414 5.202017 6.525054 24 C 4.936923 5.496837 7.012075 5.346380 3.584050 25 C 5.612065 3.472979 4.080604 6.529606 6.168959 26 C 6.158958 6.675948 8.318075 6.586653 4.723080 27 C 5.214415 5.678857 6.994698 5.425122 4.119271 28 C 7.350360 7.785751 9.412997 7.668716 5.971556 29 C 6.575382 6.946442 8.261452 6.692281 5.504190 30 C 7.531143 7.905114 9.390057 7.716545 6.299791 31 C 8.911608 9.227510 10.690908 9.029904 7.717183 32 H 1.093884 2.827328 2.628894 2.152376 2.111176 33 H 2.842754 1.091791 3.461501 4.175632 2.618884 34 H 2.742999 1.089171 2.866608 4.223854 3.054076 35 H 2.164646 4.179445 3.549311 1.090393 2.748823 36 H 2.171201 4.246905 2.712320 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726855 38 H 3.222409 2.419339 2.720795 3.771888 3.750704 39 H 3.737912 3.885612 2.128408 3.606929 4.928003 40 H 5.167164 5.066203 3.424111 5.667730 6.473078 41 H 5.614690 5.714461 3.422377 5.379467 7.016624 42 H 4.981793 2.865564 3.745350 6.269499 5.555485 43 H 4.951031 5.405478 7.173817 5.815561 3.496365 44 H 6.468580 4.456011 4.879414 7.253673 7.021185 45 H 6.341025 6.897330 8.601451 6.865052 4.848798 46 H 4.564509 5.031194 6.130396 4.701228 3.713342 47 H 8.288519 8.712953 10.405913 8.628135 6.867543 48 H 7.040395 7.345913 8.495958 7.042680 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791229 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129548 2.423753 0.000000 21 C 3.491731 4.159097 6.818416 4.215539 4.791864 22 C 6.646798 7.273685 1.367406 8.001193 8.542296 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890908 7.762431 1.475678 9.245001 9.135358 25 C 4.666015 4.190034 7.299442 5.279995 4.851717 26 C 9.115337 9.127092 2.510762 10.481132 10.494475 27 C 8.058931 7.517307 2.482092 9.366380 8.896018 28 C 10.301871 10.113295 3.780892 11.660622 11.493863 29 C 9.375984 8.681279 3.761776 10.665394 10.048618 30 C 10.420909 9.916488 4.270238 11.746651 11.294456 31 C 11.767705 11.135086 5.705980 13.078513 12.502727 32 H 2.754504 3.835478 4.311138 3.979366 4.804526 33 H 4.136649 4.474071 3.596597 5.461206 5.726623 34 H 2.925436 4.168184 4.666846 4.207797 5.167334 35 H 4.583819 3.832181 4.100560 5.607210 4.993655 36 H 3.406241 2.990233 5.353788 4.191222 3.845344 37 H 4.579321 4.618840 4.323582 5.545395 5.575172 38 H 3.999822 2.888769 4.900294 5.050712 4.202135 39 H 3.348938 1.083057 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897328 3.398483 1.083084 42 H 3.389137 4.640253 7.065908 4.039943 5.153779 43 H 7.562938 8.310614 2.211318 8.906859 9.566120 44 H 5.551171 4.730311 8.029461 6.047665 5.283373 45 H 9.255993 9.530182 2.741044 10.622074 10.870134 46 H 7.278560 6.543908 2.668203 8.543988 7.914401 47 H 11.243187 11.149536 4.656573 12.609536 12.527826 48 H 9.700009 8.750815 4.629251 10.935660 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793899 8.835903 0.000000 24 C 7.817016 2.539588 9.776606 0.000000 25 C 2.088616 7.704314 5.338453 7.997317 0.000000 26 C 8.938963 3.035939 11.084365 1.399933 9.195444 27 C 7.884286 3.763272 9.710477 1.399827 7.702753 28 C 9.965315 4.416114 12.180641 2.421252 10.009204 29 C 9.027873 4.946909 10.939482 2.420815 8.652372 30 C 10.006985 5.211785 12.117216 2.794780 9.764383 31 C 11.236782 6.623737 13.388193 4.230547 10.841747 32 H 4.831078 4.224015 4.836640 5.693119 5.969588 33 H 3.243409 3.829511 6.113357 4.585534 3.882361 34 H 2.647158 4.489158 5.156195 5.921509 4.135070 35 H 6.336583 4.874082 5.750342 4.904314 6.507987 36 H 6.022256 5.793398 4.349344 6.405503 6.493225 37 H 6.910315 4.662599 5.961435 5.391952 7.551027 38 H 3.710289 5.646816 5.099102 5.568625 3.194231 39 H 4.615855 7.252676 3.371003 7.380100 4.214262 40 H 4.697717 8.506253 2.160709 9.964710 6.002107 41 H 5.603668 9.413099 2.143075 9.806593 5.336361 42 H 1.080393 6.910512 4.872168 8.184705 3.148067 43 H 7.604668 1.079786 9.805186 2.944075 8.506718 44 H 3.132449 8.545024 5.901555 8.591553 1.080254 45 H 9.156168 2.749300 11.340008 2.161333 9.637415 46 H 7.197636 4.021170 8.793292 2.144979 6.899017 47 H 10.864993 5.081477 13.177746 3.404590 10.970297 48 H 9.296409 5.885198 11.079630 3.404221 8.682631 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435769 32 H 6.807076 6.140805 8.074822 7.519127 8.387942 33 H 5.726468 4.789501 6.796202 6.024985 6.925609 34 H 6.986966 6.324494 8.191578 7.632487 8.477375 35 H 6.201703 4.737553 7.149410 5.917441 7.029279 36 H 7.666866 6.402984 8.731535 7.639935 8.721945 37 H 6.497231 5.641540 7.608497 6.888029 7.781210 38 H 6.926349 5.151288 7.762800 6.223341 7.459301 39 H 8.772866 6.957402 9.651406 8.028815 9.322655 40 H 11.143016 10.193592 12.371239 11.519805 12.545808 41 H 11.188284 9.440392 12.115179 10.514602 11.810774 42 H 9.238845 8.418541 10.348193 9.620546 10.522971 43 H 2.934094 4.300164 4.263565 5.301777 5.288124 44 H 9.792647 8.146971 10.498732 8.976911 10.127211 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238663 3.322206 0.000000 34 H 9.840974 2.599020 1.779351 0.000000 35 H 8.278159 3.058740 4.261114 4.720130 0.000000 36 H 10.008281 2.496808 4.737951 4.537819 1.776506 37 H 9.099727 2.478571 4.893222 4.857083 1.774729 38 H 8.624270 4.034606 2.557302 3.475649 3.466689 39 H 10.472431 4.285699 4.507766 4.622794 3.501471 40 H 13.904320 4.514571 6.141128 4.681958 6.487698 41 H 12.955637 5.777851 6.575294 6.168829 5.545183 42 H 11.801515 4.751531 3.639210 2.544057 6.733983 43 H 6.629020 5.160644 4.661197 5.263384 5.932400 44 H 11.108812 6.907171 4.771607 5.186597 7.116741 45 H 4.584772 6.835426 5.986968 7.042414 6.638849 46 H 4.601056 5.573716 4.243865 5.789871 3.927056 47 H 2.673484 8.952194 7.713021 9.050983 8.152408 48 H 2.675298 8.048723 6.475221 8.136717 6.159154 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807584 0.000000 39 H 3.114179 4.662186 2.413473 0.000000 40 H 5.007818 6.207921 6.026113 4.947820 0.000000 41 H 4.500204 6.268638 4.752591 2.497633 4.296163 42 H 6.248673 7.041139 4.525514 5.267163 4.289668 43 H 6.833327 5.630702 6.634516 8.310797 9.344191 44 H 7.180129 8.307860 3.719398 4.592617 6.800036 45 H 7.953072 6.665725 7.481919 9.286303 11.196320 46 H 5.601862 5.076283 4.192825 5.928581 9.423354 47 H 9.703389 8.498854 8.809606 10.713111 13.283096 48 H 7.904882 7.330873 6.277383 7.993171 11.847291 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456074 7.579684 0.000000 44 H 5.570312 4.163438 9.350229 0.000000 45 H 11.633138 9.333735 2.299866 10.316054 0.000000 46 H 8.415275 7.800376 4.763206 7.314304 4.292755 47 H 13.169175 11.201594 4.722873 11.469430 2.457479 48 H 10.449408 9.982950 6.317882 8.883981 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629033 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6418385688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5996675625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2458 2078. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3436 2641. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000124 -0.000001802 -0.000001158 2 9 0.000000077 -0.000001201 -0.000000396 3 9 -0.000000121 0.000000945 -0.000000270 4 8 -0.000000134 0.000000758 0.000000173 5 7 -0.000000186 -0.000000703 0.000001610 6 7 0.000000042 -0.000000274 -0.000000737 7 7 -0.000000050 0.000000328 0.000001976 8 7 0.000000183 -0.000000510 0.000002684 9 7 -0.000000188 0.000001213 0.000000373 10 6 0.000000036 0.000000081 -0.000000013 11 6 0.000000046 -0.000000124 -0.000000977 12 6 0.000000190 -0.000000688 0.000000662 13 6 0.000000007 0.000000193 -0.000000032 14 6 -0.000000040 0.000000727 -0.000001658 15 6 0.000000087 -0.000000584 -0.000001007 16 6 0.000000083 -0.000000509 -0.000000291 17 6 -0.000000112 0.000001380 0.000000064 18 6 0.000000087 -0.000000771 -0.000000795 19 6 -0.000000104 -0.000000101 -0.000000407 20 6 -0.000000141 0.000001383 -0.000000004 21 6 0.000000116 -0.000000838 0.000002104 22 6 0.000000117 -0.000001731 -0.000001008 23 6 0.000000063 0.000000759 -0.000000116 24 6 -0.000000005 -0.000000385 -0.000000588 25 6 -0.000000128 0.000000426 0.000002831 26 6 0.000000001 -0.000000897 -0.000000752 27 6 -0.000000083 0.000000496 -0.000000018 28 6 0.000000011 -0.000000523 -0.000000417 29 6 -0.000000146 0.000000987 0.000000051 30 6 -0.000000109 0.000000415 -0.000000007 31 6 0.000000281 0.000000917 0.000000022 32 1 0.000000068 -0.000000878 -0.000001277 33 1 0.000000089 -0.000000806 0.000000936 34 1 -0.000000022 -0.000001389 0.000000442 35 1 -0.000000069 0.000001169 -0.000001455 36 1 -0.000000085 0.000000937 -0.000001769 37 1 -0.000000020 0.000000375 -0.000002405 38 1 0.000000026 0.000000995 0.000001000 39 1 -0.000000128 0.000001683 0.000000185 40 1 0.000000072 -0.000000705 -0.000000494 41 1 -0.000000142 0.000002134 0.000000131 42 1 0.000000086 -0.000001617 0.000001738 43 1 0.000000152 -0.000002287 -0.000001002 44 1 -0.000000063 0.000000802 0.000003337 45 1 0.000000134 -0.000001568 -0.000001014 46 1 -0.000000083 0.000000955 -0.000000028 47 1 0.000000093 -0.000000862 -0.000000604 48 1 -0.000000110 0.000001697 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000068 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 3.09D-11 DEPred=-2.09D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.53811037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86040990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000015 0.000004 NO Predicted change in Energy=-1.456400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716893 2.594895 2 9 0 -3.549024 -0.961834 1.776669 3 9 0 -6.994107 -0.947346 -1.385875 4 8 0 -0.814742 0.224917 -1.275975 5 7 0 -2.101888 2.015404 0.698684 6 7 0 1.550922 -1.060927 0.252295 7 7 0 -1.836182 2.723539 -0.423185 8 7 0 -3.642079 3.569133 0.631597 9 7 0 8.616224 1.014807 -1.665543 10 6 0 -1.510490 -0.227563 -0.142384 11 6 0 -0.881043 -1.589892 0.279226 12 6 0 -1.350818 0.812435 0.994244 13 6 0 -2.997668 -0.432031 -0.467444 14 6 0 -0.814510 -2.562938 -0.902277 15 6 0 0.484309 -1.420846 0.894337 16 6 0 -3.942823 -0.785153 0.493556 17 6 0 -3.470362 -0.263559 -1.768792 18 6 0 2.651573 -0.990986 1.079624 19 6 0 -5.287145 -0.963873 0.218983 20 6 0 -4.810627 -0.433434 -2.097510 21 6 0 -3.185534 2.525987 1.302940 22 6 0 2.407051 -1.309703 2.386692 23 6 0 -5.697939 -0.780521 -1.092151 24 6 0 3.945291 -0.575431 0.504095 25 6 0 -2.786440 3.642798 -0.416297 26 6 0 5.143788 -0.717377 1.213510 27 6 0 3.977989 -0.023362 -0.781854 28 6 0 6.346642 -0.308195 0.660807 29 6 0 5.176087 0.387237 -1.344892 30 6 0 6.366428 0.248000 -0.623226 31 6 0 7.610772 0.672014 -1.200506 32 1 0 -1.537718 -2.008205 1.047585 33 1 0 -0.294319 1.072310 1.085251 34 1 0 -1.710205 0.424356 1.946361 35 1 0 -0.148940 -2.172602 -1.672739 36 1 0 -1.807680 -2.710427 -1.333182 37 1 0 -0.435160 -3.531236 -0.567364 38 1 0 -0.997083 1.175201 -1.371442 39 1 0 -2.754313 0.001144 -2.537048 40 1 0 -5.985209 -1.234213 1.000766 41 1 0 -5.166130 -0.300299 -3.111889 42 1 0 -3.593485 2.113623 2.214412 43 1 0 3.090661 -1.315320 3.222505 44 1 0 -2.856884 4.391242 -1.192066 45 1 0 5.146237 -1.162954 2.202302 46 1 0 3.049880 0.079741 -1.331640 47 1 0 7.271342 -0.422563 1.214905 48 1 0 5.194692 0.816612 -2.340185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443046 0.000000 3 F 8.743280 4.676590 0.000000 4 O 4.605405 4.266534 6.290535 0.000000 5 N 5.066737 3.481408 6.087453 2.960045 0.000000 6 N 2.560455 5.323813 8.701380 3.096024 4.796467 7 N 5.960392 4.621164 6.403621 2.830848 1.353013 8 N 7.148904 4.674346 5.975355 4.776657 2.188781 9 N 9.351761 12.796452 15.735650 9.472001 11.021283 10 C 3.851083 2.894398 5.668722 1.404932 2.467397 11 C 2.836571 3.123286 6.368279 2.390936 3.829435 12 C 3.658213 2.931267 6.372480 2.405504 1.448654 13 C 5.009068 2.370808 4.132866 2.418775 2.855208 14 C 3.924383 4.149440 6.405577 2.812789 5.018131 15 C 1.746808 4.154152 7.832642 3.017668 4.305173 16 C 5.227578 1.353762 3.587325 3.733145 3.357714 17 C 6.243757 3.614426 3.609843 2.744777 3.626959 18 C 2.535818 6.239721 9.955889 4.363782 5.637276 19 C 6.533484 2.333978 2.342982 4.863179 4.387718 20 C 7.389970 4.108542 2.353320 4.132245 4.599215 21 C 5.931054 3.538565 5.813691 4.191227 1.341681 22 C 1.716823 5.997330 10.136337 5.113720 5.851174 23 C 7.488403 3.588989 1.339461 4.989019 4.894473 24 C 3.983694 7.611406 11.107688 5.144620 6.581691 25 C 7.093375 5.156866 6.301901 4.038385 2.088110 26 C 4.710920 8.714465 12.415240 6.526065 7.760989 27 C 4.967475 8.005167 11.027487 4.824527 6.581296 28 C 6.084589 9.979810 13.511958 7.437792 8.762317 29 C 6.286456 9.364385 12.243219 5.993424 7.732791 30 C 6.762838 10.273236 13.435563 7.210811 8.751202 31 C 8.194579 11.665079 14.695549 8.437705 9.987361 32 H 2.779035 2.381556 6.067893 3.302795 4.077922 33 H 3.339762 3.899860 7.421093 2.562089 2.075130 34 H 3.327053 2.309020 6.395700 3.350385 2.059502 35 H 4.385491 4.992489 6.959875 2.519684 5.193943 36 H 4.792724 3.970017 5.478161 3.099264 5.152525 37 H 3.834279 4.668240 7.096917 3.841210 5.928413 38 H 5.211165 4.581476 6.361581 0.972319 2.492379 39 H 6.448609 4.490774 4.494517 2.324289 3.866893 40 H 6.940297 2.571228 2.606957 5.834924 5.072618 41 H 8.342750 5.191402 2.596015 4.751949 5.410409 42 H 5.805439 3.106772 5.822012 4.844732 2.128836 43 H 2.454235 6.804470 11.093922 6.153114 6.665280 44 H 8.042159 6.160184 6.756826 4.640653 3.128827 45 H 4.446122 8.707995 12.661336 7.039734 8.055938 46 H 4.891281 7.368311 10.096510 3.867748 5.865980 47 H 6.788084 10.848351 14.510082 8.485780 9.698846 48 H 7.106959 9.826695 12.352695 6.131553 7.994492 6 7 8 9 10 6 N 0.000000 7 N 5.123566 0.000000 8 N 6.967681 2.255850 0.000000 9 N 7.609551 10.663770 12.730570 0.000000 10 C 3.197266 2.982269 4.422399 10.315708 0.000000 11 C 2.488972 4.473406 5.861998 10.038160 1.558814 12 C 3.532714 2.428374 3.602884 10.317817 1.548875 13 C 4.647925 3.362830 4.199103 11.764832 1.535959 14 C 3.030568 5.405569 6.924609 10.115413 2.552607 15 C 1.295926 4.929145 6.480432 8.866422 2.545180 16 C 5.505951 4.193957 4.366842 12.869779 2.575183 17 C 5.471187 3.661141 4.525581 12.154441 2.547076 18 C 1.378694 6.016317 7.784951 6.865582 4.404417 19 C 6.838836 5.091024 4.839900 14.169342 3.864693 20 C 6.810627 4.649426 4.983379 13.511636 3.841328 21 C 6.033558 2.199837 1.321850 12.262831 3.532247 22 C 2.313114 6.493649 7.967143 7.770314 4.786897 23 C 7.377814 5.257291 5.110514 14.437701 4.329266 24 C 2.456036 6.720749 8.646493 5.390158 5.504952 25 C 6.433098 1.322148 1.354853 11.768079 4.084455 26 C 3.735057 7.952273 9.793072 4.831896 6.808655 27 C 2.834900 6.440395 8.542207 4.834451 5.529379 28 C 4.871593 8.793467 10.714900 3.509023 7.898490 29 C 4.217820 7.448474 9.580764 3.511581 6.821607 30 C 5.066450 8.570362 10.619544 2.595381 7.905897 31 C 6.468036 9.698346 11.763356 1.159612 9.226391 32 H 3.327089 4.964035 5.975624 10.936279 2.141834 33 H 2.940992 2.716482 4.200884 9.325661 2.162367 34 H 3.963695 3.304068 3.917954 10.955803 2.197212 35 H 2.798411 5.327322 7.104893 9.326721 2.824709 36 H 4.063840 5.509708 6.830684 11.074547 2.769645 37 H 3.273956 6.411385 7.882707 10.188231 3.500171 38 H 3.758872 2.000156 4.091342 9.619142 1.934404 39 H 5.238652 3.566906 4.853760 11.448849 2.708103 40 H 7.575190 5.908118 5.357114 15.012299 4.726864 41 H 7.550833 5.240351 5.595437 13.920298 4.710303 42 H 6.355517 3.227543 2.150854 12.858399 3.921033 43 H 3.355244 7.340110 8.712088 7.736559 5.803127 44 H 7.158287 2.101011 2.148986 11.968989 4.924223 45 H 4.091360 8.411431 10.104170 5.634153 7.119306 46 H 2.461067 5.629259 7.798236 5.654204 4.722896 47 H 5.835866 9.773857 11.635147 3.488799 8.888242 48 H 4.850068 7.532891 9.720925 3.493036 7.133029 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908652 3.081563 0.000000 15 C 1.507025 2.892268 3.867347 2.493818 0.000000 16 C 3.173017 3.085687 1.393390 3.859432 4.490460 17 C 3.557824 3.644804 1.394750 3.618224 4.906220 18 C 3.671335 4.390757 5.883857 4.291002 2.217237 19 C 4.450760 4.387592 2.448620 4.880440 5.828774 20 C 4.735811 4.804312 2.438019 4.683196 6.161370 21 C 4.826917 2.529375 3.452451 6.031741 5.404831 22 C 3.915543 4.534750 6.174738 4.771412 2.436475 23 C 5.073287 5.078190 2.793414 5.202013 6.525055 24 C 4.936922 5.496834 7.012071 5.346380 3.584049 25 C 5.612070 3.472980 4.080620 6.529613 6.168959 26 C 6.158958 6.675950 8.318073 6.586651 4.723080 27 C 5.214413 5.678844 6.994688 5.425127 4.119269 28 C 7.350359 7.785749 9.412992 7.668716 5.971556 29 C 6.575380 6.946427 8.261440 6.692287 5.504189 30 C 7.531142 7.905104 9.390048 7.716548 6.299791 31 C 8.911607 9.227499 10.690898 9.029908 7.717182 32 H 1.093884 2.827328 2.628896 2.152375 2.111177 33 H 2.842753 1.091791 3.461502 4.175631 2.618881 34 H 2.743000 1.089170 2.866604 4.223854 3.054082 35 H 2.164646 4.179444 3.549307 1.090393 2.748822 36 H 2.171201 4.246903 2.712317 1.092620 3.446458 37 H 2.164334 4.705797 4.022625 1.092554 2.726855 38 H 3.222408 2.419338 2.720799 3.771888 3.750699 39 H 3.737905 3.885616 2.128408 3.606914 4.927995 40 H 5.167169 5.066201 3.424111 5.667734 6.473084 41 H 5.614684 5.714465 3.422377 5.379453 7.016619 42 H 4.981798 2.865564 3.745357 6.269504 5.555490 43 H 4.951032 5.405481 7.173819 5.815560 3.496365 44 H 6.468587 4.456013 4.879432 7.253681 7.021184 45 H 6.341025 6.897339 8.601452 6.865047 4.848798 46 H 4.564507 5.031175 6.130382 4.701236 3.713340 47 H 8.288518 8.712953 10.405910 8.628133 6.867543 48 H 7.040393 7.345892 8.495942 7.042688 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791223 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129543 2.423753 0.000000 21 C 3.491739 4.159114 6.818415 4.215549 4.791885 22 C 6.646805 7.273682 1.367406 8.001200 8.542294 23 C 2.365359 2.384783 8.629904 1.386161 1.385113 24 C 7.890908 7.762422 1.475678 9.245001 9.135349 25 C 4.666027 4.190062 7.299433 5.280011 4.851749 26 C 9.115340 9.127084 2.510762 10.481135 10.494468 27 C 8.058924 7.517292 2.482091 9.366373 8.896004 28 C 10.301871 10.113284 3.780893 11.660622 11.493853 29 C 9.375975 8.681262 3.761775 10.665384 10.048601 30 C 10.420905 9.916474 4.270238 11.746646 11.294442 31 C 11.767699 11.135070 5.705981 13.078506 12.502711 32 H 2.754511 3.835477 4.311139 3.979373 4.804525 33 H 4.136647 4.474076 3.596596 5.461205 5.726628 34 H 2.925429 4.168183 4.666855 4.207791 5.167332 35 H 4.583819 3.832169 4.100559 5.607209 4.993642 36 H 3.406242 2.990222 5.353788 4.191222 3.845333 37 H 4.579325 4.618831 4.323581 5.545399 5.575163 38 H 3.999824 2.888776 4.900284 5.050714 4.202142 39 H 3.348938 1.083057 6.579380 3.865515 2.147202 40 H 2.151803 3.864851 8.640566 1.082387 3.408843 41 H 3.838072 2.163536 8.897320 3.398482 1.083084 42 H 3.389142 4.640266 7.065910 4.039950 5.153795 43 H 7.562945 8.310612 2.211318 8.906867 9.566119 44 H 5.551185 4.730343 8.029449 6.047684 5.283411 45 H 9.256001 9.530177 2.741045 10.622082 10.870129 46 H 7.278549 6.543892 2.668202 8.543977 7.914384 47 H 11.243190 11.149527 4.656573 12.609539 12.527816 48 H 9.699996 8.750796 4.629251 10.935646 10.086025 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793916 8.835906 0.000000 24 C 7.817007 2.539588 9.776601 0.000000 25 C 2.088616 7.704308 5.338478 7.997298 0.000000 26 C 8.938960 3.035941 11.084363 1.399933 9.195429 27 C 7.884263 3.763271 9.710466 1.399827 7.702718 28 C 9.965304 4.416116 12.180635 2.421252 10.009180 29 C 9.027844 4.946907 10.939469 2.420815 8.652330 30 C 10.006963 5.211786 12.117206 2.794780 9.764347 31 C 11.236755 6.623738 13.388180 4.230548 10.841705 32 H 4.831087 4.224016 4.836643 5.693119 5.969597 33 H 3.243406 3.829509 6.113359 4.585530 3.882360 34 H 2.647156 4.489170 5.156191 5.921515 4.135070 35 H 6.336585 4.874080 5.750336 4.904313 6.507990 36 H 6.022263 5.793397 4.349338 6.405503 6.493236 37 H 6.910321 4.662598 5.961432 5.391953 7.551033 38 H 3.710290 5.646809 5.099107 5.568609 3.194234 39 H 4.615874 7.252670 3.371002 7.380087 4.214293 40 H 4.697723 8.506263 2.160709 9.964713 6.002118 41 H 5.603692 9.413095 2.143075 9.806581 5.336398 42 H 1.080393 6.910519 4.872181 8.184701 3.148067 43 H 7.604669 1.079786 9.805190 2.944075 8.506711 44 H 3.132450 8.545016 5.901585 8.591530 1.080254 45 H 9.156175 2.749304 11.340009 2.161333 9.637410 46 H 7.197605 4.021167 8.793278 2.144979 6.898976 47 H 10.864987 5.081479 13.177742 3.404590 10.970276 48 H 9.296370 5.885196 11.079613 3.404221 8.682577 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140804 8.074823 7.519127 8.387943 33 H 5.726469 4.789488 6.796199 6.024971 6.925600 34 H 6.986977 6.324489 8.191585 7.632480 8.477375 35 H 6.201700 4.737558 7.149408 5.917446 7.029281 36 H 7.666864 6.402987 8.731533 7.639939 8.721947 37 H 6.497228 5.641549 7.608498 6.888039 7.781217 38 H 6.926336 5.151263 7.762783 6.223313 7.459277 39 H 8.772853 6.957385 9.651391 8.028795 9.322637 40 H 11.143023 10.193587 12.371242 11.519798 12.545805 41 H 11.188272 9.440375 12.115165 10.514582 11.810756 42 H 9.238848 8.418523 10.348189 9.620522 10.522956 43 H 2.934097 4.300162 4.263567 5.301775 5.288124 44 H 9.792627 8.146932 10.498702 8.976861 10.127167 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238652 3.322203 0.000000 34 H 9.840972 2.599020 1.779351 0.000000 35 H 8.278162 3.058740 4.261114 4.720130 0.000000 36 H 10.008284 2.496807 4.737951 4.537816 1.776506 37 H 9.099736 2.478571 4.893221 4.857084 1.774729 38 H 8.624244 4.034606 2.557304 3.475648 3.466686 39 H 10.472411 4.285695 4.507773 4.622795 3.501453 40 H 13.904316 4.514580 6.141125 4.681950 6.487699 41 H 12.955617 5.777849 6.575301 6.168828 5.545167 42 H 11.801494 4.751539 3.639207 2.544055 6.733985 43 H 6.629021 5.160645 4.661193 5.263396 5.932399 44 H 11.108760 6.907181 4.771606 5.186597 7.116745 45 H 4.584773 6.835428 5.986974 7.042432 6.638842 46 H 4.601056 5.573714 4.243846 5.789859 3.927066 47 H 2.673484 8.952195 7.713021 9.050994 8.152405 48 H 2.675298 8.048722 6.475202 8.136704 6.159163 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807583 0.000000 39 H 3.114164 4.662171 2.413484 0.000000 40 H 5.007821 6.207929 6.026114 4.947820 0.000000 41 H 4.500189 6.268624 4.752600 2.497633 4.296163 42 H 6.248678 7.041145 4.525515 5.267177 4.289672 43 H 6.833327 5.630702 6.634508 8.310791 9.344202 44 H 7.180142 8.307867 3.719402 4.592653 6.800050 45 H 7.953067 6.665718 7.481911 9.286293 11.196332 46 H 5.601868 5.076296 4.192795 5.928562 9.423345 47 H 9.703387 8.498853 8.809591 10.713097 13.283101 48 H 7.904889 7.330888 6.277351 7.993148 11.847279 41 42 43 44 45 41 H 0.000000 42 H 6.055551 0.000000 43 H 10.456070 7.579691 0.000000 44 H 5.570358 4.163439 9.350218 0.000000 45 H 11.633129 9.333747 2.299874 10.316044 0.000000 46 H 8.415256 7.800350 4.763202 7.314259 4.292755 47 H 13.169161 11.201595 4.722877 11.469402 2.457480 48 H 10.449385 9.982918 6.317879 8.883920 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832991 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6415826995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994117308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2444 880. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2232 2104. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000143 -0.000001866 -0.000001255 2 9 0.000000148 -0.000001362 -0.000000519 3 9 -0.000000049 0.000000941 -0.000000210 4 8 -0.000000145 0.000000922 0.000000180 5 7 0.000000181 -0.000000463 0.000001670 6 7 0.000000023 -0.000000109 -0.000000796 7 7 0.000000152 0.000000259 0.000002034 8 7 -0.000000060 -0.000000469 0.000002800 9 7 0.000000044 0.000001134 0.000000333 10 6 -0.000000005 0.000000093 0.000000048 11 6 -0.000000015 -0.000000188 -0.000000974 12 6 0.000000001 -0.000000678 0.000000743 13 6 -0.000000023 0.000000270 -0.000000167 14 6 -0.000000031 0.000000529 -0.000001774 15 6 0.000000008 -0.000000770 -0.000000802 16 6 -0.000000019 -0.000000343 -0.000000204 17 6 -0.000000076 0.000001216 0.000000082 18 6 0.000000001 -0.000000812 -0.000000751 19 6 0.000000161 -0.000000293 -0.000000272 20 6 -0.000000105 0.000001572 0.000000027 21 6 0.000000006 -0.000000833 0.000001909 22 6 0.000000142 -0.000001623 -0.000000934 23 6 -0.000000124 0.000000737 -0.000000310 24 6 0.000000045 -0.000000312 -0.000000481 25 6 -0.000000201 0.000000112 0.000002891 26 6 0.000000192 -0.000000817 -0.000000650 27 6 0.000000009 0.000000613 -0.000000335 28 6 0.000000042 -0.000000407 -0.000000521 29 6 0.000000054 0.000000895 0.000000131 30 6 0.000000068 0.000000477 -0.000000172 31 6 -0.000000502 0.000000764 0.000000311 32 1 0.000000067 -0.000000717 -0.000001286 33 1 0.000000029 -0.000000776 0.000000824 34 1 0.000000127 -0.000001398 0.000000469 35 1 -0.000000077 0.000001161 -0.000001457 36 1 -0.000000031 0.000000920 -0.000001741 37 1 -0.000000036 0.000000395 -0.000002396 38 1 -0.000000068 0.000000923 0.000000948 39 1 -0.000000125 0.000001853 0.000000241 40 1 0.000000033 -0.000000788 -0.000000496 41 1 -0.000000170 0.000002218 0.000000111 42 1 0.000000131 -0.000001568 0.000001727 43 1 0.000000179 -0.000002301 -0.000001018 44 1 -0.000000072 0.000000781 0.000003292 45 1 0.000000103 -0.000001530 -0.000000998 46 1 -0.000000038 0.000000904 -0.000000037 47 1 0.000000025 -0.000000854 -0.000000588 48 1 -0.000000141 0.000001587 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000918 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 0.000000101 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -3.32D-11 DEPred=-1.46D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.52070431D-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= 2.86041060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 -0.00000 0.00000 0.00000 0.00000 1.36991 D8 3.03581 -0.00000 0.00000 -0.00001 -0.00001 3.03580 D9 0.01144 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03238 0.00000 0.00000 0.00001 0.00001 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-3.12982 D102 0.02599 -0.00000 0.00000 -0.00001 -0.00001 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13166 0.00000 0.00000 0.00001 0.00001 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 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 0.000033 0.000004 NO Predicted change in Energy=-4.751688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716867 2.594889 2 9 0 -3.548999 -0.961899 1.776662 3 9 0 -6.994117 -0.947349 -1.385844 4 8 0 -0.814754 0.224933 -1.275983 5 7 0 -2.101906 2.015406 0.698682 6 7 0 1.550930 -1.060911 0.252289 7 7 0 -1.836212 2.723538 -0.423191 8 7 0 -3.642118 3.569116 0.631591 9 7 0 8.616262 1.014737 -1.665535 10 6 0 -1.510494 -0.227555 -0.142390 11 6 0 -0.881034 -1.589881 0.279212 12 6 0 -1.350827 0.812442 0.994240 13 6 0 -2.997672 -0.432031 -0.467443 14 6 0 -0.814492 -2.562919 -0.902298 15 6 0 0.484315 -1.420830 0.894328 16 6 0 -3.942813 -0.785188 0.493558 17 6 0 -3.470382 -0.263523 -1.768781 18 6 0 2.651577 -0.990967 1.079623 19 6 0 -5.287136 -0.963912 0.218994 20 6 0 -4.810649 -0.433396 -2.097488 21 6 0 -3.185557 2.525979 1.302938 22 6 0 2.407049 -1.309676 2.386692 23 6 0 -5.697946 -0.780522 -1.092130 24 6 0 3.945301 -0.575423 0.504098 25 6 0 -2.786483 3.642785 -0.416306 26 6 0 5.143791 -0.717356 1.213527 27 6 0 3.978013 -0.023384 -0.781864 28 6 0 6.346652 -0.308192 0.660826 29 6 0 5.176118 0.387196 -1.344901 30 6 0 6.366451 0.247971 -0.623220 31 6 0 7.610803 0.671963 -1.200499 32 1 0 -1.537706 -2.008205 1.047566 33 1 0 -0.294330 1.072324 1.085247 34 1 0 -1.710211 0.424359 1.946358 35 1 0 -0.148920 -2.172575 -1.672754 36 1 0 -1.807660 -2.710407 -1.333209 37 1 0 -0.435141 -3.531218 -0.567390 38 1 0 -0.997098 1.175217 -1.371444 39 1 0 -2.754343 0.001209 -2.537037 40 1 0 -5.985190 -1.234282 1.000777 41 1 0 -5.166165 -0.300231 -3.111858 42 1 0 -3.593501 2.113615 2.214413 43 1 0 3.090655 -1.315291 3.222508 44 1 0 -2.856938 4.391224 -1.192079 45 1 0 5.146229 -1.162910 2.202330 46 1 0 3.049910 0.079708 -1.331662 47 1 0 7.271346 -0.422551 1.214935 48 1 0 5.194734 0.816546 -2.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443004 0.000000 3 F 8.743267 4.676590 0.000000 4 O 4.605406 4.266533 6.290536 0.000000 5 N 5.066726 3.481446 6.087437 2.960044 0.000000 6 N 2.560455 5.323795 8.701391 3.096041 4.796479 7 N 5.960384 4.621194 6.403600 2.830841 1.353013 8 N 7.148894 4.674393 5.975315 4.776650 2.188782 9 N 9.351761 12.796459 15.735690 9.472043 11.021342 10 C 3.851077 2.894395 5.668721 1.404932 2.467397 11 C 2.836570 3.123260 6.368283 2.390936 3.829436 12 C 3.658203 2.931284 6.372470 2.405505 1.448654 13 C 5.009058 2.370807 4.132866 2.418774 2.855205 14 C 3.924389 4.149412 6.405594 2.812784 5.018130 15 C 1.746808 4.154124 7.832643 3.017675 4.305175 16 C 5.227553 1.353762 3.587325 3.733145 3.357729 17 C 6.243757 3.614425 3.609843 2.744776 3.626930 18 C 2.535818 6.239699 9.955895 4.363799 5.637287 19 C 6.533460 2.333978 2.342982 4.863179 4.387725 20 C 7.389969 4.108542 2.353320 4.132245 4.599184 21 C 5.931043 3.538614 5.813663 4.191223 1.341681 22 C 1.716823 5.997298 10.136332 5.113729 5.851173 23 C 7.488390 3.588989 1.339461 4.989019 4.894459 24 C 3.983694 7.611393 11.107703 5.144645 6.581715 25 C 7.093366 5.156903 6.301866 4.038375 2.088110 26 C 4.710917 8.714443 12.415250 6.526088 7.761004 27 C 4.967478 8.005172 11.027517 4.824565 6.581345 28 C 6.084587 9.979795 13.511975 7.437821 8.762344 29 C 6.286459 9.364394 12.243256 5.993465 7.732848 30 C 6.762838 10.273235 13.435593 7.210848 8.751247 31 C 8.194578 11.665083 14.695584 8.437745 9.987414 32 H 2.779033 2.381519 6.067892 3.302794 4.077928 33 H 3.339754 3.899870 7.421085 2.562093 2.075130 34 H 3.327040 2.309036 6.395687 3.350387 2.059503 35 H 4.385495 4.992469 6.959901 2.519683 5.193944 36 H 4.792730 3.969992 5.478182 3.099250 5.152521 37 H 3.834292 4.668199 7.096929 3.841207 5.928413 38 H 5.211161 4.581488 6.361582 0.972319 2.492377 39 H 6.448620 4.490774 4.494517 2.324288 3.866852 40 H 6.940266 2.571229 2.606956 5.834925 5.072635 41 H 8.342755 5.191402 2.596015 4.751949 5.410368 42 H 5.805427 3.106830 5.821987 4.844732 2.128836 43 H 2.454235 6.804436 11.093913 6.153123 6.665278 44 H 8.042151 6.160218 6.756785 4.640640 3.128827 45 H 4.446117 8.707961 12.661337 7.039750 8.055937 46 H 4.891287 7.368325 10.096547 3.867792 5.866041 47 H 6.788080 10.848331 14.510096 8.485807 9.698866 48 H 7.106962 9.826714 12.352741 6.131600 7.994564 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967695 2.255851 0.000000 9 N 7.609552 10.663847 12.730652 0.000000 10 C 3.197276 2.982263 4.422395 10.315738 0.000000 11 C 2.488973 4.473401 5.861996 10.038163 1.558813 12 C 3.532724 2.428374 3.602885 10.317858 1.548875 13 C 4.647934 3.362821 4.199090 11.764864 1.535959 14 C 3.030565 5.405560 6.924603 10.115398 2.552607 15 C 1.295926 4.929147 6.480434 8.866423 2.545182 16 C 5.505947 4.193966 4.366856 12.869801 2.575182 17 C 5.471209 3.661100 4.525527 12.154487 2.547077 18 C 1.378694 6.016332 7.784965 6.865581 4.404424 19 C 6.838835 5.091028 4.839903 14.169367 3.864692 20 C 6.810648 4.649385 4.983316 13.511684 3.841329 21 C 6.033569 2.199837 1.321850 12.262896 3.532245 22 C 2.313115 6.493652 7.967145 7.770313 4.786897 23 C 7.377824 5.257272 5.110479 14.437739 4.329265 24 C 2.456037 6.720781 8.646524 5.390157 5.504966 25 C 6.433112 1.322148 1.354853 11.768169 4.084447 26 C 3.735058 7.952298 9.793094 4.831894 6.808665 27 C 2.834901 6.440454 8.542266 4.834451 5.529405 28 C 4.871594 8.793506 10.714938 3.509021 7.898506 29 C 4.217821 7.448545 9.580836 3.511581 6.821637 30 C 5.066451 8.570422 10.619605 2.595380 7.905921 31 C 6.468037 9.698415 11.763429 1.159612 9.226418 32 H 3.327087 4.964034 5.975625 10.936278 2.141833 33 H 2.941003 2.716485 4.200887 9.325705 2.162367 34 H 3.963703 3.304068 3.917955 10.955837 2.197213 35 H 2.798406 5.327315 7.104889 9.326705 2.824712 36 H 4.063837 5.509692 6.830671 11.074533 2.769641 37 H 3.273953 6.411377 7.882702 10.188205 3.500170 38 H 3.758887 2.000148 4.091336 9.619197 1.934404 39 H 5.238685 3.566845 4.853690 11.448905 2.708104 40 H 7.575183 5.908133 5.357136 15.012318 4.726863 41 H 7.550861 5.240295 5.595353 13.920355 4.710303 42 H 6.355527 3.227542 2.150854 12.858454 3.921035 43 H 3.355244 7.340114 8.712089 7.736558 5.803126 44 H 7.158301 2.101010 2.148986 11.969091 4.924213 45 H 4.091361 8.411440 10.104174 5.634150 7.119309 46 H 2.461068 5.629329 7.798306 5.654204 4.722930 47 H 5.835867 9.773891 11.635179 3.488797 8.888254 48 H 4.850069 7.532978 9.721016 3.493038 7.133065 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892271 3.867347 2.493819 0.000000 16 C 3.173006 3.085692 1.393390 3.859421 4.490447 17 C 3.557839 3.644790 1.394750 3.618253 4.906234 18 C 3.671335 4.390765 5.883863 4.291000 2.217238 19 C 4.450752 4.387592 2.448620 4.880436 5.828764 20 C 4.735824 4.804296 2.438019 4.683227 6.161382 21 C 4.826919 2.529375 3.452444 6.031740 5.404833 22 C 3.915543 4.534748 6.174735 4.771415 2.436475 23 C 5.073291 5.078181 2.793414 5.202028 6.525056 24 C 4.936923 5.496852 7.012084 5.346375 3.584050 25 C 5.612065 3.472980 4.080605 6.529601 6.168960 26 C 6.158959 6.675959 8.318082 6.586650 4.723080 27 C 5.214416 5.678881 6.994715 5.425113 4.119272 28 C 7.350361 7.785767 9.413008 7.668711 5.971556 29 C 6.575384 6.946469 8.261472 6.692271 5.504192 30 C 7.531144 7.905137 9.390073 7.716536 6.299792 31 C 8.911610 9.227536 10.690927 9.029894 7.717183 32 H 1.093884 2.827334 2.628893 2.152375 2.111175 33 H 2.842755 1.091791 3.461501 4.175631 2.618884 34 H 2.743004 1.089171 2.866600 4.223858 3.054084 35 H 2.164646 4.179445 3.549318 1.090393 2.748821 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705799 4.022625 1.092554 2.726858 38 H 3.222407 2.419337 2.720801 3.771883 3.750702 39 H 3.737928 3.885598 2.128408 3.606957 4.928018 40 H 5.167157 5.066205 3.424111 5.667723 6.473069 41 H 5.614704 5.714446 3.422377 5.379495 7.016637 42 H 4.981803 2.865565 3.745354 6.269509 5.555493 43 H 4.951031 5.405477 7.173814 5.815563 3.496365 44 H 6.468578 4.456012 4.879415 7.253665 7.021184 45 H 6.341025 6.897335 8.601453 6.865052 4.848798 46 H 4.564512 5.031224 6.130416 4.701216 3.713344 47 H 8.288519 8.712966 10.405922 8.628130 6.867543 48 H 7.040397 7.345945 8.495981 7.042667 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623579 6.791241 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755071 1.390404 8.129560 2.423753 0.000000 21 C 3.491755 4.159074 6.818425 4.215555 4.791839 22 C 6.646788 7.273691 1.367406 8.001184 8.542301 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890910 7.762448 1.475678 9.245004 9.135375 25 C 4.666036 4.190006 7.299449 5.280012 4.851688 26 C 9.115335 9.127108 2.510762 10.481132 10.494491 27 C 8.058942 7.517331 2.482093 9.366392 8.896042 28 C 10.301873 10.113314 3.780892 11.660626 11.493882 29 C 9.375997 8.681306 3.761776 10.665409 10.048646 30 C 10.420919 9.916512 4.270238 11.746662 11.294481 31 C 11.767717 11.135112 5.705981 13.078527 12.502755 32 H 2.754494 3.835487 4.311137 3.979359 4.804534 33 H 4.136650 4.474066 3.596606 5.461205 5.726616 34 H 2.925430 4.168169 4.666859 4.207787 5.167316 35 H 4.583817 3.832207 4.100556 5.607213 4.993682 36 H 3.406233 2.990251 5.353786 4.191221 3.845366 37 H 4.579307 4.618858 4.323581 5.545387 5.575192 38 H 3.999832 2.888768 4.900298 5.050722 4.202136 39 H 3.348938 1.083057 6.579409 3.865515 2.147202 40 H 2.151803 3.864852 8.640553 1.082387 3.408843 41 H 3.838072 2.163536 8.897344 3.398483 1.083084 42 H 3.389162 4.640235 7.065917 4.039959 5.153757 43 H 7.562926 8.310618 2.211319 8.906848 9.566123 44 H 5.551192 4.730282 8.029467 6.047683 5.283342 45 H 9.255986 9.530194 2.741044 10.622068 10.870145 46 H 7.278575 6.543935 2.668204 8.544005 7.914427 47 H 11.243187 11.149554 4.656573 12.609538 12.527844 48 H 9.700027 8.750846 4.629252 10.935681 10.086077 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793891 8.835901 0.000000 24 C 7.817031 2.539588 9.776616 0.000000 25 C 2.088615 7.704312 5.338446 7.997333 0.000000 26 C 8.938974 3.035938 11.084373 1.399933 9.195457 27 C 7.884313 3.763273 9.710495 1.399827 7.702781 28 C 9.965332 4.416113 12.180652 2.421252 10.009225 29 C 9.027905 4.946909 10.939504 2.420815 8.652408 30 C 10.007011 5.211785 12.117234 2.794780 9.764414 31 C 11.236813 6.623737 13.388213 4.230547 10.841784 32 H 4.831092 4.224014 4.836641 5.693118 5.969594 33 H 3.243408 3.829508 6.113352 4.585551 3.882364 34 H 2.647157 4.489164 5.156179 5.921528 4.135070 35 H 6.336585 4.874082 5.750359 4.904307 6.507980 36 H 6.022259 5.793400 4.349356 6.405499 6.493216 37 H 6.910321 4.662606 5.961442 5.391946 7.551023 38 H 3.710287 5.646813 5.099108 5.568636 3.194225 39 H 4.615822 7.252688 3.371002 7.380124 4.214215 40 H 4.697744 8.506239 2.160709 9.964709 6.002135 41 H 5.603632 9.413108 2.143075 9.806614 5.336316 42 H 1.080393 6.910514 4.872161 8.184720 3.148066 43 H 7.604666 1.079786 9.805182 2.944075 8.506716 44 H 3.132449 8.545023 5.901548 8.591568 1.080254 45 H 9.156171 2.749298 11.340010 2.161333 9.637420 46 H 7.197667 4.021171 8.793314 2.144979 6.899049 47 H 10.865008 5.081476 13.177755 3.404590 10.970315 48 H 9.296447 5.885198 11.079657 3.404221 8.682674 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720736 3.722354 2.454244 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519128 8.387942 33 H 5.726480 4.789530 6.796220 6.025017 6.925636 34 H 6.986981 6.324521 8.191597 7.632516 8.477400 35 H 6.201699 4.737540 7.149403 5.917427 7.029269 36 H 7.666863 6.402975 8.731529 7.639924 8.721936 37 H 6.497228 5.641527 7.608490 6.888013 7.781198 38 H 6.926358 5.151309 7.762815 6.223366 7.459322 39 H 8.772890 6.957432 9.651433 8.028848 9.322686 40 H 11.143011 10.193601 12.371237 11.519817 12.545815 41 H 11.188304 9.440419 12.115204 10.514634 11.810804 42 H 9.238855 8.418567 10.348209 9.620575 10.522996 43 H 2.934092 4.300165 4.263564 5.301777 5.288124 44 H 9.792660 8.146999 10.498754 8.976948 10.127243 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238692 3.322208 0.000000 34 H 9.841001 2.599029 1.779351 0.000000 35 H 8.278147 3.058740 4.261113 4.720134 0.000000 36 H 10.008271 2.496808 4.737948 4.537820 1.776506 37 H 9.099713 2.478568 4.893223 4.857089 1.774729 38 H 8.624294 4.034606 2.557303 3.475648 3.466685 39 H 10.472464 4.285712 4.507759 4.622780 3.501507 40 H 13.904330 4.514560 6.141127 4.681950 6.487696 41 H 12.955669 5.777863 6.575285 6.168809 5.545218 42 H 11.801543 4.751550 3.639208 2.544056 6.733991 43 H 6.629020 5.160642 4.661193 5.263388 5.932400 44 H 11.108851 6.907176 4.771610 5.186597 7.116731 45 H 4.584771 6.835423 5.986972 7.042422 6.638848 46 H 4.601055 5.573718 4.243899 5.789901 3.927039 47 H 2.673484 8.952191 7.713036 9.051000 8.152403 48 H 2.675298 8.048724 6.475258 8.136749 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807580 0.000000 39 H 3.114204 4.662214 2.413464 0.000000 40 H 5.007813 6.207906 6.026124 4.947821 0.000000 41 H 4.500233 6.268667 4.752589 2.497633 4.296163 42 H 6.248683 7.041150 4.525513 5.267136 4.289697 43 H 6.833330 5.630710 6.634512 8.310808 9.344175 44 H 7.180115 8.307852 3.719391 4.592566 6.800065 45 H 7.953072 6.665728 7.481923 9.286324 11.196308 46 H 5.601850 5.076266 4.192851 5.928613 9.423368 47 H 9.703385 8.498849 8.809619 10.713137 13.283091 48 H 7.904869 7.330853 6.277414 7.993206 11.847309 41 42 43 44 45 41 H 0.000000 42 H 6.055501 0.000000 43 H 10.456080 7.579683 0.000000 44 H 5.570263 4.163438 9.350227 0.000000 45 H 11.633155 9.333737 2.299863 10.316060 0.000000 46 H 8.415304 7.800407 4.763208 7.314336 4.292756 47 H 13.169198 11.201607 4.722871 11.469450 2.457479 48 H 10.449444 9.982986 6.317883 8.884027 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833016 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410788729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989079030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000005 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000111 -0.000001838 -0.000001077 2 9 0.000000056 -0.000001270 -0.000000280 3 9 0.000000023 0.000000949 -0.000000242 4 8 0.000000049 0.000000921 0.000000483 5 7 0.000000025 -0.000000695 0.000001325 6 7 -0.000000041 -0.000000327 -0.000000730 7 7 -0.000000106 0.000000375 0.000002156 8 7 0.000000106 -0.000000605 0.000002738 9 7 -0.000000157 0.000001201 0.000000347 10 6 0.000000025 0.000000095 -0.000000188 11 6 0.000000039 -0.000000227 -0.000000873 12 6 0.000000130 -0.000000720 0.000000647 13 6 -0.000000073 0.000000386 -0.000000011 14 6 -0.000000017 0.000000659 -0.000001714 15 6 0.000000116 -0.000000492 -0.000001203 16 6 0.000000008 -0.000000332 -0.000000432 17 6 -0.000000195 0.000001251 0.000000013 18 6 0.000000084 -0.000000663 -0.000000772 19 6 -0.000000060 -0.000000139 -0.000000350 20 6 -0.000000020 0.000001380 0.000000035 21 6 0.000000007 -0.000000853 0.000002206 22 6 0.000000114 -0.000001801 -0.000000992 23 6 -0.000000154 0.000000728 -0.000000187 24 6 -0.000000018 -0.000000393 -0.000000594 25 6 0.000000045 0.000000358 0.000002714 26 6 -0.000000003 -0.000000881 -0.000000668 27 6 -0.000000083 0.000000501 -0.000000087 28 6 0.000000064 -0.000000523 -0.000000392 29 6 -0.000000240 0.000000949 0.000000045 30 6 -0.000000014 0.000000434 -0.000000047 31 6 0.000000220 0.000000916 0.000000059 32 1 0.000000100 -0.000000792 -0.000001272 33 1 0.000000070 -0.000000780 0.000000898 34 1 0.000000052 -0.000001473 0.000000404 35 1 -0.000000083 0.000001156 -0.000001457 36 1 -0.000000048 0.000000923 -0.000001750 37 1 -0.000000014 0.000000376 -0.000002405 38 1 -0.000000104 0.000000946 0.000000977 39 1 -0.000000137 0.000001693 0.000000213 40 1 0.000000055 -0.000000715 -0.000000493 41 1 -0.000000165 0.000002138 0.000000126 42 1 0.000000091 -0.000001625 0.000001773 43 1 0.000000177 -0.000002262 -0.000001013 44 1 -0.000000052 0.000000840 0.000003345 45 1 0.000000116 -0.000001569 -0.000001030 46 1 -0.000000077 0.000000947 -0.000000001 47 1 0.000000084 -0.000000851 -0.000000605 48 1 -0.000000104 0.000001704 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000068 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= -7.73D-12 DEPred=-4.75D-11 R= 1.63D-01 Trust test= 1.63D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.79003910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86040994D-03 Quartic linear search produced a step of -0.49288. Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.484740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716875 2.594894 2 9 0 -3.549014 -0.961865 1.776663 3 9 0 -6.994108 -0.947352 -1.385869 4 8 0 -0.814745 0.224930 -1.275974 5 7 0 -2.101902 2.015405 0.698687 6 7 0 1.550927 -1.060917 0.252292 7 7 0 -1.836203 2.723539 -0.423184 8 7 0 -3.642105 3.569122 0.631600 9 7 0 8.616246 1.014761 -1.665544 10 6 0 -1.510492 -0.227556 -0.142385 11 6 0 -0.881038 -1.589884 0.279221 12 6 0 -1.350825 0.812440 0.994246 13 6 0 -2.997669 -0.432029 -0.467445 14 6 0 -0.814502 -2.562927 -0.902284 15 6 0 0.484313 -1.420835 0.894334 16 6 0 -3.942819 -0.785169 0.493554 17 6 0 -3.470368 -0.263541 -1.768789 18 6 0 2.651576 -0.990974 1.079624 19 6 0 -5.287140 -0.963893 0.218983 20 6 0 -4.810633 -0.433417 -2.097505 21 6 0 -3.185550 2.525982 1.302945 22 6 0 2.407051 -1.309685 2.386693 23 6 0 -5.697940 -0.780524 -1.092148 24 6 0 3.945297 -0.575426 0.504096 25 6 0 -2.786470 3.642790 -0.416296 26 6 0 5.143791 -0.717367 1.213517 27 6 0 3.978002 -0.023373 -0.781860 28 6 0 6.346648 -0.308197 0.660814 29 6 0 5.176104 0.387213 -1.344899 30 6 0 6.366441 0.247980 -0.623227 31 6 0 7.610790 0.671981 -1.200507 32 1 0 -1.537712 -2.008201 1.047579 33 1 0 -0.294328 1.072320 1.085254 34 1 0 -1.710211 0.424357 1.946362 35 1 0 -0.148934 -2.172586 -1.672746 36 1 0 -1.807671 -2.710419 -1.333189 37 1 0 -0.435147 -3.531224 -0.567373 38 1 0 -0.997091 1.175214 -1.371438 39 1 0 -2.754323 0.001176 -2.537044 40 1 0 -5.985200 -1.234249 1.000764 41 1 0 -5.166141 -0.300268 -3.111880 42 1 0 -3.593496 2.113617 2.214419 43 1 0 3.090660 -1.315299 3.222506 44 1 0 -2.856921 4.391232 -1.192068 45 1 0 5.146234 -1.162931 2.202315 46 1 0 3.049896 0.079725 -1.331652 47 1 0 7.271346 -0.422561 1.214917 48 1 0 5.194715 0.816574 -2.340198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605403 4.266533 6.290537 0.000000 5 N 5.066731 3.481423 6.087445 2.960044 0.000000 6 N 2.560455 5.323807 8.701384 3.096030 4.796476 7 N 5.960388 4.621174 6.403607 2.830843 1.353013 8 N 7.148898 4.674364 5.975337 4.776655 2.188781 9 N 9.351761 12.796460 15.735668 9.472021 11.021323 10 C 3.851080 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123273 6.368280 2.390937 3.829435 12 C 3.658207 2.931274 6.372476 2.405504 1.448654 13 C 5.009065 2.370808 4.132866 2.418775 2.855205 14 C 3.924386 4.149424 6.405581 2.812791 5.018131 15 C 1.746808 4.154141 7.832642 3.017670 4.305175 16 C 5.227569 1.353762 3.587325 3.733146 3.357718 17 C 6.243757 3.614425 3.609843 2.744778 3.626946 18 C 2.535818 6.239714 9.955891 4.363788 5.637284 19 C 6.533476 2.333978 2.342982 4.863180 4.387719 20 C 7.389971 4.108542 2.353320 4.132246 4.599201 21 C 5.931047 3.538586 5.813681 4.191226 1.341681 22 C 1.716823 5.997319 10.136336 5.113721 5.851174 23 C 7.488399 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611404 11.107694 5.144630 6.581708 25 C 7.093370 5.156878 6.301881 4.038380 2.088110 26 C 4.710918 8.714458 12.415244 6.526074 7.761002 27 C 4.967477 8.005173 11.027501 4.824545 6.581328 28 C 6.084588 9.979807 13.511966 7.437804 8.762338 29 C 6.286458 9.364393 12.243235 5.993443 7.732828 30 C 6.762838 10.273240 13.435577 7.210828 8.751233 31 C 8.194578 11.665085 14.695565 8.437724 9.987397 32 H 2.779034 2.381538 6.067893 3.302795 4.077921 33 H 3.339757 3.899864 7.421090 2.562089 2.075130 34 H 3.327046 2.309027 6.395696 3.350386 2.059503 35 H 4.385496 4.992476 6.959878 2.519686 5.193943 36 H 4.792725 3.969999 5.478166 3.099266 5.152524 37 H 3.834283 4.668220 7.096922 3.841211 5.928412 38 H 5.211162 4.581480 6.361580 0.972319 2.492378 39 H 6.448614 4.490774 4.494517 2.324290 3.866875 40 H 6.940286 2.571228 2.606957 5.834925 5.072624 41 H 8.342753 5.191402 2.596015 4.751950 5.410391 42 H 5.805431 3.106799 5.822008 4.844733 2.128836 43 H 2.454235 6.804458 11.093920 6.153115 6.665280 44 H 8.042154 6.160194 6.756800 4.640646 3.128827 45 H 4.446118 8.707982 12.661336 7.039739 8.055941 46 H 4.891285 7.368321 10.096527 3.867769 5.866017 47 H 6.788082 10.848346 14.510088 8.485791 9.698863 48 H 7.106961 9.826708 12.352715 6.131576 7.994537 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609551 10.663821 12.730625 0.000000 10 C 3.197271 2.982264 4.422397 10.315725 0.000000 11 C 2.488973 4.473402 5.861997 10.038162 1.558814 12 C 3.532722 2.428374 3.602884 10.317845 1.548875 13 C 4.647929 3.362821 4.199096 11.764849 1.535959 14 C 3.030567 5.405565 6.924606 10.115405 2.552608 15 C 1.295926 4.929146 6.480434 8.866422 2.545181 16 C 5.505950 4.193956 4.366845 12.869792 2.575183 17 C 5.471196 3.661119 4.525558 12.154462 2.547077 18 C 1.378694 6.016328 7.784961 6.865581 4.404420 19 C 6.838836 5.091021 4.839899 14.169356 3.864693 20 C 6.810635 4.649403 4.983352 13.511658 3.841329 21 C 6.033566 2.199837 1.321850 12.262874 3.532247 22 C 2.313115 6.493651 7.967145 7.770314 4.786896 23 C 7.377818 5.257278 5.110498 14.437719 4.329266 24 C 2.456036 6.720771 8.646514 5.390157 5.504960 25 C 6.433108 1.322148 1.354853 11.768138 4.084450 26 C 3.735057 7.952292 9.793089 4.831894 6.808661 27 C 2.834901 6.440432 8.542244 4.834452 5.529393 28 C 4.871594 8.793494 10.714927 3.509022 7.898499 29 C 4.217821 7.448519 9.580810 3.511581 6.821624 30 C 5.066451 8.570402 10.619584 2.595380 7.905910 31 C 6.468037 9.698392 11.763404 1.159612 9.226406 32 H 3.327088 4.964031 5.975621 10.936279 2.141833 33 H 2.941002 2.716484 4.200885 9.325692 2.162367 34 H 3.963701 3.304068 3.917954 10.955827 2.197213 35 H 2.798411 5.327319 7.104891 9.326715 2.824710 36 H 4.063839 5.509703 6.830680 11.074542 2.769646 37 H 3.273951 6.411381 7.882705 10.188212 3.500172 38 H 3.758880 2.000151 4.091339 9.619173 1.934404 39 H 5.238665 3.566876 4.853731 11.448873 2.708104 40 H 7.575188 5.908120 5.357122 15.012311 4.726863 41 H 7.550844 5.240322 5.595401 13.920322 4.710303 42 H 6.355524 3.227542 2.150854 12.858436 3.921036 43 H 3.355244 7.340113 8.712089 7.736558 5.803126 44 H 7.158297 2.101010 2.148986 11.969056 4.924216 45 H 4.091360 8.411440 10.104176 5.634151 7.119307 46 H 2.461068 5.629302 7.798278 5.654204 4.722914 47 H 5.835867 9.773882 11.635171 3.488797 8.888249 48 H 4.850069 7.532945 9.720982 3.493038 7.133049 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859424 4.490455 17 C 3.557831 3.644799 1.394750 3.618236 4.906226 18 C 3.671335 4.390763 5.883860 4.291001 2.217238 19 C 4.450756 4.387592 2.448620 4.880435 5.828770 20 C 4.735817 4.804306 2.438019 4.683208 6.161375 21 C 4.826918 2.529375 3.452449 6.031741 5.404832 22 C 3.915543 4.534749 6.174737 4.771414 2.436475 23 C 5.073288 5.078186 2.793414 5.202016 6.525056 24 C 4.936923 5.496847 7.012078 5.346377 3.584050 25 C 5.612067 3.472980 4.080609 6.529607 6.168960 26 C 6.158958 6.675959 8.318078 6.586650 4.723080 27 C 5.214415 5.678868 6.994702 5.425121 4.119271 28 C 7.350360 7.785763 9.413000 7.668713 5.971556 29 C 6.575383 6.946454 8.261456 6.692279 5.504191 30 C 7.531143 7.905127 9.390061 7.716542 6.299791 31 C 8.911609 9.227524 10.690913 9.029900 7.717183 32 H 1.093884 2.827328 2.628895 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175633 2.618884 34 H 2.743000 1.089171 2.866603 4.223854 3.054084 35 H 2.164646 4.179445 3.549307 1.090393 2.748823 36 H 2.171201 4.246904 2.712318 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726854 38 H 3.222408 2.419338 2.720798 3.771889 3.750700 39 H 3.737916 3.885609 2.128408 3.606934 4.928005 40 H 5.167163 5.066203 3.424111 5.667725 6.473078 41 H 5.614693 5.714457 3.422377 5.379470 7.016626 42 H 4.981800 2.865564 3.745359 6.269506 5.555492 43 H 4.951031 5.405479 7.173818 5.815562 3.496365 44 H 6.468581 4.456012 4.879419 7.253673 7.021184 45 H 6.341024 6.897340 8.601453 6.865049 4.848797 46 H 4.564510 5.031205 6.130399 4.701227 3.713343 47 H 8.288518 8.712965 10.405917 8.628131 6.867543 48 H 7.040396 7.345926 8.495962 7.042678 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791230 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491746 4.159100 6.818422 4.215553 4.791868 22 C 6.646799 7.273686 1.367406 8.001195 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890911 7.762433 1.475678 9.245003 9.135360 25 C 4.666025 4.190034 7.299444 5.280006 4.851718 26 C 9.115340 9.127094 2.510762 10.481135 10.494477 27 C 8.058934 7.517309 2.482092 9.366383 8.896020 28 C 10.301874 10.113297 3.780892 11.660626 11.493865 29 C 9.375988 8.681282 3.761776 10.665397 10.048621 30 C 10.420913 9.916491 4.270238 11.746655 11.294458 31 C 11.767710 11.135089 5.705981 13.078518 12.502730 32 H 2.754504 3.835482 4.311138 3.979367 4.804530 33 H 4.136649 4.474072 3.596604 5.461205 5.726623 34 H 2.925431 4.168178 4.666859 4.207791 5.167326 35 H 4.583813 3.832180 4.100561 5.607204 4.993653 36 H 3.406234 2.990237 5.353788 4.191216 3.845348 37 H 4.579317 4.618844 4.323578 5.545393 5.575176 38 H 3.999826 2.888772 4.900291 5.050716 4.202138 39 H 3.348938 1.083056 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389154 4.640257 7.065915 4.039959 5.153784 43 H 7.562939 8.310615 2.211318 8.906861 9.566121 44 H 5.551182 4.730310 8.029461 6.047676 5.283374 45 H 9.255995 9.530184 2.741044 10.622077 10.870135 46 H 7.278563 6.543911 2.668203 8.543991 7.914403 47 H 11.243191 11.149539 4.656573 12.609540 12.527828 48 H 9.700013 8.750818 4.629251 10.935664 10.086048 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793908 8.835905 0.000000 24 C 7.817024 2.539588 9.776608 0.000000 25 C 2.088616 7.704311 5.338459 7.997321 0.000000 26 C 8.938972 3.035939 11.084367 1.399933 9.195449 27 C 7.884295 3.763272 9.710479 1.399827 7.702758 28 C 9.965325 4.416114 12.180643 2.421252 10.009211 29 C 9.027883 4.946908 10.939485 2.420815 8.652379 30 C 10.006995 5.211785 12.117219 2.794780 9.764391 31 C 11.236793 6.623737 13.388196 4.230547 10.841757 32 H 4.831086 4.224015 4.836643 5.693119 5.969592 33 H 3.243406 3.829509 6.113357 4.585546 3.882362 34 H 2.647157 4.489168 5.156187 5.921525 4.135070 35 H 6.336585 4.874084 5.750339 4.904313 6.507985 36 H 6.022262 5.793398 4.349343 6.405502 6.493228 37 H 6.910322 4.662599 5.961437 5.391945 7.551028 38 H 3.710290 5.646810 5.099107 5.568624 3.194230 39 H 4.615854 7.252677 3.371002 7.380102 4.214256 40 H 4.697733 8.506255 2.160709 9.964713 6.002120 41 H 5.603669 9.413100 2.143075 9.806594 5.336358 42 H 1.080393 6.910516 4.872178 8.184714 3.148067 43 H 7.604667 1.079786 9.805188 2.944074 8.506714 44 H 3.132449 8.545020 5.901561 8.591555 1.080254 45 H 9.156176 2.749301 11.340010 2.161333 9.637420 46 H 7.197643 4.021169 8.793294 2.144979 6.899020 47 H 10.865004 5.081477 13.177748 3.404590 10.970305 48 H 9.296418 5.885197 11.079633 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074821 7.519128 8.387942 33 H 5.726480 4.789516 6.796216 6.025002 6.925625 34 H 6.986983 6.324510 8.191596 7.632504 8.477393 35 H 6.201703 4.737552 7.149409 5.917440 7.029278 36 H 7.666863 6.402984 8.731532 7.639934 8.721943 37 H 6.497223 5.641534 7.608488 6.888021 7.781202 38 H 6.926348 5.151289 7.762801 6.223343 7.459303 39 H 8.772868 6.957405 9.651409 8.028818 9.322658 40 H 11.143019 10.193595 12.371242 11.519809 12.545812 41 H 11.188285 9.440393 12.115181 10.514604 11.810776 42 H 9.238855 8.418551 10.348204 9.620556 10.522983 43 H 2.934094 4.300163 4.263565 5.301776 5.288124 44 H 9.792651 8.146974 10.498737 8.976916 10.127217 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238681 3.322203 0.000000 34 H 9.840993 2.599020 1.779351 0.000000 35 H 8.278157 3.058740 4.261117 4.720131 0.000000 36 H 10.008279 2.496806 4.737952 4.537816 1.776506 37 H 9.099719 2.478572 4.893222 4.857084 1.774729 38 H 8.624273 4.034606 2.557303 3.475648 3.466688 39 H 10.472434 4.285704 4.507767 4.622789 3.501472 40 H 13.904325 4.514571 6.141126 4.681951 6.487691 41 H 12.955639 5.777857 6.575294 6.168821 5.545182 42 H 11.801527 4.751541 3.639206 2.544055 6.733988 43 H 6.629020 5.160644 4.661193 5.263393 5.932403 44 H 11.108819 6.907175 4.771608 5.186597 7.116737 45 H 4.584772 6.835424 5.986977 7.042430 6.638848 46 H 4.601056 5.573717 4.243880 5.789885 3.927056 47 H 2.673484 8.952192 7.713035 9.051002 8.152407 48 H 2.675298 8.048724 6.475239 8.136733 6.159152 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807584 0.000000 39 H 3.114188 4.662192 2.413475 0.000000 40 H 5.007810 6.207918 6.026117 4.947820 0.000000 41 H 4.500210 6.268644 4.752595 2.497633 4.296163 42 H 6.248681 7.041148 4.525515 5.267164 4.289687 43 H 6.833328 5.630703 6.634508 8.310797 9.344193 44 H 7.180131 8.307860 3.719396 4.592611 6.800049 45 H 7.953069 6.665717 7.481917 9.286305 11.196323 46 H 5.601863 5.076278 4.192826 5.928583 9.423358 47 H 9.703386 8.498845 8.809607 10.713113 13.283099 48 H 7.904882 7.330866 6.277387 7.993174 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055536 0.000000 43 H 10.456075 7.579686 0.000000 44 H 5.570309 4.163439 9.350223 0.000000 45 H 11.633139 9.333744 2.299868 10.316058 0.000000 46 H 8.415276 7.800384 4.763205 7.314306 4.292755 47 H 13.169176 11.201606 4.722873 11.469436 2.457479 48 H 10.449410 9.982960 6.317881 8.883987 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412393309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990683607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2292 1672. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3338 2934. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000053 -0.000001762 -0.000001180 2 9 0.000000033 -0.000001259 -0.000000539 3 9 -0.000000104 0.000000948 -0.000000252 4 8 -0.000000093 0.000000655 0.000000167 5 7 0.000000034 -0.000000357 0.000001805 6 7 0.000000093 -0.000000182 -0.000000692 7 7 -0.000000130 0.000000283 0.000002024 8 7 0.000000062 -0.000000552 0.000002790 9 7 -0.000000171 0.000001135 0.000000393 10 6 0.000000027 0.000000052 0.000000112 11 6 0.000000052 -0.000000190 -0.000001039 12 6 0.000000037 -0.000000706 0.000000679 13 6 0.000000019 0.000000212 -0.000000131 14 6 -0.000000021 0.000000634 -0.000001713 15 6 0.000000133 -0.000000629 -0.000000945 16 6 0.000000031 -0.000000532 -0.000000017 17 6 -0.000000099 0.000001375 0.000000051 18 6 -0.000000028 -0.000000732 -0.000000887 19 6 0.000000018 -0.000000202 -0.000000403 20 6 -0.000000201 0.000001461 0.000000015 21 6 0.000000041 -0.000001074 0.000001939 22 6 0.000000172 -0.000001756 -0.000000967 23 6 0.000000050 0.000000756 -0.000000182 24 6 0.000000064 -0.000000361 -0.000000504 25 6 0.000000031 0.000000344 0.000002777 26 6 -0.000000008 -0.000000823 -0.000000722 27 6 -0.000000035 0.000000489 -0.000000095 28 6 -0.000000054 -0.000000519 -0.000000357 29 6 -0.000000115 0.000000918 0.000000068 30 6 -0.000000176 0.000000440 -0.000000114 31 6 0.000000247 0.000000960 0.000000012 32 1 0.000000051 -0.000000838 -0.000001274 33 1 0.000000086 -0.000000804 0.000000856 34 1 0.000000065 -0.000001393 0.000000447 35 1 -0.000000054 0.000001171 -0.000001449 36 1 -0.000000091 0.000000935 -0.000001774 37 1 -0.000000034 0.000000388 -0.000002408 38 1 -0.000000096 0.000001057 0.000000942 39 1 -0.000000081 0.000001821 0.000000190 40 1 0.000000083 -0.000000771 -0.000000518 41 1 -0.000000149 0.000002209 0.000000140 42 1 0.000000117 -0.000001544 0.000001725 43 1 0.000000168 -0.000002284 -0.000001009 44 1 -0.000000083 0.000000842 0.000003302 45 1 0.000000123 -0.000001535 -0.000001010 46 1 -0.000000085 0.000000921 -0.000000044 47 1 0.000000122 -0.000000838 -0.000000582 48 1 -0.000000102 0.000001636 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000058 Search for a local minimum. Step number 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= 3.87D-11 DEPred=-1.48D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.18706310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 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2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 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3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93238 -0.00000 0.00000 -0.00001 -0.00001 -2.93238 D90 0.21103 -0.00000 0.00000 -0.00001 -0.00001 0.21102 D91 0.22474 -0.00000 0.00000 -0.00001 -0.00001 0.22473 D92 -2.91504 -0.00000 0.00000 -0.00001 -0.00001 -2.91505 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.281175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716856 2.594892 2 9 0 -3.549000 -0.961918 1.776659 3 9 0 -6.994117 -0.947349 -1.385848 4 8 0 -0.814754 0.224931 -1.275979 5 7 0 -2.101909 2.015405 0.698682 6 7 0 1.550931 -1.060913 0.252290 7 7 0 -1.836208 2.723538 -0.423189 8 7 0 -3.642113 3.569121 0.631589 9 7 0 8.616262 1.014733 -1.665541 10 6 0 -1.510495 -0.227557 -0.142388 11 6 0 -0.881034 -1.589883 0.279214 12 6 0 -1.350833 0.812439 0.994243 13 6 0 -2.997673 -0.432034 -0.467443 14 6 0 -0.814490 -2.562919 -0.902297 15 6 0 0.484315 -1.420828 0.894330 16 6 0 -3.942814 -0.785199 0.493556 17 6 0 -3.470383 -0.263517 -1.768779 18 6 0 2.651577 -0.990964 1.079624 19 6 0 -5.287136 -0.963923 0.218990 20 6 0 -4.810650 -0.433388 -2.097488 21 6 0 -3.185560 2.525981 1.302935 22 6 0 2.407048 -1.309667 2.386695 23 6 0 -5.697947 -0.780523 -1.092133 24 6 0 3.945301 -0.575422 0.504098 25 6 0 -2.786474 3.642789 -0.416304 26 6 0 5.143791 -0.717353 1.213527 27 6 0 3.978013 -0.023388 -0.781866 28 6 0 6.346652 -0.308191 0.660825 29 6 0 5.176118 0.387190 -1.344905 30 6 0 6.366451 0.247968 -0.623224 31 6 0 7.610803 0.671959 -1.200504 32 1 0 -1.537704 -2.008209 1.047568 33 1 0 -0.294336 1.072320 1.085256 34 1 0 -1.710223 0.424356 1.946358 35 1 0 -0.148918 -2.172573 -1.672753 36 1 0 -1.807658 -2.710408 -1.333208 37 1 0 -0.435137 -3.531217 -0.567389 38 1 0 -0.997097 1.175217 -1.371439 39 1 0 -2.754345 0.001223 -2.537033 40 1 0 -5.985190 -1.234300 1.000770 41 1 0 -5.166167 -0.300215 -3.111857 42 1 0 -3.593508 2.113618 2.214409 43 1 0 3.090653 -1.315277 3.222511 44 1 0 -2.856924 4.391230 -1.192077 45 1 0 5.146229 -1.162903 2.202332 46 1 0 3.049910 0.079702 -1.331665 47 1 0 7.271346 -0.422547 1.214935 48 1 0 5.194734 0.816537 -2.340209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443000 0.000000 3 F 8.743269 4.676590 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066719 3.481460 6.087436 2.960043 0.000000 6 N 2.560455 5.323796 8.701393 3.096041 4.796482 7 N 5.960374 4.621209 6.403604 2.830840 1.353013 8 N 7.148888 4.674417 5.975323 4.776650 2.188782 9 N 9.351761 12.796464 15.735690 9.472043 11.021347 10 C 3.851073 2.894396 5.668721 1.404932 2.467397 11 C 2.836570 3.123255 6.368286 2.390935 3.829437 12 C 3.658196 2.931289 6.372468 2.405506 1.448654 13 C 5.009056 2.370808 4.132866 2.418775 2.855206 14 C 3.924392 4.149404 6.405597 2.812783 5.018130 15 C 1.746808 4.154123 7.832646 3.017672 4.305175 16 C 5.227551 1.353762 3.587325 3.733146 3.357736 17 C 6.243758 3.614426 3.609843 2.744776 3.626923 18 C 2.535818 6.239700 9.955897 4.363797 5.637287 19 C 6.533460 2.333978 2.342982 4.863179 4.387730 20 C 7.389970 4.108542 2.353320 4.132245 4.599178 21 C 5.931038 3.538636 5.813663 4.191223 1.341681 22 C 1.716823 5.997298 10.136333 5.113725 5.851169 23 C 7.488391 3.588989 1.339461 4.989019 4.894458 24 C 3.983694 7.611395 11.107704 5.144644 6.581717 25 C 7.093357 5.156924 6.301876 4.038375 2.088110 26 C 4.710918 8.714445 12.415252 6.526087 7.761005 27 C 4.967477 8.005174 11.027518 4.824565 6.581349 28 C 6.084587 9.979798 13.511976 7.437820 8.762346 29 C 6.286458 9.364397 12.243255 5.993465 7.732853 30 C 6.762838 10.273239 13.435593 7.210848 8.751251 31 C 8.194579 11.665087 14.695585 8.437745 9.987419 32 H 2.779033 2.381513 6.067897 3.302793 4.077930 33 H 3.339740 3.899872 7.421084 2.562096 2.075130 34 H 3.327039 2.309038 6.395679 3.350387 2.059503 35 H 4.385498 4.992462 6.959902 2.519681 5.193943 36 H 4.792732 3.969982 5.478185 3.099250 5.152521 37 H 3.834298 4.668190 7.096934 3.841206 5.928413 38 H 5.211152 4.581493 6.361583 0.972319 2.492374 39 H 6.448620 4.490774 4.494517 2.324288 3.866841 40 H 6.940265 2.571228 2.606956 5.834925 5.072643 41 H 8.342757 5.191403 2.596015 4.751949 5.410358 42 H 5.805426 3.106852 5.821985 4.844732 2.128836 43 H 2.454235 6.804436 11.093914 6.153118 6.665272 44 H 8.042141 6.160240 6.756799 4.640640 3.128827 45 H 4.446117 8.707962 12.661339 7.039748 8.055936 46 H 4.891286 7.368328 10.096547 3.867793 5.866046 47 H 6.788081 10.848334 14.510098 8.485806 9.698868 48 H 7.106962 9.826718 12.352740 6.131601 7.994570 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967697 2.255850 0.000000 9 N 7.609552 10.663845 12.730651 0.000000 10 C 3.197278 2.982264 4.422398 10.315740 0.000000 11 C 2.488973 4.473402 5.862000 10.038163 1.558813 12 C 3.532730 2.428374 3.602885 10.317866 1.548875 13 C 4.647936 3.362825 4.199098 11.764866 1.535959 14 C 3.030563 5.405559 6.924606 10.115395 2.552606 15 C 1.295926 4.929143 6.480435 8.866423 2.545181 16 C 5.505948 4.193977 4.366873 12.869804 2.575182 17 C 5.471212 3.661097 4.525524 12.154487 2.547077 18 C 1.378694 6.016327 7.784963 6.865582 4.404424 19 C 6.838837 5.091037 4.839920 14.169369 3.864692 20 C 6.810651 4.649383 4.983314 13.511684 3.841329 21 C 6.033574 2.199837 1.321850 12.262900 3.532247 22 C 2.313115 6.493644 7.967140 7.770314 4.786895 23 C 7.377827 5.257276 5.110487 14.437739 4.329265 24 C 2.456036 6.720777 8.646522 5.390158 5.504967 25 C 6.433111 1.322148 1.354853 11.768163 4.084450 26 C 3.735057 7.952293 9.793091 4.831895 6.808666 27 C 2.834901 6.440452 8.542266 4.834452 5.529407 28 C 4.871594 8.793501 10.714935 3.509022 7.898507 29 C 4.217821 7.448544 9.580836 3.511582 6.821639 30 C 5.066451 8.570419 10.619603 2.595381 7.905923 31 C 6.468037 9.698413 11.763428 1.159612 9.226420 32 H 3.327087 4.964036 5.975632 10.936278 2.141834 33 H 2.941009 2.716486 4.200885 9.325715 2.162368 34 H 3.963713 3.304068 3.917955 10.955850 2.197212 35 H 2.798404 5.327312 7.104890 9.326701 2.824712 36 H 4.063835 5.509692 6.830676 11.074530 2.769640 37 H 3.273950 6.411377 7.882706 10.188201 3.500170 38 H 3.758886 2.000146 4.091334 9.619195 1.934405 39 H 5.238688 3.566834 4.853679 11.448904 2.708104 40 H 7.575184 5.908146 5.357159 15.012320 4.726863 41 H 7.550864 5.240289 5.595345 13.920354 4.710303 42 H 6.355535 3.227542 2.150854 12.858462 3.921038 43 H 3.355244 7.340103 8.712082 7.736559 5.803124 44 H 7.158299 2.101011 2.148986 11.969080 4.924217 45 H 4.091361 8.411434 10.104170 5.634151 7.119309 46 H 2.461067 5.629330 7.798307 5.654205 4.722932 47 H 5.835867 9.773886 11.635175 3.488798 8.888255 48 H 4.850069 7.532978 9.721017 3.493038 7.133067 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173004 3.085693 1.393390 3.859417 4.490447 17 C 3.557843 3.644786 1.394750 3.618260 4.906236 18 C 3.671335 4.390768 5.883863 4.291000 2.217237 19 C 4.450752 4.387592 2.448620 4.880434 5.828765 20 C 4.735829 4.804292 2.438019 4.683234 6.161385 21 C 4.826922 2.529375 3.452448 6.031743 5.404835 22 C 3.915543 4.534746 6.174735 4.771417 2.436475 23 C 5.073293 5.078178 2.793414 5.202030 6.525058 24 C 4.936923 5.496857 7.012085 5.346373 3.584050 25 C 5.612068 3.472980 4.080614 6.529603 6.168958 26 C 6.158958 6.675964 8.318083 6.586649 4.723080 27 C 5.214416 5.678888 6.994716 5.425109 4.119271 28 C 7.350360 7.785772 9.413009 7.668709 5.971556 29 C 6.575383 6.946477 8.261473 6.692267 5.504191 30 C 7.531144 7.905144 9.390074 7.716533 6.299792 31 C 8.911610 9.227544 10.690928 9.029891 7.717183 32 H 1.093884 2.827334 2.628895 2.152375 2.111175 33 H 2.842753 1.091791 3.461501 4.175631 2.618882 34 H 2.743006 1.089171 2.866595 4.223859 3.054090 35 H 2.164646 4.179445 3.549317 1.090393 2.748821 36 H 2.171201 4.246901 2.712318 1.092620 3.446459 37 H 2.164334 4.705799 4.022625 1.092554 2.726859 38 H 3.222406 2.419337 2.720803 3.771882 3.750699 39 H 3.737934 3.885592 2.128408 3.606968 4.928021 40 H 5.167155 5.066206 3.424111 5.667718 6.473069 41 H 5.614710 5.714440 3.422377 5.379505 7.016641 42 H 4.981809 2.865565 3.745356 6.269513 5.555498 43 H 4.951031 5.405474 7.173813 5.815565 3.496365 44 H 6.468581 4.456013 4.879424 7.253667 7.021181 45 H 6.341025 6.897338 8.601454 6.865052 4.848798 46 H 4.564511 5.031232 6.130417 4.701211 3.713343 47 H 8.288519 8.712971 10.405923 8.628129 6.867543 48 H 7.040396 7.345954 8.495982 7.042662 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791243 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129562 2.423753 0.000000 21 C 3.491768 4.159068 6.818426 4.215565 4.791833 22 C 6.646788 7.273691 1.367406 8.001185 8.542302 23 C 2.365359 2.384783 8.629911 1.386162 1.385113 24 C 7.890911 7.762449 1.475678 9.245005 9.135376 25 C 4.666053 4.190005 7.299444 5.280029 4.851689 26 C 9.115336 9.127109 2.510762 10.481133 10.494492 27 C 8.058943 7.517331 2.482092 9.366393 8.896042 28 C 10.301875 10.113315 3.780892 11.660627 11.493883 29 C 9.375999 8.681306 3.761776 10.665410 10.048645 30 C 10.420920 9.916512 4.270238 11.746664 11.294481 31 C 11.767719 11.135113 5.705981 13.078529 12.502755 32 H 2.754493 3.835493 4.311136 3.979361 4.804541 33 H 4.136651 4.474064 3.596607 5.461205 5.726614 34 H 2.925427 4.168162 4.666868 4.207782 5.167308 35 H 4.583813 3.832212 4.100555 5.607211 4.993687 36 H 3.406228 2.990260 5.353786 4.191217 3.845375 37 H 4.579303 4.618866 4.323581 5.545385 5.575200 38 H 3.999836 2.888767 4.900293 5.050725 4.202136 39 H 3.348938 1.083057 6.579410 3.865515 2.147202 40 H 2.151803 3.864852 8.640554 1.082387 3.408843 41 H 3.838073 2.163536 8.897346 3.398483 1.083084 42 H 3.389173 4.640228 7.065923 4.039966 5.153749 43 H 7.562925 8.310618 2.211319 8.906848 9.566123 44 H 5.551210 4.730283 8.029459 6.047702 5.283347 45 H 9.255986 9.530195 2.741044 10.622069 10.870147 46 H 7.278576 6.543935 2.668203 8.544005 7.914427 47 H 11.243189 11.149555 4.656573 12.609539 12.527845 48 H 9.700029 8.750845 4.629251 10.935682 10.086076 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793893 8.835902 0.000000 24 C 7.817034 2.539588 9.776617 0.000000 25 C 2.088616 7.704304 5.338456 7.997327 0.000000 26 C 8.938976 3.035938 11.084374 1.399933 9.195450 27 C 7.884317 3.763273 9.710496 1.399827 7.702778 28 C 9.965334 4.416113 12.180653 2.421252 10.009218 29 C 9.027909 4.946909 10.939504 2.420815 8.652404 30 C 10.007015 5.211786 12.117235 2.794780 9.764408 31 C 11.236817 6.623738 13.388214 4.230548 10.841779 32 H 4.831099 4.224014 4.836646 5.693117 5.969600 33 H 3.243406 3.829501 6.113351 4.585556 3.882363 34 H 2.647157 4.489170 5.156171 5.921539 4.135070 35 H 6.336586 4.874083 5.750360 4.904304 6.507980 36 H 6.022261 5.793401 4.349359 6.405497 6.493220 37 H 6.910325 4.662609 5.961446 5.391943 7.551025 38 H 3.710285 5.646806 5.099110 5.568633 3.194224 39 H 4.615810 7.252689 3.371002 7.380125 4.214206 40 H 4.697759 8.506240 2.160709 9.964710 6.002156 41 H 5.603621 9.413110 2.143075 9.806616 5.336311 42 H 1.080393 6.910516 4.872159 8.184727 3.148066 43 H 7.604662 1.079786 9.805183 2.944075 8.506705 44 H 3.132450 8.545011 5.901562 8.591560 1.080254 45 H 9.156172 2.749299 11.340012 2.161333 9.637412 46 H 7.197672 4.021170 8.793314 2.144979 6.899048 47 H 10.865010 5.081476 13.177757 3.404591 10.970308 48 H 9.296452 5.885198 11.079656 3.404221 8.682672 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140805 8.074819 7.519127 8.387941 33 H 5.726484 4.789540 6.796225 6.025028 6.925645 34 H 6.986991 6.324533 8.191608 7.632528 8.477413 35 H 6.201698 4.737535 7.149401 5.917422 7.029265 36 H 7.666862 6.402971 8.731528 7.639920 8.721933 37 H 6.497226 5.641522 7.608487 6.888007 7.781193 38 H 6.926354 5.151308 7.762811 6.223365 7.459320 39 H 8.772890 6.957432 9.651433 8.028847 9.322686 40 H 11.143012 10.193602 12.371239 11.519819 12.545817 41 H 11.188306 9.440419 12.115204 10.514633 11.810803 42 H 9.238862 8.418575 10.348215 9.620583 10.523004 43 H 2.934093 4.300165 4.263564 5.301777 5.288125 44 H 9.792650 8.146993 10.498743 8.976940 10.127233 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238703 3.322205 0.000000 34 H 9.841015 2.599030 1.779351 0.000000 35 H 8.278144 3.058739 4.261114 4.720135 0.000000 36 H 10.008268 2.496808 4.737947 4.537818 1.776506 37 H 9.099708 2.478567 4.893222 4.857090 1.774729 38 H 8.624293 4.034606 2.557306 3.475647 3.466684 39 H 10.472463 4.285719 4.507757 4.622773 3.501516 40 H 13.904332 4.514560 6.141128 4.681946 6.487692 41 H 12.955669 5.777871 6.575282 6.168800 5.545226 42 H 11.801551 4.751558 3.639206 2.544057 6.733993 43 H 6.629021 5.160642 4.661184 5.263392 5.932401 44 H 11.108841 6.907182 4.771610 5.186597 7.116731 45 H 4.584772 6.835422 5.986972 7.042432 6.638848 46 H 4.601056 5.573717 4.243911 5.789912 3.927033 47 H 2.673484 8.952190 7.713041 9.051011 8.152402 48 H 2.675299 8.048723 6.475271 8.136762 6.159131 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807579 0.000000 39 H 3.114217 4.662226 2.413460 0.000000 40 H 5.007806 6.207901 6.026128 4.947821 0.000000 41 H 4.500245 6.268678 4.752588 2.497633 4.296163 42 H 6.248686 7.041156 4.525512 5.267125 4.289710 43 H 6.833331 5.630714 6.634504 8.310807 9.344176 44 H 7.180121 8.307855 3.719391 4.592558 6.800089 45 H 7.953072 6.665728 7.481918 9.286325 11.196309 46 H 5.601846 5.076259 4.192851 5.928612 9.423369 47 H 9.703383 8.498847 8.809616 10.713138 13.283093 48 H 7.904864 7.330846 6.277415 7.993205 11.847311 41 42 43 44 45 41 H 0.000000 42 H 6.055489 0.000000 43 H 10.456082 7.579684 0.000000 44 H 5.570261 4.163438 9.350212 0.000000 45 H 11.633157 9.333743 2.299864 10.316048 0.000000 46 H 8.415304 7.800414 4.763207 7.314332 4.292756 47 H 13.169199 11.201614 4.722872 11.469438 2.457479 48 H 10.449442 9.982994 6.317883 8.884021 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833014 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407692943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985983508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2444 880. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000246 -0.000001950 -0.000001193 2 9 0.000000089 -0.000001213 -0.000000235 3 9 0.000000015 0.000000921 -0.000000252 4 8 0.000000037 0.000001145 0.000000510 5 7 0.000000055 -0.000000761 0.000001273 6 7 -0.000000208 -0.000000266 -0.000000822 7 7 0.000000127 0.000000399 0.000002173 8 7 0.000000079 -0.000000578 0.000002833 9 7 -0.000000014 0.000001248 0.000000283 10 6 -0.000000086 0.000000126 -0.000000282 11 6 0.000000051 -0.000000223 -0.000000906 12 6 0.000000086 -0.000000744 0.000000668 13 6 -0.000000148 0.000000443 0.000000013 14 6 -0.000000016 0.000000642 -0.000001717 15 6 -0.000000064 -0.000000547 -0.000001077 16 6 0.000000045 -0.000000188 -0.000000652 17 6 -0.000000088 0.000001121 0.000000124 18 6 0.000000172 -0.000000785 -0.000000608 19 6 0.000000012 -0.000000081 -0.000000240 20 6 0.000000060 0.000001342 -0.000000009 21 6 -0.000000040 -0.000000673 0.000002182 22 6 0.000000060 -0.000001708 -0.000000916 23 6 -0.000000237 0.000000726 -0.000000217 24 6 0.000000051 -0.000000396 -0.000000568 25 6 -0.000000111 0.000000180 0.000002720 26 6 0.000000191 -0.000000890 -0.000000656 27 6 -0.000000014 0.000000623 -0.000000272 28 6 0.000000138 -0.000000378 -0.000000729 29 6 0.000000085 0.000000993 0.000000164 30 6 0.000000152 0.000000458 -0.000000055 31 6 -0.000000503 0.000000698 0.000000384 32 1 0.000000111 -0.000000768 -0.000001277 33 1 0.000000037 -0.000000748 0.000000869 34 1 0.000000084 -0.000001448 0.000000426 35 1 -0.000000110 0.000001136 -0.000001450 36 1 -0.000000020 0.000000916 -0.000001743 37 1 -0.000000015 0.000000367 -0.000002407 38 1 -0.000000069 0.000000834 0.000000982 39 1 -0.000000197 0.000001601 0.000000220 40 1 0.000000009 -0.000000666 -0.000000473 41 1 -0.000000164 0.000002066 0.000000091 42 1 0.000000121 -0.000001642 0.000001765 43 1 0.000000193 -0.000002283 -0.000001040 44 1 -0.000000049 0.000000804 0.000003349 45 1 0.000000097 -0.000001621 -0.000001026 46 1 -0.000000086 0.000000966 -0.000000000 47 1 -0.000000017 -0.000000890 -0.000000639 48 1 -0.000000150 0.000001691 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000127 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.91D-11 DEPred=-2.28D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.56512174D-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= 2.86041018D-03 Quartic linear search produced a step of -0.60773. Iteration 1 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 -0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 0.00000 -0.00000 0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 0.00000 -0.00000 2.03110 A30 1.92204 0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.91938 0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 0.00000 -0.00000 2.14086 A56 2.21337 0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 -0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 -0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 0.00000 2.09536 A82 2.09270 0.00000 -0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D3 -0.00585 0.00000 -0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 -0.00001 0.00000 -0.00000 -2.83085 D6 -0.74549 0.00000 -0.00001 0.00000 -0.00000 -0.74549 D7 1.36992 0.00000 -0.00001 0.00000 -0.00000 1.36991 D8 3.03581 -0.00000 0.00000 -0.00000 -0.00000 3.03581 D9 0.01144 -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 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.635085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716869 2.594893 2 9 0 -3.549009 -0.961882 1.776664 3 9 0 -6.994113 -0.947352 -1.385857 4 8 0 -0.814750 0.224929 -1.275978 5 7 0 -2.101902 2.015406 0.698684 6 7 0 1.550928 -1.060916 0.252291 7 7 0 -1.836201 2.723540 -0.423187 8 7 0 -3.642106 3.569123 0.631593 9 7 0 8.616250 1.014754 -1.665541 10 6 0 -1.510494 -0.227558 -0.142387 11 6 0 -0.881037 -1.589884 0.279217 12 6 0 -1.350827 0.812439 0.994243 13 6 0 -2.997672 -0.432032 -0.467443 14 6 0 -0.814495 -2.562923 -0.902292 15 6 0 0.484313 -1.420833 0.894332 16 6 0 -3.942818 -0.785179 0.493557 17 6 0 -3.470376 -0.263534 -1.768784 18 6 0 2.651576 -0.990971 1.079624 19 6 0 -5.287140 -0.963903 0.218989 20 6 0 -4.810642 -0.433409 -2.097496 21 6 0 -3.185552 2.525982 1.302938 22 6 0 2.407049 -1.309680 2.386694 23 6 0 -5.697944 -0.780524 -1.092139 24 6 0 3.945298 -0.575425 0.504097 25 6 0 -2.786467 3.642791 -0.416301 26 6 0 5.143791 -0.717362 1.213521 27 6 0 3.978006 -0.023379 -0.781861 28 6 0 6.346649 -0.308195 0.660819 29 6 0 5.176109 0.387206 -1.344900 30 6 0 6.366444 0.247977 -0.623224 31 6 0 7.610794 0.671975 -1.200504 32 1 0 -1.537709 -2.008207 1.047572 33 1 0 -0.294330 1.072319 1.085254 34 1 0 -1.710216 0.424356 1.946359 35 1 0 -0.148920 -2.172581 -1.672747 36 1 0 -1.807662 -2.710408 -1.333205 37 1 0 -0.435147 -3.531222 -0.567382 38 1 0 -0.997093 1.175214 -1.371440 39 1 0 -2.754333 0.001190 -2.537039 40 1 0 -5.985197 -1.234265 1.000771 41 1 0 -5.166153 -0.300253 -3.111869 42 1 0 -3.593501 2.113617 2.214412 43 1 0 3.090656 -1.315293 3.222508 44 1 0 -2.856916 4.391233 -1.192072 45 1 0 5.146232 -1.162922 2.202321 46 1 0 3.049901 0.079717 -1.331656 47 1 0 7.271346 -0.422556 1.214924 48 1 0 5.194721 0.816563 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443018 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066726 3.481436 6.087444 2.960043 0.000000 6 N 2.560455 5.323803 8.701389 3.096036 4.796477 7 N 5.960382 4.621188 6.403611 2.830843 1.353013 8 N 7.148894 4.674383 5.975333 4.776651 2.188781 9 N 9.351761 12.796461 15.735677 9.472030 11.021328 10 C 3.851077 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123270 6.368283 2.390935 3.829436 12 C 3.658202 2.931279 6.372473 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855207 14 C 3.924389 4.149422 6.405590 2.812785 5.018130 15 C 1.746808 4.154135 7.832644 3.017672 4.305174 16 C 5.227561 1.353762 3.587325 3.733146 3.357726 17 C 6.243756 3.614426 3.609843 2.744777 3.626939 18 C 2.535818 6.239709 9.955894 4.363793 5.637284 19 C 6.533468 2.333978 2.342982 4.863179 4.387724 20 C 7.389969 4.108542 2.353320 4.132245 4.599194 21 C 5.931043 3.538602 5.813674 4.191223 1.341681 22 C 1.716823 5.997310 10.136334 5.113725 5.851172 23 C 7.488395 3.588989 1.339461 4.989019 4.894465 24 C 3.983694 7.611400 11.107699 5.144637 6.581709 25 C 7.093364 5.156896 6.301884 4.038378 2.088110 26 C 4.710919 8.714453 12.415248 6.526081 7.761002 27 C 4.967477 8.005173 11.027508 4.824554 6.581333 28 C 6.084588 9.979803 13.511970 7.437812 8.762338 29 C 6.286458 9.364394 12.243244 5.993453 7.732833 30 C 6.762838 10.273239 13.435584 7.210837 8.751236 31 C 8.194579 11.665085 14.695574 8.437733 9.987401 32 H 2.779034 2.381533 6.067894 3.302794 4.077928 33 H 3.339749 3.899866 7.421088 2.562093 2.075130 34 H 3.327043 2.309029 6.395688 3.350386 2.059502 35 H 4.385493 4.992478 6.959897 2.519685 5.193944 36 H 4.792731 3.970002 5.478176 3.099250 5.152520 37 H 3.834292 4.668212 7.096923 3.841208 5.928413 38 H 5.211158 4.581485 6.361583 0.972319 2.492375 39 H 6.448615 4.490774 4.494517 2.324288 3.866864 40 H 6.940277 2.571228 2.606956 5.834925 5.072632 41 H 8.342753 5.191402 2.596015 4.751949 5.410381 42 H 5.805429 3.106815 5.821995 4.844731 2.128836 43 H 2.454235 6.804449 11.093917 6.153118 6.665277 44 H 8.042148 6.160213 6.756807 4.640644 3.128827 45 H 4.446119 8.707975 12.661338 7.039745 8.055939 46 H 4.891284 7.368323 10.096535 3.867779 5.866025 47 H 6.788082 10.848341 14.510093 8.485798 9.698863 48 H 7.106961 9.826711 12.352726 6.131586 7.994545 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967692 2.255851 0.000000 9 N 7.609551 10.663824 12.730629 0.000000 10 C 3.197274 2.982266 4.422397 10.315730 0.000000 11 C 2.488973 4.473403 5.861998 10.038162 1.558814 12 C 3.532724 2.428374 3.602884 10.317850 1.548875 13 C 4.647933 3.362827 4.199097 11.764855 1.535959 14 C 3.030564 5.405563 6.924606 10.115398 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545181 16 C 5.505950 4.193967 4.366856 12.869796 2.575183 17 C 5.471203 3.661116 4.525545 12.154473 2.547077 18 C 1.378694 6.016326 7.784961 6.865582 4.404422 19 C 6.838837 5.091031 4.839907 14.169361 3.864693 20 C 6.810642 4.649401 4.983339 13.511669 3.841329 21 C 6.033568 2.199837 1.321850 12.262880 3.532246 22 C 2.313115 6.493648 7.967143 7.770314 4.786896 23 C 7.377822 5.257282 5.110494 14.437727 4.329266 24 C 2.456036 6.720771 8.646515 5.390158 5.504963 25 C 6.433108 1.322148 1.354853 11.768141 4.084451 26 C 3.735057 7.952290 9.793088 4.831895 6.808663 27 C 2.834901 6.440436 8.542249 4.834452 5.529398 28 C 4.871593 8.793493 10.714927 3.509022 7.898502 29 C 4.217821 7.448524 9.580815 3.511581 6.821629 30 C 5.066451 8.570404 10.619588 2.595381 7.905915 31 C 6.468036 9.698394 11.763409 1.159612 9.226411 32 H 3.327088 4.964036 5.975628 10.936278 2.141834 33 H 2.941003 2.716485 4.200885 9.325698 2.162367 34 H 3.963706 3.304068 3.917954 10.955834 2.197212 35 H 2.798402 5.327318 7.104892 9.326702 2.824713 36 H 4.063835 5.509695 6.830675 11.074531 2.769640 37 H 3.273954 6.411380 7.882704 10.188212 3.500170 38 H 3.758882 2.000150 4.091336 9.619180 1.934404 39 H 5.238675 3.566865 4.853712 11.448886 2.708103 40 H 7.575187 5.908133 5.357135 15.012314 4.726863 41 H 7.550852 5.240316 5.595382 13.920336 4.710303 42 H 6.355528 3.227543 2.150854 12.858443 3.921035 43 H 3.355244 7.340109 8.712086 7.736559 5.803126 44 H 7.158297 2.101011 2.148986 11.969058 4.924218 45 H 4.091360 8.411436 10.104173 5.634152 7.119309 46 H 2.461067 5.629308 7.798285 5.654204 4.722920 47 H 5.835867 9.773880 11.635170 3.488798 8.888252 48 H 4.850069 7.532952 9.720990 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859426 4.490452 17 C 3.557835 3.644794 1.394750 3.618245 4.906230 18 C 3.671335 4.390764 5.883862 4.290999 2.217237 19 C 4.450755 4.387592 2.448620 4.880439 5.828768 20 C 4.735821 4.804301 2.438019 4.683218 6.161379 21 C 4.826919 2.529375 3.452447 6.031741 5.404832 22 C 3.915543 4.534748 6.174736 4.771414 2.436475 23 C 5.073290 5.078183 2.793414 5.202024 6.525057 24 C 4.936922 5.496850 7.012081 5.346373 3.584050 25 C 5.612068 3.472980 4.080613 6.529606 6.168959 26 C 6.158958 6.675960 8.318081 6.586648 4.723080 27 C 5.214415 5.678873 6.994708 5.425113 4.119271 28 C 7.350360 7.785765 9.413004 7.668709 5.971556 29 C 6.575382 6.946460 8.261463 6.692271 5.504190 30 C 7.531143 7.905131 9.390066 7.716536 6.299791 31 C 8.911608 9.227529 10.690919 9.029894 7.717183 32 H 1.093884 2.827333 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618882 34 H 2.743003 1.089171 2.866598 4.223857 3.054086 35 H 2.164646 4.179445 3.549318 1.090393 2.748819 36 H 2.171201 4.246900 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726859 38 H 3.222407 2.419337 2.720802 3.771884 3.750699 39 H 3.737921 3.885603 2.128408 3.606943 4.928010 40 H 5.167162 5.066204 3.424111 5.667728 6.473075 41 H 5.614698 5.714451 3.422377 5.379482 7.016631 42 H 4.981803 2.865564 3.745355 6.269509 5.555494 43 H 4.951031 5.405478 7.173816 5.815563 3.496365 44 H 6.468582 4.456012 4.879425 7.253671 7.021183 45 H 6.341025 6.897339 8.601454 6.865049 4.848798 46 H 4.564509 5.031212 6.130406 4.701218 3.713342 47 H 8.288518 8.712966 10.405920 8.628128 6.867543 48 H 7.040395 7.345933 8.495970 7.042668 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791236 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755072 1.390404 8.129555 2.423753 0.000000 21 C 3.491753 4.159087 6.818423 4.215555 4.791854 22 C 6.646794 7.273688 1.367406 8.001190 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890911 7.762440 1.475678 9.245004 9.135367 25 C 4.666038 4.190027 7.299443 5.280018 4.851712 26 C 9.115339 9.127101 2.510762 10.481135 10.494484 27 C 8.058938 7.517319 2.482092 9.366387 8.896030 28 C 10.301874 10.113305 3.780893 11.660626 11.493873 29 C 9.375992 8.681292 3.761776 10.665402 10.048631 30 C 10.420916 9.916500 4.270238 11.746659 11.294468 31 C 11.767713 11.135099 5.705981 13.078522 12.502741 32 H 2.754501 3.835485 4.311137 3.979366 4.804532 33 H 4.136649 4.474070 3.596604 5.461205 5.726621 34 H 2.925427 4.168171 4.666863 4.207785 5.167318 35 H 4.583821 3.832199 4.100552 5.607216 4.993674 36 H 3.406237 2.990240 5.353785 4.191223 3.845355 37 H 4.579312 4.618849 4.323583 5.545389 5.575182 38 H 3.999831 2.888772 4.900292 5.050721 4.202139 39 H 3.348938 1.083057 6.579399 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838073 2.163536 8.897336 3.398483 1.083084 42 H 3.389157 4.640243 7.065918 4.039957 5.153768 43 H 7.562933 8.310616 2.211318 8.906855 9.566122 44 H 5.551196 4.730306 8.029459 6.047690 5.283371 45 H 9.255992 9.530189 2.741045 10.622074 10.870141 46 H 7.278568 6.543921 2.668203 8.543997 7.914413 47 H 11.243190 11.149546 4.656573 12.609540 12.527836 48 H 9.700019 8.750830 4.629251 10.935671 10.086060 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793901 8.835904 0.000000 24 C 7.817026 2.539588 9.776612 0.000000 25 C 2.088616 7.704308 5.338462 7.997321 0.000000 26 C 8.938973 3.035939 11.084370 1.399933 9.195447 27 C 7.884300 3.763272 9.710486 1.399827 7.702762 28 C 9.965327 4.416114 12.180648 2.421252 10.009210 29 C 9.027889 4.946908 10.939493 2.420815 8.652384 30 C 10.007000 5.211786 12.117226 2.794780 9.764393 31 C 11.236799 6.623738 13.388204 4.230548 10.841760 32 H 4.831094 4.224015 4.836643 5.693118 5.969598 33 H 3.243407 3.829506 6.113355 4.585548 3.882363 34 H 2.647156 4.489170 5.156179 5.921530 4.135070 35 H 6.336587 4.874078 5.750356 4.904302 6.507985 36 H 6.022259 5.793399 4.349351 6.405496 6.493221 37 H 6.910322 4.662606 5.961438 5.391948 7.551027 38 H 3.710286 5.646809 5.099109 5.568627 3.194227 39 H 4.615837 7.252682 3.371002 7.380112 4.214241 40 H 4.697741 8.506249 2.160709 9.964712 6.002136 41 H 5.603651 9.413104 2.143075 9.806604 5.336346 42 H 1.080393 6.910517 4.872167 8.184718 3.148067 43 H 7.604666 1.079786 9.805185 2.944075 8.506710 44 H 3.132450 8.545016 5.901568 8.591555 1.080254 45 H 9.156175 2.749301 11.340011 2.161333 9.637416 46 H 7.197650 4.021169 8.793302 2.144979 6.899027 47 H 10.865005 5.081478 13.177752 3.404590 10.970303 48 H 9.296427 5.885197 11.079643 3.404221 8.682645 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387942 33 H 5.726480 4.789523 6.796217 6.025009 6.925630 34 H 6.986986 6.324517 8.191600 7.632511 8.477399 35 H 6.201693 4.737538 7.149397 5.917426 7.029265 36 H 7.666860 6.402973 8.731527 7.639922 8.721934 37 H 6.497228 5.641533 7.608492 6.888019 7.781203 38 H 6.926350 5.151295 7.762804 6.223350 7.459308 39 H 8.772878 6.957416 9.651419 8.028830 9.322670 40 H 11.143017 10.193598 12.371241 11.519813 12.545814 41 H 11.188294 9.440405 12.115191 10.514617 11.810788 42 H 9.238858 8.418558 10.348208 9.620564 10.522989 43 H 2.934095 4.300164 4.263565 5.301777 5.288124 44 H 9.792647 8.146977 10.498735 8.976920 10.127218 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238686 3.322205 0.000000 34 H 9.841000 2.599027 1.779351 0.000000 35 H 8.278144 3.058740 4.261113 4.720133 0.000000 36 H 10.008269 2.496810 4.737947 4.537817 1.776506 37 H 9.099719 2.478567 4.893222 4.857088 1.774729 38 H 8.624279 4.034607 2.557304 3.475647 3.466687 39 H 10.472446 4.285707 4.507764 4.622782 3.501494 40 H 13.904328 4.514568 6.141126 4.681947 6.487701 41 H 12.955652 5.777860 6.575291 6.168812 5.545207 42 H 11.801534 4.751550 3.639207 2.544055 6.733991 43 H 6.629021 5.160644 4.661189 5.263393 5.932396 44 H 11.108821 6.907181 4.771609 5.186597 7.116738 45 H 4.584772 6.835424 5.986974 7.042432 6.638840 46 H 4.601056 5.573716 4.243889 5.789893 3.927040 47 H 2.673484 8.952192 7.713035 9.051005 8.152397 48 H 2.675298 8.048723 6.475247 8.136742 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807581 0.000000 39 H 3.114188 4.662200 2.413472 0.000000 40 H 5.007818 6.207912 6.026122 4.947820 0.000000 41 H 4.500217 6.268652 4.752595 2.497633 4.296163 42 H 6.248682 7.041150 4.525512 5.267147 4.289691 43 H 6.833330 5.630711 6.634507 8.310801 9.344185 44 H 7.180123 8.307858 3.719394 4.592597 6.800068 45 H 7.953069 6.665726 7.481918 9.286314 11.196318 46 H 5.601849 5.076274 4.192834 5.928596 9.423362 47 H 9.703382 8.498850 8.809610 10.713124 13.283097 48 H 7.904868 7.330862 6.277395 7.993187 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055516 0.000000 43 H 10.456077 7.579686 0.000000 44 H 5.570300 4.163438 9.350219 0.000000 45 H 11.633147 9.333745 2.299868 10.316052 0.000000 46 H 8.415288 7.800393 4.763205 7.314311 4.292755 47 H 13.169186 11.201609 4.722874 11.469433 2.457479 48 H 10.449424 9.982969 6.317882 8.883993 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410444873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988735287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3590 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3095 1653. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000184 -0.000001852 -0.000001170 2 9 0.000000123 -0.000001334 -0.000000416 3 9 -0.000000047 0.000000963 -0.000000245 4 8 -0.000000033 0.000000965 0.000000330 5 7 0.000000012 -0.000000663 0.000001560 6 7 -0.000000134 -0.000000255 -0.000000804 7 7 0.000000033 0.000000149 0.000002018 8 7 0.000000152 -0.000000475 0.000002832 9 7 -0.000000015 0.000001208 0.000000312 10 6 0.000000006 0.000000125 -0.000000085 11 6 0.000000029 -0.000000279 -0.000000981 12 6 0.000000024 -0.000000768 0.000000737 13 6 -0.000000061 0.000000342 0.000000037 14 6 -0.000000040 0.000000622 -0.000001677 15 6 0.000000037 -0.000000685 -0.000001027 16 6 0.000000020 -0.000000298 -0.000000434 17 6 -0.000000093 0.000001148 0.000000038 18 6 0.000000125 -0.000000823 -0.000000701 19 6 0.000000053 -0.000000228 -0.000000334 20 6 -0.000000057 0.000001511 -0.000000009 21 6 0.000000015 -0.000000727 0.000002012 22 6 0.000000057 -0.000001610 -0.000000935 23 6 -0.000000124 0.000000693 -0.000000136 24 6 0.000000016 -0.000000366 -0.000000553 25 6 -0.000000193 0.000000356 0.000002858 26 6 0.000000162 -0.000000838 -0.000000642 27 6 -0.000000007 0.000000575 -0.000000257 28 6 0.000000109 -0.000000328 -0.000000642 29 6 0.000000063 0.000000909 0.000000101 30 6 0.000000059 0.000000433 -0.000000060 31 6 -0.000000373 0.000000750 0.000000302 32 1 0.000000062 -0.000000697 -0.000001282 33 1 0.000000044 -0.000000756 0.000000837 34 1 0.000000126 -0.000001398 0.000000453 35 1 -0.000000108 0.000001164 -0.000001473 36 1 -0.000000048 0.000000894 -0.000001743 37 1 0.000000001 0.000000388 -0.000002409 38 1 -0.000000092 0.000000905 0.000000929 39 1 -0.000000140 0.000001804 0.000000211 40 1 0.000000052 -0.000000746 -0.000000502 41 1 -0.000000166 0.000002190 0.000000111 42 1 0.000000141 -0.000001627 0.000001739 43 1 0.000000185 -0.000002266 -0.000001004 44 1 -0.000000049 0.000000793 0.000003320 45 1 0.000000095 -0.000001539 -0.000000986 46 1 -0.000000070 0.000000901 -0.000000035 47 1 -0.000000001 -0.000000833 -0.000000594 48 1 -0.000000138 0.000001602 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000000916 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 0.000000087 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= -2.50D-11 DEPred=-5.64D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.05126946D-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= 2.86041024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 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 0.000013 0.000004 NO Predicted change in Energy=-1.482796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716852 2.594893 2 9 0 -3.549005 -0.961911 1.776656 3 9 0 -6.994115 -0.947359 -1.385859 4 8 0 -0.814752 0.224933 -1.275978 5 7 0 -2.101908 2.015404 0.698685 6 7 0 1.550930 -1.060917 0.252288 7 7 0 -1.836212 2.723536 -0.423188 8 7 0 -3.642099 3.569134 0.631609 9 7 0 8.616258 1.014735 -1.665543 10 6 0 -1.510496 -0.227557 -0.142389 11 6 0 -0.881036 -1.589883 0.279213 12 6 0 -1.350833 0.812437 0.994244 13 6 0 -2.997673 -0.432034 -0.467446 14 6 0 -0.814493 -2.562921 -0.902297 15 6 0 0.484313 -1.420829 0.894329 16 6 0 -3.942816 -0.785196 0.493552 17 6 0 -3.470380 -0.263524 -1.768784 18 6 0 2.651576 -0.990965 1.079624 19 6 0 -5.287138 -0.963922 0.218984 20 6 0 -4.810646 -0.433399 -2.097496 21 6 0 -3.185548 2.525990 1.302950 22 6 0 2.407045 -1.309661 2.386695 23 6 0 -5.697945 -0.780530 -1.092141 24 6 0 3.945299 -0.575423 0.504097 25 6 0 -2.786470 3.642795 -0.416293 26 6 0 5.143789 -0.717350 1.213527 27 6 0 3.978012 -0.023392 -0.781869 28 6 0 6.346650 -0.308187 0.660824 29 6 0 5.176116 0.387187 -1.344907 30 6 0 6.366449 0.247968 -0.623225 31 6 0 7.610800 0.671961 -1.200506 32 1 0 -1.537707 -2.008207 1.047568 33 1 0 -0.294337 1.072318 1.085258 34 1 0 -1.710223 0.424352 1.946358 35 1 0 -0.148923 -2.172575 -1.672753 36 1 0 -1.807661 -2.710411 -1.333206 37 1 0 -0.435139 -3.531219 -0.567388 38 1 0 -0.997096 1.175218 -1.371438 39 1 0 -2.754340 0.001211 -2.537038 40 1 0 -5.985193 -1.234296 1.000764 41 1 0 -5.166160 -0.300232 -3.111866 42 1 0 -3.593491 2.113629 2.214427 43 1 0 3.090650 -1.315268 3.222512 44 1 0 -2.856921 4.391237 -1.192064 45 1 0 5.146228 -1.162897 2.202333 46 1 0 3.049908 0.079695 -1.331668 47 1 0 7.271344 -0.422540 1.214935 48 1 0 5.194732 0.816532 -2.340213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443004 0.000000 3 F 8.743269 4.676590 0.000000 4 O 4.605398 4.266534 6.290537 0.000000 5 N 5.066714 3.481453 6.087443 2.960043 0.000000 6 N 2.560455 5.323799 8.701391 3.096040 4.796483 7 N 5.960370 4.621200 6.403605 2.830838 1.353013 8 N 7.148880 4.674416 5.975357 4.776658 2.188781 9 N 9.351761 12.796464 15.735685 9.472038 11.021343 10 C 3.851071 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123259 6.368284 2.390936 3.829436 12 C 3.658191 2.931286 6.372471 2.405505 1.448654 13 C 5.009056 2.370808 4.132866 2.418775 2.855207 14 C 3.924394 4.149407 6.405591 2.812786 5.018131 15 C 1.746809 4.154126 7.832644 3.017671 4.305173 16 C 5.227553 1.353762 3.587325 3.733146 3.357734 17 C 6.243756 3.614425 3.609843 2.744778 3.626932 18 C 2.535818 6.239703 9.955895 4.363794 5.637284 19 C 6.533461 2.333978 2.342982 4.863180 4.387731 20 C 7.389968 4.108542 2.353320 4.132246 4.599187 21 C 5.931030 3.538637 5.813693 4.191230 1.341681 22 C 1.716823 5.997300 10.136332 5.113720 5.851162 23 C 7.488391 3.588989 1.339461 4.989021 4.894465 24 C 3.983694 7.611398 11.107702 5.144641 6.581715 25 C 7.093351 5.156918 6.301892 4.038380 2.088110 26 C 4.710919 8.714448 12.415250 6.526083 7.761001 27 C 4.967478 8.005176 11.027514 4.824562 6.581349 28 C 6.084588 9.979800 13.511974 7.437815 8.762342 29 C 6.286458 9.364399 12.243251 5.993462 7.732852 30 C 6.762838 10.273240 13.435590 7.210844 8.751248 31 C 8.194579 11.665088 14.695580 8.437740 9.987415 32 H 2.779034 2.381517 6.067895 3.302794 4.077927 33 H 3.339734 3.899870 7.421087 2.562095 2.075130 34 H 3.327033 2.309035 6.395683 3.350386 2.059503 35 H 4.385500 4.992464 6.959894 2.519684 5.193943 36 H 4.792733 3.969984 5.478177 3.099256 5.152523 37 H 3.834300 4.668195 7.096928 3.841208 5.928413 38 H 5.211150 4.581490 6.361585 0.972319 2.492375 39 H 6.448618 4.490774 4.494517 2.324290 3.866852 40 H 6.940267 2.571228 2.606957 5.834926 5.072643 41 H 8.342754 5.191402 2.596015 4.751950 5.410371 42 H 5.805415 3.106858 5.822022 4.844739 2.128835 43 H 2.454234 6.804438 11.093913 6.153113 6.665263 44 H 8.042135 6.160233 6.756813 4.640644 3.128827 45 H 4.446118 8.707966 12.661338 7.039745 8.055931 46 H 4.891286 7.368329 10.096543 3.867790 5.866048 47 H 6.788081 10.848336 14.510095 8.485801 9.698863 48 H 7.106962 9.826718 12.352735 6.131597 7.994570 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609552 10.663844 12.730640 0.000000 10 C 3.197278 2.982262 4.422406 10.315737 0.000000 11 C 2.488973 4.473400 5.862006 10.038163 1.558814 12 C 3.532730 2.428374 3.602885 10.317863 1.548875 13 C 4.647935 3.362822 4.199113 11.764862 1.535959 14 C 3.030562 5.405559 6.924617 10.115396 2.552607 15 C 1.295926 4.929143 6.480435 8.866423 2.545181 16 C 5.505949 4.193970 4.366884 12.869802 2.575182 17 C 5.471209 3.661101 4.525554 12.154482 2.547077 18 C 1.378694 6.016327 7.784957 6.865582 4.404423 19 C 6.838837 5.091033 4.839939 14.169367 3.864693 20 C 6.810647 4.649387 4.983351 13.511678 3.841329 21 C 6.033574 2.199837 1.321850 12.262890 3.532255 22 C 2.313115 6.493639 7.967127 7.770314 4.786892 23 C 7.377825 5.257277 5.110518 14.437735 4.329266 24 C 2.456037 6.720778 8.646515 5.390158 5.504966 25 C 6.433113 1.322148 1.354853 11.768158 4.084454 26 C 3.735058 7.952292 9.793079 4.831894 6.808665 27 C 2.834901 6.440455 8.542262 4.834452 5.529406 28 C 4.871594 8.793500 10.714923 3.509021 7.898505 29 C 4.217821 7.448546 9.580831 3.511581 6.821638 30 C 5.066451 8.570419 10.619594 2.595380 7.905921 31 C 6.468037 9.698413 11.763417 1.159612 9.226417 32 H 3.327087 4.964032 5.975636 10.936278 2.141834 33 H 2.941009 2.716488 4.200881 9.325713 2.162368 34 H 3.963712 3.304068 3.917954 10.955848 2.197212 35 H 2.798405 5.327313 7.104900 9.326703 2.824711 36 H 4.063835 5.509694 6.830692 11.074532 2.769642 37 H 3.273947 6.411376 7.882715 10.188200 3.500171 38 H 3.758886 2.000145 4.091341 9.619191 1.934404 39 H 5.238684 3.566843 4.853711 11.448897 2.708104 40 H 7.575184 5.908140 5.357174 15.012319 4.726863 41 H 7.550859 5.240297 5.595388 13.920347 4.710304 42 H 6.355532 3.227542 2.150854 12.858449 3.921046 43 H 3.355244 7.340097 8.712064 7.736559 5.803121 44 H 7.158301 2.101010 2.148986 11.969076 4.924219 45 H 4.091362 8.411431 10.104156 5.634151 7.119308 46 H 2.461067 5.629334 7.798308 5.654204 4.722931 47 H 5.835867 9.773884 11.635161 3.488797 8.888253 48 H 4.850069 7.532982 9.721014 3.493037 7.133066 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173005 3.085693 1.393390 3.859418 4.490449 17 C 3.557840 3.644790 1.394750 3.618254 4.906234 18 C 3.671335 4.390766 5.883863 4.291000 2.217238 19 C 4.450752 4.387593 2.448620 4.880432 5.828765 20 C 4.735825 4.804297 2.438019 4.683226 6.161382 21 C 4.826927 2.529375 3.452464 6.031751 5.404834 22 C 3.915543 4.534740 6.174733 4.771418 2.436475 23 C 5.073291 5.078182 2.793414 5.202025 6.525057 24 C 4.936923 5.496855 7.012084 5.346374 3.584050 25 C 5.612070 3.472981 4.080620 6.529609 6.168958 26 C 6.158959 6.675961 8.318082 6.586651 4.723080 27 C 5.214416 5.678888 6.994714 5.425109 4.119271 28 C 7.350361 7.785770 9.413007 7.668711 5.971556 29 C 6.575383 6.946476 8.261470 6.692267 5.504191 30 C 7.531144 7.905142 9.390072 7.716534 6.299792 31 C 8.911609 9.227542 10.690925 9.029892 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175631 2.618880 34 H 2.743003 1.089171 2.866596 4.223856 3.054087 35 H 2.164646 4.179445 3.549314 1.090393 2.748822 36 H 2.171201 4.246901 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726858 38 H 3.222407 2.419337 2.720803 3.771885 3.750698 39 H 3.737930 3.885598 2.128409 3.606960 4.928018 40 H 5.167156 5.066206 3.424111 5.667717 6.473070 41 H 5.614705 5.714446 3.422377 5.379495 7.016637 42 H 4.981814 2.865565 3.745376 6.269522 5.555496 43 H 4.951031 5.405467 7.173811 5.815568 3.496365 44 H 6.468584 4.456013 4.879428 7.253673 7.021182 45 H 6.341026 6.897335 8.601454 6.865055 4.848799 46 H 4.564510 5.031233 6.130415 4.701210 3.713343 47 H 8.288520 8.712968 10.405922 8.628132 6.867543 48 H 7.040396 7.345954 8.495980 7.042662 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791240 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755071 1.390404 8.129558 2.423753 0.000000 21 C 3.491781 4.159095 6.818420 4.215584 4.791864 22 C 6.646788 7.273688 1.367406 8.001185 8.542299 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890911 7.762446 1.475678 9.245005 9.135373 25 C 4.666054 4.190023 7.299441 5.280034 4.851710 26 C 9.115337 9.127106 2.510762 10.481134 10.494489 27 C 8.058943 7.517327 2.482092 9.366392 8.896038 28 C 10.301875 10.113311 3.780893 11.660627 11.493879 29 C 9.375998 8.681301 3.761776 10.665409 10.048640 30 C 10.420920 9.916508 4.270238 11.746663 11.294476 31 C 11.767718 11.135108 5.705981 13.078527 12.502749 32 H 2.754495 3.835490 4.311137 3.979361 4.804537 33 H 4.136650 4.474067 3.596605 5.461206 5.726618 34 H 2.925427 4.168166 4.666866 4.207784 5.167312 35 H 4.583812 3.832203 4.100558 5.607207 4.993677 36 H 3.406227 2.990254 5.353787 4.191214 3.845367 37 H 4.579305 4.618860 4.323580 5.545384 5.575193 38 H 3.999834 2.888770 4.900292 5.050725 4.202139 39 H 3.348938 1.083057 6.579406 3.865515 2.147202 40 H 2.151803 3.864852 8.640555 1.082387 3.408843 41 H 3.838072 2.163536 8.897342 3.398482 1.083084 42 H 3.389192 4.640257 7.065913 4.039994 5.153785 43 H 7.562926 8.310615 2.211319 8.906849 9.566120 44 H 5.551209 4.730299 8.029457 6.047705 5.283366 45 H 9.255988 9.530193 2.741045 10.622071 10.870144 46 H 7.278576 6.543931 2.668203 8.544004 7.914422 47 H 11.243189 11.149551 4.656573 12.609539 12.527841 48 H 9.700027 8.750841 4.629251 10.935680 10.086071 21 22 23 24 25 21 C 0.000000 22 C 6.867592 0.000000 23 C 4.793921 8.835901 0.000000 24 C 7.817027 2.539588 9.776615 0.000000 25 C 2.088616 7.704295 5.338470 7.997325 0.000000 26 C 8.938965 3.035939 11.084372 1.399933 9.195444 27 C 7.884314 3.763273 9.710493 1.399827 7.702778 28 C 9.965323 4.416114 12.180651 2.421252 10.009212 29 C 9.027904 4.946909 10.939500 2.420815 8.652403 30 C 10.007006 5.211786 12.117232 2.794780 9.764404 31 C 11.236807 6.623738 13.388210 4.230547 10.841774 32 H 4.831102 4.224015 4.836644 5.693118 5.969600 33 H 3.243402 3.829495 6.113354 4.585555 3.882362 34 H 2.647157 4.489164 5.156175 5.921537 4.135070 35 H 6.336594 4.874086 5.750353 4.904307 6.507986 36 H 6.022274 5.793402 4.349352 6.405498 6.493229 37 H 6.910332 4.662610 5.961442 5.391942 7.551030 38 H 3.710291 5.646802 5.099111 5.568631 3.194229 39 H 4.615838 7.252685 3.371002 7.380120 4.214229 40 H 4.697774 8.506241 2.160709 9.964711 6.002158 41 H 5.603656 9.413106 2.143075 9.806610 5.336338 42 H 1.080393 6.910501 4.872194 8.184717 3.148067 43 H 7.604645 1.079786 9.805181 2.944075 8.506693 44 H 3.132449 8.545004 5.901574 8.591558 1.080254 45 H 9.156159 2.749300 11.340011 2.161333 9.637405 46 H 7.197672 4.021170 8.793310 2.144979 6.899051 47 H 10.864997 5.081477 13.177755 3.404591 10.970300 48 H 9.296449 5.885198 11.079653 3.404221 8.682673 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722355 2.454244 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726480 4.789541 6.796222 6.025028 6.925643 34 H 6.986989 6.324532 8.191606 7.632528 8.477411 35 H 6.201701 4.737536 7.149405 5.917424 7.029268 36 H 7.666864 6.402972 8.731530 7.639921 8.721935 37 H 6.497227 5.641520 7.608488 6.888006 7.781193 38 H 6.926351 5.151307 7.762808 6.223363 7.459317 39 H 8.772886 6.957427 9.651428 8.028841 9.322680 40 H 11.143013 10.193601 12.371240 11.519818 12.545816 41 H 11.188301 9.440413 12.115199 10.514626 11.810797 42 H 9.238847 8.418568 10.348201 9.620575 10.522992 43 H 2.934094 4.300165 4.263565 5.301777 5.288125 44 H 9.792644 8.146994 10.498737 8.976940 10.127230 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238700 3.322202 0.000000 34 H 9.841013 2.599025 1.779351 0.000000 35 H 8.278146 3.058740 4.261115 4.720134 0.000000 36 H 10.008269 2.496807 4.737948 4.537816 1.776506 37 H 9.099708 2.478569 4.893221 4.857087 1.774729 38 H 8.624289 4.034606 2.557306 3.475647 3.466686 39 H 10.472457 4.285716 4.507761 4.622777 3.501505 40 H 13.904331 4.514560 6.141128 4.681947 6.487689 41 H 12.955662 5.777866 6.575287 6.168805 5.545213 42 H 11.801538 4.751562 3.639199 2.544054 6.734001 43 H 6.629021 5.160643 4.661175 5.263386 5.932405 44 H 11.108837 6.907182 4.771609 5.186597 7.116737 45 H 4.584771 6.835424 5.986968 7.042429 6.638853 46 H 4.601056 5.573717 4.243913 5.789913 3.927032 47 H 2.673484 8.952192 7.713037 9.051008 8.152406 48 H 2.675298 8.048723 6.475272 8.136762 6.159132 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969457 4.807581 0.000000 39 H 3.114211 4.662218 2.413466 0.000000 40 H 5.007804 6.207902 6.026127 4.947820 0.000000 41 H 4.500235 6.268669 4.752592 2.497633 4.296163 42 H 6.248700 7.041164 4.525518 5.267153 4.289734 43 H 6.833333 5.630717 6.634498 8.310803 9.344177 44 H 7.180130 8.307860 3.719395 4.592581 6.800088 45 H 7.953075 6.665730 7.481915 9.286321 11.196311 46 H 5.601846 5.076256 4.192851 5.928607 9.423368 47 H 9.703386 8.498849 8.809612 10.713132 13.283094 48 H 7.904865 7.330845 6.277413 7.993199 11.847309 41 42 43 44 45 41 H 0.000000 42 H 6.055527 0.000000 43 H 10.456077 7.579663 0.000000 44 H 5.570287 4.163439 9.350202 0.000000 45 H 11.633153 9.333726 2.299866 10.316041 0.000000 46 H 8.415298 7.800412 4.763206 7.314336 4.292756 47 H 13.169194 11.201597 4.722873 11.469430 2.457479 48 H 10.449435 9.982988 6.317882 8.884023 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6404387088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5982678045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2978 209. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000052 -0.000001798 -0.000001222 2 9 0.000000025 -0.000001234 -0.000000395 3 9 -0.000000078 0.000000922 -0.000000233 4 8 0.000000005 0.000000852 0.000000308 5 7 0.000000122 -0.000000413 0.000001498 6 7 0.000000206 -0.000000231 -0.000000720 7 7 -0.000000149 0.000000448 0.000002248 8 7 -0.000000122 -0.000000406 0.000002752 9 7 -0.000000176 0.000001178 0.000000378 10 6 -0.000000093 0.000000051 0.000000068 11 6 -0.000000015 -0.000000194 -0.000001043 12 6 0.000000038 -0.000000676 0.000000666 13 6 0.000000018 0.000000392 -0.000000357 14 6 -0.000000041 0.000000583 -0.000001774 15 6 0.000000059 -0.000000608 -0.000000858 16 6 0.000000039 -0.000000382 -0.000000128 17 6 -0.000000031 0.000001237 0.000000165 18 6 -0.000000069 -0.000000632 -0.000000840 19 6 -0.000000009 -0.000000145 -0.000000313 20 6 -0.000000155 0.000001370 0.000000052 21 6 0.000000112 -0.000001255 0.000002046 22 6 0.000000252 -0.000001817 -0.000000998 23 6 0.000000023 0.000000815 -0.000000326 24 6 0.000000081 -0.000000339 -0.000000489 25 6 0.000000203 0.000000113 0.000002660 26 6 0.000000002 -0.000000887 -0.000000747 27 6 -0.000000099 0.000000546 -0.000000096 28 6 -0.000000095 -0.000000566 -0.000000276 29 6 -0.000000200 0.000000922 0.000000070 30 6 -0.000000029 0.000000494 -0.000000138 31 6 0.000000182 0.000000903 0.000000040 32 1 0.000000112 -0.000000813 -0.000001255 33 1 0.000000058 -0.000000825 0.000000854 34 1 0.000000072 -0.000001406 0.000000447 35 1 -0.000000069 0.000001165 -0.000001456 36 1 -0.000000041 0.000000929 -0.000001745 37 1 -0.000000024 0.000000386 -0.000002411 38 1 -0.000000153 0.000000953 0.000000958 39 1 -0.000000114 0.000001735 0.000000229 40 1 0.000000042 -0.000000728 -0.000000478 41 1 -0.000000152 0.000002143 0.000000126 42 1 0.000000055 -0.000001531 0.000001797 43 1 0.000000179 -0.000002296 -0.000001064 44 1 -0.000000091 0.000000878 0.000003323 45 1 0.000000109 -0.000001586 -0.000001029 46 1 -0.000000049 0.000000924 -0.000000036 47 1 0.000000118 -0.000000856 -0.000000584 48 1 -0.000000112 0.000001689 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000064 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.23D-11 DEPred=-1.48D-11 R=-8.28D-01 Trust test=-8.28D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.93886314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 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0.00000 0.00000 0.00000 0.02598 D103 0.00996 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.378890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716870 2.594894 2 9 0 -3.549014 -0.961872 1.776663 3 9 0 -6.994111 -0.947345 -1.385865 4 8 0 -0.814747 0.224928 -1.275975 5 7 0 -2.101901 2.015403 0.698688 6 7 0 1.550928 -1.060921 0.252291 7 7 0 -1.836201 2.723539 -0.423182 8 7 0 -3.642104 3.569121 0.631601 9 7 0 8.616246 1.014762 -1.665544 10 6 0 -1.510493 -0.227559 -0.142385 11 6 0 -0.881037 -1.589886 0.279218 12 6 0 -1.350826 0.812436 0.994246 13 6 0 -2.997670 -0.432030 -0.467444 14 6 0 -0.814497 -2.562926 -0.902290 15 6 0 0.484313 -1.420836 0.894333 16 6 0 -3.942819 -0.785172 0.493555 17 6 0 -3.470371 -0.263538 -1.768787 18 6 0 2.651575 -0.990973 1.079623 19 6 0 -5.287141 -0.963894 0.218985 20 6 0 -4.810636 -0.433410 -2.097502 21 6 0 -3.185550 2.525979 1.302944 22 6 0 2.407049 -1.309681 2.386693 23 6 0 -5.697942 -0.780519 -1.092145 24 6 0 3.945297 -0.575426 0.504096 25 6 0 -2.786467 3.642790 -0.416294 26 6 0 5.143789 -0.717356 1.213522 27 6 0 3.978004 -0.023386 -0.781866 28 6 0 6.346647 -0.308186 0.660819 29 6 0 5.176106 0.387201 -1.344905 30 6 0 6.366441 0.247980 -0.623227 31 6 0 7.610790 0.671980 -1.200507 32 1 0 -1.537710 -2.008207 1.047574 33 1 0 -0.294329 1.072316 1.085256 34 1 0 -1.710214 0.424353 1.946362 35 1 0 -0.148924 -2.172584 -1.672747 36 1 0 -1.807665 -2.710413 -1.333201 37 1 0 -0.435147 -3.531225 -0.567380 38 1 0 -0.997093 1.175213 -1.371438 39 1 0 -2.754326 0.001182 -2.537041 40 1 0 -5.985201 -1.234251 1.000765 41 1 0 -5.166145 -0.300258 -3.111876 42 1 0 -3.593497 2.113614 2.214418 43 1 0 3.090657 -1.315293 3.222508 44 1 0 -2.856916 4.391233 -1.192064 45 1 0 5.146231 -1.162911 2.202324 46 1 0 3.049899 0.079704 -1.331661 47 1 0 7.271343 -0.422542 1.214926 48 1 0 5.194718 0.816553 -2.340207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743275 4.676589 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066723 3.481427 6.087443 2.960044 0.000000 6 N 2.560455 5.323808 8.701387 3.096033 4.796477 7 N 5.960380 4.621179 6.403607 2.830844 1.353013 8 N 7.148890 4.674369 5.975332 4.776654 2.188781 9 N 9.351761 12.796461 15.735670 9.472023 11.021322 10 C 3.851076 2.894397 5.668721 1.404932 2.467397 11 C 2.836571 3.123274 6.368283 2.390935 3.829435 12 C 3.658200 2.931276 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855206 14 C 3.924389 4.149427 6.405589 2.812787 5.018131 15 C 1.746808 4.154140 7.832644 3.017670 4.305173 16 C 5.227566 1.353762 3.587325 3.733146 3.357720 17 C 6.243756 3.614426 3.609843 2.744777 3.626943 18 C 2.535818 6.239713 9.955893 4.363788 5.637282 19 C 6.533473 2.333978 2.342982 4.863179 4.387719 20 C 7.389969 4.108542 2.353320 4.132245 4.599197 21 C 5.931040 3.538590 5.813675 4.191225 1.341681 22 C 1.716823 5.997316 10.136335 5.113720 5.851169 23 C 7.488397 3.588989 1.339461 4.989019 4.894464 24 C 3.983694 7.611403 11.107696 5.144631 6.581707 25 C 7.093362 5.156884 6.301879 4.038380 2.088110 26 C 4.710919 8.714456 12.415246 6.526074 7.760995 27 C 4.967477 8.005175 11.027503 4.824548 6.581333 28 C 6.084588 9.979805 13.511967 7.437805 8.762332 29 C 6.286458 9.364396 12.243238 5.993447 7.732833 30 C 6.762838 10.273240 13.435579 7.210830 8.751232 31 C 8.194578 11.665086 14.695567 8.437726 9.987396 32 H 2.779035 2.381540 6.067896 3.302794 4.077925 33 H 3.339746 3.899864 7.421088 2.562091 2.075130 34 H 3.327040 2.309026 6.395691 3.350386 2.059502 35 H 4.385494 4.992481 6.959891 2.519685 5.193944 36 H 4.792730 3.970006 5.478175 3.099256 5.152522 37 H 3.834292 4.668220 7.096925 3.841209 5.928413 38 H 5.211157 4.581481 6.361579 0.972319 2.492377 39 H 6.448612 4.490774 4.494517 2.324289 3.866871 40 H 6.940283 2.571228 2.606956 5.834925 5.072625 41 H 8.342752 5.191403 2.596015 4.751949 5.410386 42 H 5.805426 3.106803 5.822000 4.844732 2.128836 43 H 2.454235 6.804455 11.093919 6.153114 6.665273 44 H 8.042146 6.160201 6.756801 4.640646 3.128827 45 H 4.446119 8.707978 12.661337 7.039738 8.055930 46 H 4.891284 7.368326 10.096529 3.867775 5.866029 47 H 6.788082 10.848343 14.510090 8.485791 9.698854 48 H 7.106961 9.826712 12.352718 6.131580 7.994546 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967692 2.255851 0.000000 9 N 7.609551 10.663818 12.730623 0.000000 10 C 3.197273 2.982266 4.422397 10.315726 0.000000 11 C 2.488973 4.473403 5.861998 10.038161 1.558814 12 C 3.532724 2.428374 3.602884 10.317845 1.548875 13 C 4.647931 3.362824 4.199096 11.764850 1.535959 14 C 3.030563 5.405565 6.924607 10.115400 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545180 16 C 5.505951 4.193960 4.366848 12.869794 2.575183 17 C 5.471199 3.661119 4.525553 12.154464 2.547077 18 C 1.378694 6.016324 7.784959 6.865582 4.404420 19 C 6.838838 5.091024 4.839899 14.169357 3.864693 20 C 6.810638 4.649402 4.983345 13.511660 3.841329 21 C 6.033568 2.199837 1.321850 12.262874 3.532246 22 C 2.313114 6.493645 7.967139 7.770314 4.786895 23 C 7.377821 5.257279 5.110493 14.437721 4.329266 24 C 2.456036 6.720768 8.646512 5.390158 5.504960 25 C 6.433109 1.322148 1.354853 11.768135 4.084451 26 C 3.735057 7.952284 9.793081 4.831895 6.808660 27 C 2.834900 6.440437 8.542250 4.834452 5.529396 28 C 4.871594 8.793487 10.714920 3.509022 7.898498 29 C 4.217820 7.448523 9.580815 3.511581 6.821626 30 C 5.066451 8.570400 10.619583 2.595381 7.905911 31 C 6.468036 9.698389 11.763403 1.159612 9.226407 32 H 3.327088 4.964035 5.975625 10.936278 2.141834 33 H 2.941003 2.716485 4.200885 9.325693 2.162367 34 H 3.963705 3.304068 3.917954 10.955830 2.197212 35 H 2.798404 5.327319 7.104892 9.326705 2.824712 36 H 4.063835 5.509698 6.830678 11.074534 2.769642 37 H 3.273951 6.411381 7.882705 10.188213 3.500171 38 H 3.758882 2.000151 4.091338 9.619175 1.934404 39 H 5.238668 3.566873 4.853724 11.448875 2.708103 40 H 7.575189 5.908124 5.357123 15.012312 4.726863 41 H 7.550847 5.240320 5.595392 13.920325 4.710303 42 H 6.355527 3.227543 2.150854 12.858437 3.921036 43 H 3.355244 7.340105 8.712082 7.736558 5.803124 44 H 7.158298 2.101010 2.148986 11.969051 4.924218 45 H 4.091361 8.411428 10.104164 5.634152 7.119305 46 H 2.461066 5.629314 7.798291 5.654204 4.722919 47 H 5.835867 9.773872 11.635160 3.488798 8.888248 48 H 4.850068 7.532954 9.720992 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892269 3.867348 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859429 4.490455 17 C 3.557833 3.644796 1.394750 3.618241 4.906227 18 C 3.671335 4.390762 5.883860 4.291000 2.217237 19 C 4.450758 4.387591 2.448620 4.880441 5.828771 20 C 4.735819 4.804303 2.438019 4.683214 6.161377 21 C 4.826918 2.529375 3.452448 6.031741 5.404831 22 C 3.915543 4.534746 6.174736 4.771415 2.436475 23 C 5.073291 5.078184 2.793414 5.202023 6.525057 24 C 4.936922 5.496847 7.012078 5.346374 3.584050 25 C 5.612068 3.472980 4.080611 6.529607 6.168959 26 C 6.158958 6.675955 8.318078 6.586651 4.723080 27 C 5.214414 5.678873 6.994704 5.425112 4.119270 28 C 7.350360 7.785760 9.413000 7.668712 5.971556 29 C 6.575381 6.946459 8.261459 6.692271 5.504190 30 C 7.531143 7.905128 9.390062 7.716537 6.299791 31 C 8.911608 9.227525 10.690914 9.029896 7.717183 32 H 1.093884 2.827331 2.628897 2.152376 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618881 34 H 2.743002 1.089171 2.866600 4.223856 3.054084 35 H 2.164646 4.179445 3.549315 1.090393 2.748820 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726858 38 H 3.222407 2.419337 2.720799 3.771885 3.750699 39 H 3.737917 3.885606 2.128408 3.606936 4.928006 40 H 5.167165 5.066202 3.424111 5.667731 6.473079 41 H 5.614696 5.714454 3.422377 5.379477 7.016629 42 H 4.981802 2.865564 3.745357 6.269509 5.555493 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468583 4.456012 4.879422 7.253673 7.021183 45 H 6.341025 6.897333 8.601452 6.865053 4.848798 46 H 4.564508 5.031215 6.130403 4.701214 3.713341 47 H 8.288519 8.712960 10.405916 8.628132 6.867543 48 H 7.040394 7.345933 8.495965 7.042666 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129551 2.423753 0.000000 21 C 3.491746 4.159094 6.818420 4.215550 4.791860 22 C 6.646797 7.273685 1.367406 8.001193 8.542297 23 C 2.365359 2.384782 8.629908 1.386162 1.385113 24 C 7.890911 7.762435 1.475678 9.245004 9.135362 25 C 4.666029 4.190031 7.299441 5.280008 4.851715 26 C 9.115339 9.127095 2.510762 10.481135 10.494479 27 C 8.058937 7.517312 2.482092 9.366385 8.896023 28 C 10.301874 10.113299 3.780892 11.660625 11.493867 29 C 9.375990 8.681285 3.761776 10.665400 10.048623 30 C 10.420915 9.916493 4.270238 11.746656 11.294461 31 C 11.767711 11.135091 5.705981 13.078519 12.502732 32 H 2.754506 3.835484 4.311137 3.979370 4.804533 33 H 4.136648 4.474071 3.596602 5.461204 5.726622 34 H 2.925427 4.168174 4.666860 4.207787 5.167321 35 H 4.583821 3.832191 4.100554 5.607214 4.993666 36 H 3.406240 2.990238 5.353785 4.191224 3.845352 37 H 4.579317 4.618846 4.323581 5.545394 5.575180 38 H 3.999827 2.888770 4.900290 5.050716 4.202137 39 H 3.348938 1.083057 6.579392 3.865514 2.147203 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838073 2.163536 8.897331 3.398483 1.083084 42 H 3.389153 4.640251 7.065915 4.039955 5.153777 43 H 7.562936 8.310614 2.211318 8.906859 9.566120 44 H 5.551187 4.730310 8.029458 6.047680 5.283373 45 H 9.255993 9.530184 2.741044 10.622075 10.870137 46 H 7.278567 6.543914 2.668203 8.543994 7.914406 47 H 11.243189 11.149540 4.656573 12.609539 12.527830 48 H 9.700016 8.750822 4.629251 10.935667 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793902 8.835905 0.000000 24 C 7.817023 2.539588 9.776610 0.000000 25 C 2.088616 7.704305 5.338458 7.997319 0.000000 26 C 8.938966 3.035939 11.084368 1.399933 9.195441 27 C 7.884301 3.763272 9.710482 1.399827 7.702763 28 C 9.965319 4.416114 12.180644 2.421252 10.009203 29 C 9.027889 4.946909 10.939487 2.420815 8.652384 30 C 10.006995 5.211785 12.117221 2.794780 9.764389 31 C 11.236794 6.623737 13.388198 4.230547 10.841755 32 H 4.831091 4.224016 4.836646 5.693118 5.969596 33 H 3.243407 3.829503 6.113355 4.585545 3.882363 34 H 2.647156 4.489167 5.156182 5.921527 4.135070 35 H 6.336586 4.874080 5.750351 4.904304 6.507986 36 H 6.022261 5.793400 4.349350 6.405497 6.493224 37 H 6.910321 4.662605 5.961440 5.391947 7.551028 38 H 3.710288 5.646807 5.099105 5.568624 3.194229 39 H 4.615847 7.252676 3.371002 7.380104 4.214252 40 H 4.697732 8.506254 2.160709 9.964714 6.002124 41 H 5.603660 9.413101 2.143075 9.806597 5.336353 42 H 1.080393 6.910513 4.872171 8.184715 3.148066 43 H 7.604661 1.079786 9.805187 2.944075 8.506706 44 H 3.132449 8.545014 5.901562 8.591552 1.080254 45 H 9.156165 2.749299 11.340010 2.161333 9.637407 46 H 7.197655 4.021170 8.793297 2.144979 6.899033 47 H 10.864995 5.081477 13.177749 3.404590 10.970293 48 H 9.296428 5.885198 11.079636 3.404221 8.682647 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726474 4.789523 6.796211 6.025008 6.925626 34 H 6.986981 6.324517 8.191595 7.632510 8.477396 35 H 6.201697 4.737538 7.149402 5.917426 7.029268 36 H 7.666863 6.402973 8.731530 7.639922 8.721936 37 H 6.497230 5.641529 7.608494 6.888016 7.781203 38 H 6.926346 5.151293 7.762799 6.223347 7.459304 39 H 8.772869 6.957407 9.651410 8.028820 9.322660 40 H 11.143019 10.193597 12.371242 11.519811 12.545813 41 H 11.188288 9.440396 12.115183 10.514607 11.810779 42 H 9.238851 8.418558 10.348201 9.620563 10.522984 43 H 2.934093 4.300165 4.263564 5.301777 5.288124 44 H 9.792641 8.146978 10.498728 8.976920 10.127213 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238682 3.322204 0.000000 34 H 9.840996 2.599024 1.779351 0.000000 35 H 8.278147 3.058740 4.261114 4.720132 0.000000 36 H 10.008271 2.496809 4.737949 4.537817 1.776506 37 H 9.099719 2.478569 4.893222 4.857086 1.774729 38 H 8.624274 4.034606 2.557305 3.475647 3.466687 39 H 10.472436 4.285705 4.507766 4.622786 3.501482 40 H 13.904326 4.514574 6.141125 4.681948 6.487701 41 H 12.955642 5.777859 6.575293 6.168816 5.545196 42 H 11.801528 4.751547 3.639207 2.544055 6.733991 43 H 6.629020 5.160645 4.661185 5.263390 5.932399 44 H 11.108815 6.907179 4.771609 5.186596 7.116739 45 H 4.584772 6.835425 5.986966 7.042425 6.638846 46 H 4.601056 5.573715 4.243893 5.789896 3.927036 47 H 2.673484 8.952193 7.713028 9.050999 8.152403 48 H 2.675298 8.048722 6.475249 8.136742 6.159136 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807582 0.000000 39 H 3.114184 4.662193 2.413472 0.000000 40 H 5.007820 6.207919 6.026117 4.947820 0.000000 41 H 4.500213 6.268648 4.752593 2.497634 4.296163 42 H 6.248682 7.041149 4.525514 5.267157 4.289685 43 H 6.833330 5.630711 6.634505 8.310796 9.344191 44 H 7.180127 8.307860 3.719396 4.592608 6.800054 45 H 7.953073 6.665730 7.481913 9.286306 11.196321 46 H 5.601847 5.076267 4.192835 5.928586 9.423361 47 H 9.703386 8.498854 8.809604 10.713115 13.283098 48 H 7.904867 7.330857 6.277394 7.993176 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055527 0.000000 43 H 10.456075 7.579682 0.000000 44 H 5.570306 4.163438 9.350214 0.000000 45 H 11.633142 9.333735 2.299865 10.316043 0.000000 46 H 8.415279 7.800397 4.763206 7.314318 4.292755 47 H 13.169179 11.201599 4.722872 11.469423 2.457479 48 H 10.449413 9.982971 6.317882 8.883996 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413504370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991794665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 0.000003 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2765 2514. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 592. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000281 -0.000001855 -0.000001151 2 9 0.000000151 -0.000001317 -0.000000418 3 9 -0.000000058 0.000000962 -0.000000274 4 8 -0.000000094 0.000000906 0.000000236 5 7 -0.000000138 -0.000000548 0.000001730 6 7 -0.000000183 -0.000000125 -0.000000872 7 7 0.000000042 0.000000132 0.000001897 8 7 0.000000175 -0.000000636 0.000002804 9 7 -0.000000108 0.000001113 0.000000358 10 6 0.000000070 0.000000101 -0.000000074 11 6 0.000000108 -0.000000309 -0.000001084 12 6 0.000000068 -0.000000837 0.000000770 13 6 0.000000022 0.000000232 0.000000297 14 6 -0.000000073 0.000000712 -0.000001566 15 6 -0.000000050 -0.000000691 -0.000001007 16 6 -0.000000030 -0.000000410 -0.000000472 17 6 -0.000000129 0.000001252 -0.000000068 18 6 0.000000264 -0.000000942 -0.000000592 19 6 -0.000000035 -0.000000213 -0.000000460 20 6 -0.000000134 0.000001502 -0.000000050 21 6 -0.000000022 -0.000000627 0.000001998 22 6 -0.000000040 -0.000001566 -0.000000952 23 6 -0.000000059 0.000000647 0.000000067 24 6 0.000000024 -0.000000384 -0.000000574 25 6 -0.000000140 0.000000475 0.000002911 26 6 0.000000040 -0.000000832 -0.000000685 27 6 0.000000012 0.000000531 -0.000000080 28 6 0.000000148 -0.000000379 -0.000000656 29 6 0.000000009 0.000000994 0.000000013 30 6 -0.000000210 0.000000289 0.000000101 31 6 0.000000086 0.000000982 0.000000090 32 1 -0.000000001 -0.000000740 -0.000001282 33 1 0.000000073 -0.000000745 0.000000831 34 1 0.000000122 -0.000001363 0.000000467 35 1 -0.000000079 0.000001166 -0.000001466 36 1 -0.000000108 0.000000904 -0.000001781 37 1 0.000000002 0.000000366 -0.000002411 38 1 -0.000000033 0.000000973 0.000000929 39 1 -0.000000130 0.000001832 0.000000152 40 1 0.000000110 -0.000000752 -0.000000544 41 1 -0.000000144 0.000002202 0.000000122 42 1 0.000000174 -0.000001661 0.000001688 43 1 0.000000151 -0.000002277 -0.000001007 44 1 -0.000000065 0.000000781 0.000003307 45 1 0.000000119 -0.000001553 -0.000000990 46 1 -0.000000130 0.000000945 -0.000000059 47 1 0.000000045 -0.000000852 -0.000000616 48 1 -0.000000105 0.000001614 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000066 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -4.55D-11 DEPred=-1.38D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.94881796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92482 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 0.00000 0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 0.00000 0.00000 0.00001 0.00001 1.36991 D8 3.03581 0.00000 0.00000 0.00001 0.00001 3.03582 D9 0.01144 0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 0.00000 0.00000 0.00001 0.00001 -1.03236 D11 1.05129 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0.02598 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.820535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716842 2.594896 2 9 0 -3.549007 -0.961919 1.776654 3 9 0 -6.994112 -0.947370 -1.385866 4 8 0 -0.814753 0.224937 -1.275975 5 7 0 -2.101913 2.015406 0.698687 6 7 0 1.550930 -1.060914 0.252290 7 7 0 -1.836215 2.723538 -0.423185 8 7 0 -3.642101 3.569139 0.631612 9 7 0 8.616262 1.014720 -1.665550 10 6 0 -1.510497 -0.227555 -0.142386 11 6 0 -0.881035 -1.589880 0.279215 12 6 0 -1.350839 0.812439 0.994247 13 6 0 -2.997674 -0.432034 -0.467446 14 6 0 -0.814491 -2.562917 -0.902295 15 6 0 0.484314 -1.420825 0.894331 16 6 0 -3.942817 -0.785202 0.493550 17 6 0 -3.470379 -0.263522 -1.768784 18 6 0 2.651576 -0.990960 1.079625 19 6 0 -5.287138 -0.963932 0.218979 20 6 0 -4.810644 -0.433400 -2.097498 21 6 0 -3.185552 2.525993 1.302952 22 6 0 2.407045 -1.309653 2.386697 23 6 0 -5.697944 -0.780538 -1.092145 24 6 0 3.945300 -0.575422 0.504097 25 6 0 -2.786471 3.642799 -0.416290 26 6 0 5.143791 -0.717352 1.213526 27 6 0 3.978013 -0.023390 -0.781868 28 6 0 6.346652 -0.308193 0.660821 29 6 0 5.176118 0.387185 -1.344909 30 6 0 6.366451 0.247962 -0.623228 31 6 0 7.610803 0.671951 -1.200511 32 1 0 -1.537706 -2.008206 1.047569 33 1 0 -0.294342 1.072320 1.085264 34 1 0 -1.710231 0.424353 1.946360 35 1 0 -0.148922 -2.172570 -1.672753 36 1 0 -1.807659 -2.710409 -1.333204 37 1 0 -0.435134 -3.531214 -0.567388 38 1 0 -0.997099 1.175222 -1.371434 39 1 0 -2.754340 0.001218 -2.537036 40 1 0 -5.985193 -1.234311 1.000757 41 1 0 -5.166157 -0.300232 -3.111869 42 1 0 -3.593496 2.113632 2.214429 43 1 0 3.090650 -1.315257 3.222514 44 1 0 -2.856920 4.391241 -1.192061 45 1 0 5.146229 -1.162900 2.202331 46 1 0 3.049909 0.079700 -1.331666 47 1 0 7.271346 -0.422550 1.214930 48 1 0 5.194733 0.816530 -2.340214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443004 0.000000 3 F 8.743269 4.676590 0.000000 4 O 4.605395 4.266534 6.290537 0.000000 5 N 5.066711 3.481458 6.087447 2.960042 0.000000 6 N 2.560455 5.323800 8.701391 3.096040 4.796486 7 N 5.960366 4.621205 6.403610 2.830837 1.353013 8 N 7.148877 4.674427 5.975370 4.776658 2.188781 9 N 9.351762 12.796470 15.735686 9.472042 11.021355 10 C 3.851070 2.894396 5.668722 1.404931 2.467398 11 C 2.836571 3.123257 6.368283 2.390935 3.829437 12 C 3.658188 2.931288 6.372472 2.405505 1.448654 13 C 5.009055 2.370808 4.132867 2.418775 2.855209 14 C 3.924396 4.149403 6.405587 2.812786 5.018131 15 C 1.746809 4.154126 7.832644 3.017670 4.305174 16 C 5.227553 1.353762 3.587325 3.733146 3.357739 17 C 6.243756 3.614426 3.609843 2.744778 3.626931 18 C 2.535818 6.239706 9.955895 4.363794 5.637288 19 C 6.533461 2.333978 2.342982 4.863181 4.387736 20 C 7.389969 4.108542 2.353320 4.132246 4.599188 21 C 5.931028 3.538647 5.813702 4.191230 1.341681 22 C 1.716823 5.997302 10.136333 5.113718 5.851162 23 C 7.488391 3.588988 1.339461 4.989021 4.894468 24 C 3.983694 7.611401 11.107702 5.144642 6.581720 25 C 7.093348 5.156927 6.301903 4.038379 2.088110 26 C 4.710919 8.714452 12.415250 6.526084 7.761009 27 C 4.967477 8.005179 11.027514 4.824563 6.581355 28 C 6.084588 9.979805 13.511974 7.437817 8.762351 29 C 6.286458 9.364403 12.243251 5.993464 7.732860 30 C 6.762838 10.273245 13.435590 7.210846 8.751258 31 C 8.194579 11.665093 14.695581 8.437743 9.987426 32 H 2.779035 2.381515 6.067895 3.302794 4.077928 33 H 3.339728 3.899871 7.421088 2.562096 2.075130 34 H 3.327034 2.309036 6.395682 3.350387 2.059503 35 H 4.385502 4.992460 6.959888 2.519683 5.193943 36 H 4.792735 3.969979 5.478173 3.099258 5.152523 37 H 3.834303 4.668192 7.096925 3.841208 5.928414 38 H 5.211147 4.581492 6.361586 0.972319 2.492374 39 H 6.448618 4.490774 4.494517 2.324290 3.866849 40 H 6.940268 2.571228 2.606957 5.834926 5.072649 41 H 8.342755 5.191402 2.596015 4.751950 5.410370 42 H 5.805415 3.106869 5.822031 4.844739 2.128835 43 H 2.454234 6.804440 11.093914 6.153111 6.665263 44 H 8.042131 6.160242 6.756826 4.640644 3.128827 45 H 4.446119 8.707969 12.661339 7.039745 8.055938 46 H 4.891285 7.368332 10.096542 3.867791 5.866052 47 H 6.788082 10.848341 14.510096 8.485803 9.698873 48 H 7.106962 9.826723 12.352735 6.131599 7.994578 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967700 2.255850 0.000000 9 N 7.609552 10.663855 12.730651 0.000000 10 C 3.197279 2.982262 4.422408 10.315742 0.000000 11 C 2.488973 4.473400 5.862009 10.038163 1.558814 12 C 3.532735 2.428375 3.602885 10.317875 1.548875 13 C 4.647936 3.362823 4.199119 11.764865 1.535959 14 C 3.030561 5.405559 6.924619 10.115392 2.552607 15 C 1.295926 4.929142 6.480436 8.866423 2.545181 16 C 5.505950 4.193975 4.366895 12.869806 2.575182 17 C 5.471209 3.661100 4.525558 12.154483 2.547077 18 C 1.378694 6.016328 7.784959 6.865582 4.404424 19 C 6.838837 5.091039 4.839953 14.169370 3.864693 20 C 6.810647 4.649389 4.983358 13.511678 3.841329 21 C 6.033578 2.199837 1.321850 12.262902 3.532257 22 C 2.313115 6.493637 7.967126 7.770315 4.786892 23 C 7.377825 5.257281 5.110530 14.437737 4.329266 24 C 2.456037 6.720781 8.646519 5.390158 5.504968 25 C 6.433115 1.322148 1.354853 11.768168 4.084455 26 C 3.735058 7.952297 9.793085 4.831895 6.808667 27 C 2.834901 6.440458 8.542266 4.834452 5.529409 28 C 4.871594 8.793507 10.714930 3.509022 7.898508 29 C 4.217821 7.448551 9.580837 3.511582 6.821641 30 C 5.066451 8.570427 10.619602 2.595381 7.905924 31 C 6.468037 9.698422 11.763427 1.159612 9.226422 32 H 3.327087 4.964033 5.975640 10.936278 2.141834 33 H 2.941014 2.716488 4.200880 9.325726 2.162368 34 H 3.963719 3.304068 3.917954 10.955861 2.197212 35 H 2.798404 5.327311 7.104900 9.326699 2.824711 36 H 4.063834 5.509694 6.830696 11.074528 2.769642 37 H 3.273944 6.411376 7.882718 10.188192 3.500171 38 H 3.758888 2.000143 4.091340 9.619198 1.934404 39 H 5.238685 3.566840 4.853711 11.448898 2.708105 40 H 7.575185 5.908146 5.357190 15.012322 4.726863 41 H 7.550859 5.240298 5.595393 13.920346 4.710304 42 H 6.355537 3.227542 2.150854 12.858462 3.921048 43 H 3.355244 7.340094 8.712063 7.736560 5.803120 44 H 7.158302 2.101010 2.148986 11.969085 4.924221 45 H 4.091361 8.411436 10.104162 5.634151 7.119310 46 H 2.461067 5.629335 7.798310 5.654205 4.722933 47 H 5.835867 9.773892 11.635169 3.488797 8.888257 48 H 4.850069 7.532988 9.721020 3.493038 7.133069 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529293 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173004 3.085694 1.393390 3.859414 4.490449 17 C 3.557841 3.644789 1.394751 3.618254 4.906234 18 C 3.671335 4.390770 5.883864 4.291000 2.217238 19 C 4.450751 4.387594 2.448620 4.880428 5.828765 20 C 4.735825 4.804296 2.438019 4.683224 6.161382 21 C 4.826930 2.529376 3.452468 6.031754 5.404836 22 C 3.915543 4.534741 6.174733 4.771419 2.436475 23 C 5.073291 5.078182 2.793414 5.202022 6.525057 24 C 4.936923 5.496862 7.012086 5.346372 3.584050 25 C 5.612072 3.472981 4.080624 6.529611 6.168958 26 C 6.158959 6.675969 8.318084 6.586648 4.723080 27 C 5.214416 5.678895 6.994716 5.425107 4.119272 28 C 7.350361 7.785778 9.413009 7.668708 5.971556 29 C 6.575383 6.946484 8.261472 6.692264 5.504191 30 C 7.531144 7.905151 9.390074 7.716531 6.299792 31 C 8.911609 9.227552 10.690928 9.029888 7.717183 32 H 1.093884 2.827331 2.628896 2.152375 2.111176 33 H 2.842751 1.091791 3.461501 4.175631 2.618880 34 H 2.743005 1.089171 2.866595 4.223857 3.054091 35 H 2.164646 4.179446 3.549312 1.090393 2.748823 36 H 2.171201 4.246901 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726858 38 H 3.222407 2.419337 2.720803 3.771885 3.750698 39 H 3.737932 3.885596 2.128409 3.606962 4.928018 40 H 5.167154 5.066208 3.424111 5.667712 6.473069 41 H 5.614705 5.714445 3.422377 5.379494 7.016636 42 H 4.981817 2.865564 3.745380 6.269525 5.555499 43 H 4.951031 5.405468 7.173812 5.815568 3.496365 44 H 6.468585 4.456013 4.879433 7.253674 7.021181 45 H 6.341025 6.897342 8.601455 6.865052 4.848798 46 H 4.564511 5.031238 6.130416 4.701210 3.713343 47 H 8.288519 8.712977 10.405924 8.628127 6.867543 48 H 7.040396 7.345962 8.495982 7.042659 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791240 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129559 2.423753 0.000000 21 C 3.491790 4.159097 6.818424 4.215595 4.791868 22 C 6.646789 7.273688 1.367406 8.001186 8.542299 23 C 2.365358 2.384783 8.629910 1.386161 1.385113 24 C 7.890913 7.762447 1.475678 9.245006 9.135373 25 C 4.666063 4.190026 7.299441 5.280045 4.851716 26 C 9.115340 9.127106 2.510762 10.481135 10.494489 27 C 8.058945 7.517327 2.482092 9.366393 8.896038 28 C 10.301878 10.113312 3.780893 11.660629 11.493879 29 C 9.376001 8.681302 3.761776 10.665410 10.048640 30 C 10.420923 9.916509 4.270238 11.746665 11.294476 31 C 11.767722 11.135109 5.705981 13.078530 12.502750 32 H 2.754494 3.835492 4.311137 3.979360 4.804538 33 H 4.136651 4.474067 3.596609 5.461207 5.726618 34 H 2.925427 4.168164 4.666873 4.207784 5.167310 35 H 4.583808 3.832201 4.100558 5.607202 4.993674 36 H 3.406223 2.990255 5.353786 4.191209 3.845366 37 H 4.579302 4.618861 4.323578 5.545381 5.575193 38 H 3.999835 2.888769 4.900293 5.050726 4.202138 39 H 3.348938 1.083057 6.579406 3.865515 2.147202 40 H 2.151803 3.864852 8.640556 1.082387 3.408843 41 H 3.838072 2.163536 8.897341 3.398482 1.083084 42 H 3.389202 4.640259 7.065918 4.040005 5.153789 43 H 7.562927 8.310615 2.211318 8.906850 9.566120 44 H 5.551218 4.730303 8.029457 6.047717 5.283373 45 H 9.255990 9.530193 2.741045 10.622072 10.870144 46 H 7.278577 6.543931 2.668203 8.544005 7.914422 47 H 11.243192 11.149552 4.656573 12.609542 12.527841 48 H 9.700030 8.750841 4.629251 10.935682 10.086070 21 22 23 24 25 21 C 0.000000 22 C 6.867593 0.000000 23 C 4.793929 8.835902 0.000000 24 C 7.817033 2.539588 9.776616 0.000000 25 C 2.088616 7.704293 5.338480 7.997327 0.000000 26 C 8.938973 3.035940 11.084373 1.399933 9.195448 27 C 7.884319 3.763272 9.710493 1.399827 7.702780 28 C 9.965332 4.416115 12.180652 2.421252 10.009218 29 C 9.027911 4.946909 10.939501 2.420815 8.652408 30 C 10.007015 5.211786 12.117232 2.794780 9.764411 31 C 11.236818 6.623738 13.388212 4.230548 10.841782 32 H 4.831106 4.224015 4.836644 5.693118 5.969603 33 H 3.243400 3.829493 6.113355 4.585562 3.882362 34 H 2.647157 4.489169 5.156174 5.921546 4.135070 35 H 6.336595 4.874087 5.750348 4.904305 6.507986 36 H 6.022277 5.793403 4.349348 6.405496 6.493232 37 H 6.910335 4.662611 5.961439 5.391938 7.551032 38 H 3.710290 5.646800 5.099112 5.568634 3.194227 39 H 4.615837 7.252684 3.371002 7.380121 4.214227 40 H 4.697787 8.506242 2.160709 9.964713 6.002171 41 H 5.603659 9.413106 2.143075 9.806610 5.336342 42 H 1.080393 6.910503 4.872202 8.184723 3.148067 43 H 7.604645 1.079786 9.805182 2.944075 8.506690 44 H 3.132450 8.545000 5.901585 8.591559 1.080254 45 H 9.156167 2.749301 11.340012 2.161333 9.637409 46 H 7.197676 4.021169 8.793311 2.144979 6.899052 47 H 10.865007 5.081478 13.177756 3.404591 10.970307 48 H 9.296456 5.885198 11.079653 3.404221 8.682678 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140805 8.074820 7.519128 8.387941 33 H 5.726489 4.789549 6.796232 6.025038 6.925654 34 H 6.986999 6.324541 8.191617 7.632538 8.477423 35 H 6.201699 4.737535 7.149402 5.917421 7.029265 36 H 7.666861 6.402971 8.731527 7.639919 8.721932 37 H 6.497221 5.641515 7.608481 6.888000 7.781186 38 H 6.926354 5.151310 7.762813 6.223368 7.459322 39 H 8.772886 6.957427 9.651429 8.028841 9.322680 40 H 11.143015 10.193603 12.371242 11.519820 12.545819 41 H 11.188300 9.440413 12.115198 10.514625 11.810796 42 H 9.238856 8.418575 10.348211 9.620583 10.523002 43 H 2.934095 4.300164 4.263566 5.301777 5.288125 44 H 9.792648 8.146995 10.498742 8.976943 10.127235 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238713 3.322201 0.000000 34 H 9.841025 2.599026 1.779351 0.000000 35 H 8.278142 3.058739 4.261117 4.720135 0.000000 36 H 10.008266 2.496807 4.737949 4.537815 1.776506 37 H 9.099700 2.478569 4.893221 4.857089 1.774729 38 H 8.624296 4.034606 2.557308 3.475647 3.466685 39 H 10.472458 4.285718 4.507761 4.622776 3.501506 40 H 13.904334 4.514559 6.141129 4.681947 6.487684 41 H 12.955661 5.777868 6.575287 6.168803 5.545210 42 H 11.801550 4.751566 3.639197 2.544054 6.734003 43 H 6.629022 5.160644 4.661173 5.263390 5.932407 44 H 11.108844 6.907184 4.771609 5.186597 7.116736 45 H 4.584772 6.835423 5.986975 7.042439 6.638850 46 H 4.601056 5.573717 4.243921 5.789920 3.927032 47 H 2.673484 8.952191 7.713047 9.051020 8.152402 48 H 2.675298 8.048723 6.475282 8.136772 6.159129 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807581 0.000000 39 H 3.114216 4.662221 2.413464 0.000000 40 H 5.007797 6.207897 6.026128 4.947820 0.000000 41 H 4.500235 6.268669 4.752591 2.497632 4.296163 42 H 6.248703 7.041168 4.525517 5.267153 4.289747 43 H 6.833334 5.630718 6.634496 8.310802 9.344179 44 H 7.180133 8.307861 3.719393 4.592580 6.800102 45 H 7.953072 6.665724 7.481918 9.286322 11.196313 46 H 5.601846 5.076254 4.192854 5.928607 9.423369 47 H 9.703382 8.498841 8.809617 10.713133 13.283097 48 H 7.904863 7.330839 6.277418 7.993199 11.847311 41 42 43 44 45 41 H 0.000000 42 H 6.055530 0.000000 43 H 10.456077 7.579665 0.000000 44 H 5.570293 4.163439 9.350197 0.000000 45 H 11.633152 9.333735 2.299868 10.316045 0.000000 46 H 8.415297 7.800416 4.763205 7.314335 4.292756 47 H 13.169193 11.201608 4.722875 11.469436 2.457479 48 H 10.449433 9.982996 6.317882 8.884026 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6399634996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5977926195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2519 2060. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000054 -0.000001894 -0.000001230 2 9 0.000000006 -0.000001180 -0.000000448 3 9 -0.000000133 0.000000928 -0.000000223 4 8 -0.000000001 0.000000885 0.000000315 5 7 0.000000166 -0.000000421 0.000001477 6 7 0.000000203 -0.000000249 -0.000000572 7 7 -0.000000028 0.000000526 0.000002468 8 7 -0.000000241 -0.000000352 0.000002734 9 7 -0.000000091 0.000001310 0.000000341 10 6 -0.000000157 0.000000047 0.000000096 11 6 -0.000000078 -0.000000071 -0.000000946 12 6 0.000000056 -0.000000590 0.000000654 13 6 -0.000000105 0.000000410 -0.000000547 14 6 0.000000007 0.000000534 -0.000001857 15 6 0.000000245 -0.000000560 -0.000000912 16 6 0.000000147 -0.000000297 -0.000000072 17 6 0.000000041 0.000001122 0.000000261 18 6 -0.000000255 -0.000000565 -0.000001080 19 6 0.000000053 -0.000000084 -0.000000180 20 6 -0.000000082 0.000001346 0.000000038 21 6 0.000000247 -0.000001422 0.000001993 22 6 0.000000313 -0.000001887 -0.000000973 23 6 -0.000000014 0.000000860 -0.000000475 24 6 0.000000061 -0.000000342 -0.000000529 25 6 0.000000107 0.000000016 0.000002554 26 6 0.000000122 -0.000000887 -0.000000744 27 6 -0.000000099 0.000000560 -0.000000232 28 6 -0.000000093 -0.000000528 -0.000000361 29 6 -0.000000075 0.000000902 0.000000207 30 6 0.000000146 0.000000613 -0.000000254 31 6 -0.000000270 0.000000651 0.000000257 32 1 0.000000135 -0.000000803 -0.000001248 33 1 0.000000016 -0.000000836 0.000000849 34 1 0.000000081 -0.000001420 0.000000420 35 1 -0.000000087 0.000001153 -0.000001434 36 1 -0.000000005 0.000000942 -0.000001724 37 1 -0.000000041 0.000000391 -0.000002399 38 1 -0.000000108 0.000000919 0.000000964 39 1 -0.000000138 0.000001628 0.000000269 40 1 -0.000000017 -0.000000678 -0.000000432 41 1 -0.000000165 0.000002091 0.000000109 42 1 0.000000008 -0.000001504 0.000001791 43 1 0.000000219 -0.000002310 -0.000001009 44 1 -0.000000092 0.000000881 0.000003329 45 1 0.000000110 -0.000001590 -0.000001031 46 1 0.000000007 0.000000913 0.000000012 47 1 0.000000076 -0.000000854 -0.000000586 48 1 -0.000000142 0.000001697 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000136 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 4.77D-11 DEPred=-1.82D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.33854819D-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= 2.86041106D-03 Quartic linear search produced a step of -0.84256. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 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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=-6.387362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716868 2.594892 2 9 0 -3.549010 -0.961876 1.776662 3 9 0 -6.994112 -0.947348 -1.385860 4 8 0 -0.814748 0.224930 -1.275978 5 7 0 -2.101901 2.015404 0.698688 6 7 0 1.550928 -1.060918 0.252290 7 7 0 -1.836204 2.723539 -0.423182 8 7 0 -3.642107 3.569118 0.631603 9 7 0 8.616250 1.014754 -1.665542 10 6 0 -1.510493 -0.227557 -0.142388 11 6 0 -0.881037 -1.589885 0.279215 12 6 0 -1.350824 0.812437 0.994244 13 6 0 -2.997671 -0.432029 -0.467445 14 6 0 -0.814497 -2.562924 -0.902293 15 6 0 0.484313 -1.420835 0.894331 16 6 0 -3.942818 -0.785175 0.493555 17 6 0 -3.470373 -0.263534 -1.768786 18 6 0 2.651575 -0.990971 1.079623 19 6 0 -5.287139 -0.963898 0.218986 20 6 0 -4.810639 -0.433407 -2.097499 21 6 0 -3.185551 2.525977 1.302946 22 6 0 2.407048 -1.309678 2.386693 23 6 0 -5.697943 -0.780521 -1.092142 24 6 0 3.945297 -0.575425 0.504097 25 6 0 -2.786472 3.642789 -0.416293 26 6 0 5.143789 -0.717353 1.213525 27 6 0 3.978007 -0.023388 -0.781866 28 6 0 6.346647 -0.308185 0.660822 29 6 0 5.176110 0.387196 -1.344905 30 6 0 6.366444 0.247977 -0.623225 31 6 0 7.610793 0.671975 -1.200505 32 1 0 -1.537710 -2.008206 1.047571 33 1 0 -0.294327 1.072318 1.085250 34 1 0 -1.710208 0.424353 1.946361 35 1 0 -0.148923 -2.172584 -1.672749 36 1 0 -1.807665 -2.710410 -1.333205 37 1 0 -0.435149 -3.531224 -0.567383 38 1 0 -0.997095 1.175214 -1.371441 39 1 0 -2.754330 0.001188 -2.537042 40 1 0 -5.985198 -1.234258 1.000768 41 1 0 -5.166150 -0.300252 -3.111872 42 1 0 -3.593496 2.113611 2.214420 43 1 0 3.090654 -1.315290 3.222509 44 1 0 -2.856924 4.391232 -1.192063 45 1 0 5.146229 -1.162905 2.202328 46 1 0 3.049903 0.079700 -1.331664 47 1 0 7.271343 -0.422539 1.214931 48 1 0 5.194723 0.816545 -2.340209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443018 0.000000 3 F 8.743271 4.676589 0.000000 4 O 4.605402 4.266534 6.290536 0.000000 5 N 5.066721 3.481429 6.087444 2.960045 0.000000 6 N 2.560455 5.323804 8.701387 3.096035 4.796477 7 N 5.960379 4.621180 6.403606 2.830844 1.353013 8 N 7.148888 4.674370 5.975329 4.776653 2.188782 9 N 9.351761 12.796460 15.735675 9.472028 11.021327 10 C 3.851076 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123271 6.368282 2.390936 3.829435 12 C 3.658198 2.931278 6.372475 2.405504 1.448654 13 C 5.009059 2.370808 4.132866 2.418775 2.855206 14 C 3.924390 4.149424 6.405589 2.812788 5.018131 15 C 1.746808 4.154135 7.832643 3.017672 4.305173 16 C 5.227561 1.353762 3.587325 3.733146 3.357722 17 C 6.243755 3.614426 3.609843 2.744777 3.626942 18 C 2.535818 6.239709 9.955892 4.363791 5.637281 19 C 6.533468 2.333978 2.342982 4.863179 4.387721 20 C 7.389968 4.108542 2.353320 4.132245 4.599197 21 C 5.931036 3.538592 5.813674 4.191225 1.341681 22 C 1.716823 5.997310 10.136333 5.113722 5.851166 23 C 7.488394 3.588989 1.339461 4.989019 4.894465 24 C 3.983695 7.611400 11.107697 5.144635 6.581707 25 C 7.093361 5.156885 6.301877 4.038380 2.088110 26 C 4.710919 8.714451 12.415246 6.526078 7.760994 27 C 4.967477 8.005174 11.027506 4.824553 6.581337 28 C 6.084588 9.979802 13.511969 7.437809 8.762332 29 C 6.286458 9.364395 12.243242 5.993452 7.732837 30 C 6.762838 10.273238 13.435582 7.210835 8.751235 31 C 8.194579 11.665085 14.695571 8.437731 9.987400 32 H 2.779035 2.381534 6.067893 3.302794 4.077924 33 H 3.339748 3.899867 7.421089 2.562089 2.075130 34 H 3.327034 2.309031 6.395694 3.350386 2.059503 35 H 4.385494 4.992479 6.959894 2.519687 5.193946 36 H 4.792731 3.970003 5.478175 3.099255 5.152522 37 H 3.834293 4.668214 7.096923 3.841210 5.928413 38 H 5.211159 4.581482 6.361579 0.972319 2.492378 39 H 6.448613 4.490774 4.494517 2.324289 3.866869 40 H 6.940277 2.571228 2.606956 5.834925 5.072628 41 H 8.342752 5.191402 2.596015 4.751949 5.410385 42 H 5.805420 3.106804 5.821999 4.844732 2.128836 43 H 2.454235 6.804448 11.093915 6.153116 6.665269 44 H 8.042145 6.160201 6.756797 4.640646 3.128827 45 H 4.446119 8.707973 12.661337 7.039741 8.055927 46 H 4.891285 7.368325 10.096534 3.867780 5.866034 47 H 6.788082 10.848339 14.510091 8.485795 9.698854 48 H 7.106962 9.826712 12.352724 6.131585 7.994553 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967692 2.255851 0.000000 9 N 7.609551 10.663827 12.730632 0.000000 10 C 3.197273 2.982265 4.422396 10.315729 0.000000 11 C 2.488973 4.473403 5.861996 10.038162 1.558814 12 C 3.532722 2.428374 3.602884 10.317847 1.548875 13 C 4.647932 3.362823 4.199094 11.764853 1.535959 14 C 3.030564 5.405565 6.924606 10.115400 2.552608 15 C 1.295926 4.929145 6.480432 8.866422 2.545180 16 C 5.505950 4.193960 4.366847 12.869795 2.575183 17 C 5.471201 3.661116 4.525548 12.154470 2.547077 18 C 1.378694 6.016326 7.784958 6.865582 4.404420 19 C 6.838837 5.091024 4.839898 14.169360 3.864693 20 C 6.810640 4.649400 4.983340 13.511666 3.841329 21 C 6.033567 2.199837 1.321850 12.262880 3.532246 22 C 2.313115 6.493645 7.967137 7.770314 4.786894 23 C 7.377821 5.257278 5.110491 14.437725 4.329266 24 C 2.456036 6.720772 8.646514 5.390158 5.504961 25 C 6.433110 1.322148 1.354853 11.768146 4.084450 26 C 3.735058 7.952286 9.793081 4.831895 6.808661 27 C 2.834900 6.440444 8.542256 4.834452 5.529398 28 C 4.871594 8.793491 10.714922 3.509022 7.898499 29 C 4.217821 7.448531 9.580823 3.511581 6.821629 30 C 5.066451 8.570406 10.619589 2.595381 7.905913 31 C 6.468037 9.698397 11.763411 1.159612 9.226409 32 H 3.327088 4.964033 5.975622 10.936278 2.141833 33 H 2.941001 2.716484 4.200886 9.325693 2.162367 34 H 3.963699 3.304068 3.917955 10.955827 2.197213 35 H 2.798404 5.327322 7.104894 9.326705 2.824713 36 H 4.063836 5.509698 6.830676 11.074534 2.769642 37 H 3.273954 6.411382 7.882703 10.188213 3.500171 38 H 3.758885 2.000152 4.091338 9.619182 1.934404 39 H 5.238673 3.566869 4.853718 11.448883 2.708103 40 H 7.575187 5.908125 5.357124 15.012313 4.726863 41 H 7.550850 5.240316 5.595386 13.920333 4.710303 42 H 6.355524 3.227542 2.150854 12.858440 3.921034 43 H 3.355244 7.340105 8.712078 7.736559 5.803123 44 H 7.158300 2.101010 2.148986 11.969065 4.924217 45 H 4.091362 8.411428 10.104161 5.634151 7.119306 46 H 2.461066 5.629322 7.798298 5.654204 4.722922 47 H 5.835868 9.773875 11.635162 3.488797 8.888248 48 H 4.850068 7.532964 9.721003 3.493038 7.133056 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859427 4.490453 17 C 3.557834 3.644796 1.394750 3.618243 4.906229 18 C 3.671335 4.390760 5.883860 4.291001 2.217238 19 C 4.450755 4.387593 2.448620 4.880439 5.828768 20 C 4.735820 4.804303 2.438019 4.683216 6.161378 21 C 4.826917 2.529375 3.452446 6.031740 5.404830 22 C 3.915544 4.534742 6.174735 4.771416 2.436475 23 C 5.073290 5.078185 2.793414 5.202023 6.525056 24 C 4.936923 5.496845 7.012080 5.346375 3.584050 25 C 5.612067 3.472980 4.080609 6.529607 6.168959 26 C 6.158959 6.675952 8.318079 6.586653 4.723081 27 C 5.214414 5.678874 6.994707 5.425112 4.119271 28 C 7.350361 7.785758 9.413002 7.668714 5.971556 29 C 6.575382 6.946460 8.261462 6.692271 5.504190 30 C 7.531143 7.905128 9.390065 7.716538 6.299791 31 C 8.911608 9.227526 10.690917 9.029896 7.717183 32 H 1.093884 2.827331 2.628895 2.152375 2.111176 33 H 2.842754 1.091791 3.461501 4.175631 2.618882 34 H 2.743001 1.089171 2.866603 4.223856 3.054080 35 H 2.164646 4.179446 3.549317 1.090393 2.748820 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726859 38 H 3.222408 2.419338 2.720798 3.771886 3.750701 39 H 3.737920 3.885605 2.128408 3.606942 4.928009 40 H 5.167162 5.066204 3.424111 5.667728 6.473075 41 H 5.614697 5.714454 3.422377 5.379480 7.016630 42 H 4.981800 2.865564 3.745356 6.269507 5.555489 43 H 4.951031 5.405471 7.173814 5.815565 3.496365 44 H 6.468582 4.456012 4.879419 7.253672 7.021183 45 H 6.341026 6.897329 8.601452 6.865056 4.848799 46 H 4.564508 5.031217 6.130406 4.701213 3.713342 47 H 8.288520 8.712958 10.405917 8.628134 6.867544 48 H 7.040394 7.345936 8.495969 7.042666 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791234 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491746 4.159091 6.818419 4.215551 4.791857 22 C 6.646793 7.273686 1.367406 8.001189 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890910 7.762438 1.475679 9.245003 9.135365 25 C 4.666029 4.190027 7.299442 5.280008 4.851710 26 C 9.115337 9.127098 2.510762 10.481133 10.494482 27 C 8.058938 7.517317 2.482092 9.366387 8.896028 28 C 10.301873 10.113303 3.780893 11.660625 11.493871 29 C 9.375992 8.681290 3.761776 10.665402 10.048629 30 C 10.420915 9.916498 4.270238 11.746657 11.294466 31 C 11.767712 11.135097 5.705981 13.078521 12.502738 32 H 2.754502 3.835483 4.311137 3.979365 4.804531 33 H 4.136649 4.474069 3.596600 5.461205 5.726621 34 H 2.925432 4.168176 4.666854 4.207791 5.167324 35 H 4.583821 3.832196 4.100555 5.607215 4.993671 36 H 3.406239 2.990240 5.353786 4.191223 3.845354 37 H 4.579314 4.618848 4.323584 5.545390 5.575181 38 H 3.999827 2.888769 4.900293 5.050717 4.202136 39 H 3.348938 1.083057 6.579397 3.865515 2.147202 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398483 1.083084 42 H 3.389153 4.640249 7.065911 4.039956 5.153774 43 H 7.562932 8.310614 2.211318 8.906854 9.566120 44 H 5.551185 4.730304 8.029460 6.047679 5.283367 45 H 9.255990 9.530187 2.741045 10.622073 10.870139 46 H 7.278569 6.543920 2.668203 8.543997 7.914411 47 H 11.243188 11.149543 4.656573 12.609538 12.527833 48 H 9.700019 8.750828 4.629251 10.935671 10.086058 21 22 23 24 25 21 C 0.000000 22 C 6.867599 0.000000 23 C 4.793901 8.835902 0.000000 24 C 7.817023 2.539588 9.776611 0.000000 25 C 2.088615 7.704304 5.338456 7.997322 0.000000 26 C 8.938964 3.035939 11.084369 1.399933 9.195443 27 C 7.884305 3.763273 9.710485 1.399827 7.702770 28 C 9.965320 4.416114 12.180646 2.421252 10.009208 29 C 9.027893 4.946909 10.939491 2.420815 8.652393 30 C 10.006998 5.211786 12.117224 2.794780 9.764396 31 C 11.236798 6.623738 13.388201 4.230548 10.841764 32 H 4.831088 4.224015 4.836643 5.693119 5.969594 33 H 3.243407 3.829502 6.113355 4.585544 3.882362 34 H 2.647157 4.489159 5.156186 5.921522 4.135070 35 H 6.336587 4.874081 5.750354 4.904305 6.507988 36 H 6.022260 5.793401 4.349350 6.405498 6.493222 37 H 6.910320 4.662608 5.961438 5.391950 7.551027 38 H 3.710288 5.646809 5.099105 5.568629 3.194229 39 H 4.615843 7.252679 3.371003 7.380109 4.214245 40 H 4.697734 8.506248 2.160709 9.964711 6.002125 41 H 5.603657 9.413102 2.143075 9.806601 5.336347 42 H 1.080393 6.910507 4.872171 8.184713 3.148066 43 H 7.604657 1.079786 9.805184 2.944075 8.506705 44 H 3.132449 8.545014 5.901559 8.591557 1.080254 45 H 9.156162 2.749300 11.340010 2.161333 9.637407 46 H 7.197660 4.021170 8.793301 2.144979 6.899042 47 H 10.864995 5.081477 13.177750 3.404591 10.970297 48 H 9.296436 5.885198 11.079641 3.404221 8.682659 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726472 4.789523 6.796210 6.025008 6.925626 34 H 6.986974 6.324514 8.191589 7.632508 8.477392 35 H 6.201699 4.737537 7.149403 5.917425 7.029268 36 H 7.666865 6.402972 8.731531 7.639922 8.721936 37 H 6.497234 5.641530 7.608497 6.888017 7.781204 38 H 6.926350 5.151300 7.762804 6.223354 7.459310 39 H 8.772875 6.957414 9.651416 8.028827 9.322667 40 H 11.143016 10.193598 12.371240 11.519812 12.545813 41 H 11.188292 9.440402 12.115189 10.514614 11.810785 42 H 9.238847 8.418560 10.348198 9.620565 10.522985 43 H 2.934093 4.300165 4.263565 5.301778 5.288125 44 H 9.792645 8.146988 10.498735 8.976931 10.127223 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238681 3.322206 0.000000 34 H 9.840993 2.599024 1.779351 0.000000 35 H 8.278147 3.058740 4.261114 4.720132 0.000000 36 H 10.008271 2.496809 4.737948 4.537818 1.776506 37 H 9.099720 2.478568 4.893222 4.857085 1.774729 38 H 8.624281 4.034606 2.557303 3.475648 3.466689 39 H 10.472443 4.285706 4.507763 4.622787 3.501490 40 H 13.904326 4.514568 6.141127 4.681952 6.487700 41 H 12.955649 5.777858 6.575291 6.168818 5.545203 42 H 11.801530 4.751543 3.639207 2.544056 6.733990 43 H 6.629021 5.160644 4.661185 5.263382 5.932399 44 H 11.108827 6.907176 4.771608 5.186597 7.116741 45 H 4.584772 6.835426 5.986964 7.042417 6.638848 46 H 4.601056 5.573715 4.243894 5.789895 3.927035 47 H 2.673484 8.952193 7.713026 9.050992 8.152404 48 H 2.675298 8.048722 6.475249 8.136741 6.159135 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807583 0.000000 39 H 3.114188 4.662199 2.413470 0.000000 40 H 5.007817 6.207913 6.026118 4.947820 0.000000 41 H 4.500216 6.268651 4.752591 2.497633 4.296163 42 H 6.248681 7.041146 4.525514 5.267154 4.289687 43 H 6.833331 5.630713 6.634507 8.310799 9.344185 44 H 7.180125 8.307859 3.719396 4.592600 6.800055 45 H 7.953075 6.665734 7.481916 9.286311 11.196316 46 H 5.601846 5.076266 4.192842 5.928593 9.423362 47 H 9.703387 8.498857 8.809609 10.713121 13.283095 48 H 7.904866 7.330857 6.277401 7.993184 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055523 0.000000 43 H 10.456075 7.579675 0.000000 44 H 5.570298 4.163438 9.350215 0.000000 45 H 11.633145 9.333729 2.299864 10.316045 0.000000 46 H 8.415286 7.800400 4.763207 7.314328 4.292756 47 H 13.169184 11.201596 4.722873 11.469429 2.457479 48 H 10.449421 9.982976 6.317883 8.884010 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413562669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991852915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000083 -0.000001867 -0.000001107 2 9 0.000000069 -0.000001238 -0.000000500 3 9 -0.000000153 0.000000924 -0.000000283 4 8 -0.000000075 0.000000835 0.000000248 5 7 -0.000000261 -0.000000624 0.000001549 6 7 -0.000000017 -0.000000277 -0.000000646 7 7 -0.000000121 0.000000139 0.000002036 8 7 0.000000127 -0.000000409 0.000002825 9 7 -0.000000126 0.000001193 0.000000338 10 6 -0.000000024 0.000000112 0.000000018 11 6 0.000000034 -0.000000197 -0.000001005 12 6 0.000000117 -0.000000673 0.000000700 13 6 -0.000000063 0.000000277 -0.000000040 14 6 -0.000000041 0.000000695 -0.000001653 15 6 0.000000239 -0.000000567 -0.000001087 16 6 0.000000174 -0.000000435 -0.000000243 17 6 -0.000000066 0.000001286 0.000000093 18 6 -0.000000008 -0.000000773 -0.000000933 19 6 -0.000000061 -0.000000162 -0.000000387 20 6 -0.000000086 0.000001427 -0.000000028 21 6 0.000000270 -0.000000953 0.000002130 22 6 0.000000130 -0.000001672 -0.000001006 23 6 0.000000032 0.000000743 -0.000000109 24 6 0.000000028 -0.000000372 -0.000000555 25 6 -0.000000006 0.000000417 0.000002724 26 6 0.000000013 -0.000000911 -0.000000740 27 6 -0.000000064 0.000000553 -0.000000055 28 6 0.000000048 -0.000000480 -0.000000506 29 6 -0.000000097 0.000000986 0.000000069 30 6 -0.000000055 0.000000424 -0.000000043 31 6 0.000000037 0.000000869 0.000000141 32 1 0.000000048 -0.000000799 -0.000001277 33 1 0.000000045 -0.000000795 0.000000899 34 1 0.000000043 -0.000001383 0.000000424 35 1 -0.000000100 0.000001167 -0.000001463 36 1 -0.000000074 0.000000912 -0.000001753 37 1 0.000000001 0.000000386 -0.000002416 38 1 -0.000000022 0.000000966 0.000000957 39 1 -0.000000160 0.000001738 0.000000204 40 1 0.000000058 -0.000000732 -0.000000489 41 1 -0.000000152 0.000002154 0.000000123 42 1 0.000000102 -0.000001606 0.000001735 43 1 0.000000186 -0.000002290 -0.000000973 44 1 -0.000000070 0.000000834 0.000003312 45 1 0.000000123 -0.000001581 -0.000001017 46 1 -0.000000060 0.000000954 -0.000000009 47 1 0.000000070 -0.000000878 -0.000000608 48 1 -0.000000119 0.000001679 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000064 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -1.23D-11 DEPred=-6.39D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.01822622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 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-3.12982 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 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 0.000018 0.000004 NO Predicted change in Energy=-2.265871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716860 2.594899 2 9 0 -3.549022 -0.961878 1.776659 3 9 0 -6.994105 -0.947380 -1.385886 4 8 0 -0.814747 0.224931 -1.275970 5 7 0 -2.101904 2.015407 0.698688 6 7 0 1.550925 -1.060918 0.252293 7 7 0 -1.836203 2.723538 -0.423184 8 7 0 -3.642078 3.569154 0.631619 9 7 0 8.616243 1.014753 -1.665554 10 6 0 -1.510496 -0.227557 -0.142383 11 6 0 -0.881040 -1.589884 0.279223 12 6 0 -1.350834 0.812438 0.994249 13 6 0 -2.997672 -0.432033 -0.467446 14 6 0 -0.814502 -2.562925 -0.902283 15 6 0 0.484310 -1.420831 0.894336 16 6 0 -3.942823 -0.785181 0.493549 17 6 0 -3.470368 -0.263545 -1.768792 18 6 0 2.651573 -0.990970 1.079625 19 6 0 -5.287143 -0.963913 0.218973 20 6 0 -4.810631 -0.433429 -2.097512 21 6 0 -3.185536 2.526004 1.302957 22 6 0 2.407047 -1.309671 2.386696 23 6 0 -5.697939 -0.780544 -1.092159 24 6 0 3.945295 -0.575425 0.504095 25 6 0 -2.786450 3.642809 -0.416286 26 6 0 5.143790 -0.717368 1.213514 27 6 0 3.977999 -0.023372 -0.781860 28 6 0 6.346647 -0.308200 0.660809 29 6 0 5.176101 0.387213 -1.344901 30 6 0 6.366439 0.247977 -0.623231 31 6 0 7.610787 0.671976 -1.200514 32 1 0 -1.537713 -2.008203 1.047580 33 1 0 -0.294337 1.072315 1.085265 34 1 0 -1.710228 0.424355 1.946363 35 1 0 -0.148936 -2.172582 -1.672745 36 1 0 -1.807671 -2.710419 -1.333187 37 1 0 -0.435144 -3.531221 -0.567373 38 1 0 -0.997093 1.175215 -1.371434 39 1 0 -2.754323 0.001177 -2.537044 40 1 0 -5.985203 -1.234275 1.000751 41 1 0 -5.166136 -0.300281 -3.111888 42 1 0 -3.593481 2.113645 2.214434 43 1 0 3.090655 -1.315280 3.222511 44 1 0 -2.856895 4.391252 -1.192055 45 1 0 5.146233 -1.162934 2.202312 46 1 0 3.049892 0.079729 -1.331651 47 1 0 7.271345 -0.422567 1.214911 48 1 0 5.194710 0.816575 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605397 4.266535 6.290537 0.000000 5 N 5.066722 3.481436 6.087461 2.960043 0.000000 6 N 2.560455 5.323811 8.701383 3.096030 4.796479 7 N 5.960376 4.621185 6.403623 2.830840 1.353013 8 N 7.148888 4.674401 5.975407 4.776664 2.188781 9 N 9.351761 12.796467 15.735665 9.472020 11.021326 10 C 3.851076 2.894397 5.668722 1.404931 2.467398 11 C 2.836571 3.123273 6.368278 2.390935 3.829436 12 C 3.658199 2.931278 6.372480 2.405504 1.448654 13 C 5.009063 2.370808 4.132867 2.418775 2.855212 14 C 3.924390 4.149420 6.405572 2.812789 5.018131 15 C 1.746809 4.154143 7.832641 3.017667 4.305174 16 C 5.227569 1.353762 3.587325 3.733146 3.357731 17 C 6.243756 3.614426 3.609843 2.744778 3.626951 18 C 2.535818 6.239719 9.955891 4.363785 5.637284 19 C 6.533476 2.333978 2.342982 4.863180 4.387735 20 C 7.389969 4.108542 2.353320 4.132246 4.599210 21 C 5.931039 3.538621 5.813731 4.191234 1.341681 22 C 1.716823 5.997322 10.136335 5.113715 5.851168 23 C 7.488398 3.588988 1.339461 4.989021 4.894480 24 C 3.983694 7.611409 11.107693 5.144628 6.581709 25 C 7.093358 5.156904 6.301929 4.038386 2.088110 26 C 4.710919 8.714465 12.415244 6.526072 7.761004 27 C 4.967476 8.005177 11.027498 4.824543 6.581327 28 C 6.084589 9.979814 13.511964 7.437803 8.762340 29 C 6.286457 9.364398 12.243232 5.993442 7.732828 30 C 6.762838 10.273246 13.435574 7.210827 8.751235 31 C 8.194579 11.665092 14.695562 8.437723 9.987400 32 H 2.779035 2.381537 6.067893 3.302794 4.077926 33 H 3.339739 3.899865 7.421095 2.562093 2.075130 34 H 3.327046 2.309027 6.395693 3.350386 2.059502 35 H 4.385500 4.992472 6.959867 2.519683 5.193942 36 H 4.792729 3.969993 5.478155 3.099266 5.152526 37 H 3.834292 4.668217 7.096913 3.841209 5.928414 38 H 5.211154 4.581484 6.361585 0.972319 2.492375 39 H 6.448612 4.490774 4.494517 2.324291 3.866876 40 H 6.940286 2.571227 2.606957 5.834926 5.072641 41 H 8.342751 5.191402 2.596014 4.751950 5.410399 42 H 5.805425 3.106841 5.822063 4.844742 2.128835 43 H 2.454235 6.804462 11.093920 6.153108 6.665270 44 H 8.042141 6.160220 6.756854 4.640652 3.128827 45 H 4.446120 8.707989 12.661337 7.039737 8.055944 46 H 4.891283 7.368324 10.096523 3.867767 5.866015 47 H 6.788083 10.848353 14.510088 8.485790 9.698867 48 H 7.106960 9.826712 12.352711 6.131575 7.994537 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967692 2.255850 0.000000 9 N 7.609551 10.663820 12.730608 0.000000 10 C 3.197274 2.982264 4.422413 10.315727 0.000000 11 C 2.488972 4.473401 5.862012 10.038161 1.558814 12 C 3.532728 2.428375 3.602885 10.317854 1.548874 13 C 4.647931 3.362826 4.199131 11.764849 1.535959 14 C 3.030563 5.405562 6.924625 10.115400 2.552607 15 C 1.295926 4.929142 6.480436 8.866422 2.545180 16 C 5.505951 4.193967 4.366892 12.869795 2.575183 17 C 5.471195 3.661123 4.525598 12.154459 2.547077 18 C 1.378694 6.016323 7.784952 6.865582 4.404421 19 C 6.838837 5.091036 4.839960 14.169357 3.864693 20 C 6.810633 4.649413 4.983407 13.511653 3.841329 21 C 6.033570 2.199837 1.321850 12.262868 3.532260 22 C 2.313115 6.493641 7.967129 7.770315 4.786894 23 C 7.377817 5.257292 5.110562 14.437717 4.329266 24 C 2.456036 6.720767 8.646503 5.390158 5.504961 25 C 6.433107 1.322148 1.354853 11.768125 4.084460 26 C 3.735057 7.952290 9.793076 4.831895 6.808663 27 C 2.834901 6.440427 8.542232 4.834452 5.529395 28 C 4.871593 8.793493 10.714913 3.509023 7.898501 29 C 4.217821 7.448515 9.580796 3.511581 6.821625 30 C 5.066451 8.570399 10.619570 2.595381 7.905912 31 C 6.468037 9.698390 11.763389 1.159612 9.226408 32 H 3.327088 4.964032 5.975641 10.936278 2.141834 33 H 2.941007 2.716488 4.200877 9.325704 2.162367 34 H 3.963714 3.304068 3.917953 10.955844 2.197212 35 H 2.798409 5.327313 7.104904 9.326710 2.824708 36 H 4.063837 5.509702 6.830707 11.074537 2.769645 37 H 3.273946 6.411378 7.882724 10.188203 3.500171 38 H 3.758880 2.000147 4.091346 9.619173 1.934404 39 H 5.238665 3.566875 4.853760 11.448869 2.708104 40 H 7.575188 5.908137 5.357185 15.012313 4.726864 41 H 7.550841 5.240331 5.595455 13.920315 4.710303 42 H 6.355530 3.227542 2.150854 12.858430 3.921051 43 H 3.355244 7.340100 8.712066 7.736559 5.803123 44 H 7.158295 2.101011 2.148987 11.969037 4.924226 45 H 4.091360 8.411439 10.104165 5.634152 7.119310 46 H 2.461068 5.629295 7.798267 5.654204 4.722915 47 H 5.835866 9.773881 11.635156 3.488799 8.888251 48 H 4.850069 7.532941 9.720968 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908652 3.081561 0.000000 15 C 1.507025 2.892270 3.867347 2.493819 0.000000 16 C 3.173010 3.085692 1.393390 3.859419 4.490456 17 C 3.557831 3.644799 1.394751 3.618233 4.906225 18 C 3.671335 4.390767 5.883861 4.291000 2.217238 19 C 4.450754 4.387596 2.448620 4.880427 5.828770 20 C 4.735815 4.804307 2.438019 4.683202 6.161374 21 C 4.826931 2.529376 3.452478 6.031757 5.404836 22 C 3.915543 4.534747 6.174736 4.771416 2.436475 23 C 5.073286 5.078189 2.793415 5.202009 6.525054 24 C 4.936922 5.496853 7.012078 5.346374 3.584050 25 C 5.612075 3.472981 4.080633 6.529618 6.168959 26 C 6.158957 6.675966 8.318079 6.586647 4.723080 27 C 5.214415 5.678874 6.994702 5.425118 4.119271 28 C 7.350359 7.785771 9.413002 7.668709 5.971555 29 C 6.575382 6.946461 8.261456 6.692275 5.504190 30 C 7.531142 7.905135 9.390062 7.716537 6.299791 31 C 8.911608 9.227533 10.690914 9.029896 7.717183 32 H 1.093884 2.827328 2.628897 2.152375 2.111176 33 H 2.842750 1.091791 3.461502 4.175631 2.618879 34 H 2.743003 1.089171 2.866599 4.223855 3.054091 35 H 2.164646 4.179444 3.549303 1.090393 2.748824 36 H 2.171201 4.246902 2.712315 1.092620 3.446459 37 H 2.164334 4.705797 4.022624 1.092554 2.726855 38 H 3.222407 2.419338 2.720801 3.771887 3.750697 39 H 3.737917 3.885608 2.128409 3.606934 4.928004 40 H 5.167160 5.066207 3.424111 5.667716 6.473078 41 H 5.614691 5.714458 3.422377 5.379464 7.016624 42 H 4.981817 2.865564 3.745390 6.269526 5.555498 43 H 4.951031 5.405475 7.173816 5.815565 3.496365 44 H 6.468590 4.456014 4.879443 7.253684 7.021182 45 H 6.341024 6.897347 8.601455 6.865045 4.848798 46 H 4.564510 5.031209 6.130398 4.701225 3.713342 47 H 8.288518 8.712973 10.405918 8.628126 6.867543 48 H 7.040395 7.345932 8.495962 7.042674 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791229 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390403 8.129548 2.423753 0.000000 21 C 3.491787 4.159129 6.818418 4.215601 4.791907 22 C 6.646800 7.273683 1.367406 8.001195 8.542295 23 C 2.365359 2.384783 8.629906 1.386161 1.385113 24 C 7.890913 7.762432 1.475678 9.245005 9.135358 25 C 4.666057 4.190062 7.299435 5.280047 4.851757 26 C 9.115343 9.127093 2.510762 10.481137 10.494475 27 C 8.058936 7.517307 2.482092 9.366383 8.896017 28 C 10.301878 10.113296 3.780893 11.660628 11.493863 29 C 9.375989 8.681279 3.761775 10.665398 10.048617 30 C 10.420916 9.916488 4.270238 11.746657 11.294455 31 C 11.767713 11.135087 5.705981 13.078519 12.502726 32 H 2.754503 3.835484 4.311138 3.979367 4.804531 33 H 4.136650 4.474074 3.596605 5.461208 5.726626 34 H 2.925428 4.168174 4.666871 4.207788 5.167322 35 H 4.583807 3.832174 4.100560 5.607196 4.993645 36 H 3.406226 2.990235 5.353787 4.191206 3.845341 37 H 4.579313 4.618842 4.323576 5.545386 5.575171 38 H 3.999830 2.888774 4.900287 5.050721 4.202142 39 H 3.348938 1.083057 6.579389 3.865514 2.147202 40 H 2.151803 3.864851 8.640563 1.082387 3.408843 41 H 3.838072 2.163535 8.897326 3.398482 1.083084 42 H 3.389200 4.640288 7.065913 4.040014 5.153826 43 H 7.562939 8.310612 2.211318 8.906862 9.566119 44 H 5.551213 4.730340 8.029450 6.047718 5.283416 45 H 9.255999 9.530183 2.741045 10.622080 10.870134 46 H 7.278563 6.543908 2.668202 8.543990 7.914398 47 H 11.243194 11.149537 4.656573 12.609542 12.527826 48 H 9.700014 8.750815 4.629251 10.935664 10.086043 21 22 23 24 25 21 C 0.000000 22 C 6.867596 0.000000 23 C 4.793955 8.835904 0.000000 24 C 7.817019 2.539588 9.776607 0.000000 25 C 2.088616 7.704296 5.338503 7.997311 0.000000 26 C 8.938967 3.035941 11.084367 1.399933 9.195439 27 C 7.884289 3.763271 9.710477 1.399827 7.702746 28 C 9.965319 4.416115 12.180643 2.421252 10.009199 29 C 9.027876 4.946907 10.939482 2.420815 8.652367 30 C 10.006989 5.211786 12.117217 2.794780 9.764378 31 C 11.236787 6.623738 13.388194 4.230548 10.841744 32 H 4.831105 4.224016 4.836643 5.693118 5.969605 33 H 3.243398 3.829499 6.113360 4.585551 3.882360 34 H 2.647156 4.489175 5.156184 5.921539 4.135070 35 H 6.336596 4.874087 5.750329 4.904311 6.507990 36 H 6.022283 5.793399 4.349333 6.405500 6.493244 37 H 6.910338 4.662602 5.961429 5.391940 7.551038 38 H 3.710294 5.646802 5.099111 5.568622 3.194233 39 H 4.615875 7.252674 3.371002 7.380100 4.214277 40 H 4.697783 8.506256 2.160709 9.964715 6.002163 41 H 5.603706 9.413097 2.143075 9.806590 5.336397 42 H 1.080393 6.910507 4.872230 8.184711 3.148067 43 H 7.604651 1.079786 9.805187 2.944074 8.506694 44 H 3.132450 8.545003 5.901609 8.591542 1.080254 45 H 9.156172 2.749304 11.340010 2.161333 9.637410 46 H 7.197637 4.021167 8.793291 2.144979 6.899009 47 H 10.864998 5.081479 13.177748 3.404590 10.970293 48 H 9.296411 5.885196 11.079630 3.404221 8.682624 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140805 8.074821 7.519127 8.387942 33 H 5.726485 4.789524 6.796224 6.025011 6.925635 34 H 6.986999 6.324522 8.191613 7.632517 8.477409 35 H 6.201699 4.737549 7.149405 5.917436 7.029274 36 H 7.666860 6.402981 8.731528 7.639931 8.721939 37 H 6.497217 5.641529 7.608481 6.888015 7.781195 38 H 6.926346 5.151286 7.762800 6.223341 7.459302 39 H 8.772866 6.957401 9.651406 8.028814 9.322654 40 H 11.143022 10.193596 12.371245 11.519810 12.545814 41 H 11.188281 9.440388 12.115176 10.514597 11.810770 42 H 9.238851 8.418547 10.348199 9.620551 10.522978 43 H 2.934097 4.300162 4.263567 5.301775 5.288124 44 H 9.792636 8.146959 10.498721 8.976899 10.127200 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238692 3.322198 0.000000 34 H 9.841009 2.599021 1.779351 0.000000 35 H 8.278152 3.058740 4.261117 4.720132 0.000000 36 H 10.008275 2.496806 4.737950 4.537814 1.776506 37 H 9.099711 2.478572 4.893219 4.857087 1.774729 38 H 8.624272 4.034607 2.557308 3.475648 3.466685 39 H 10.472430 4.285707 4.507770 4.622786 3.501469 40 H 13.904327 4.514569 6.141129 4.681949 6.487682 41 H 12.955632 5.777857 6.575298 6.168817 5.545173 42 H 11.801521 4.751564 3.639195 2.544053 6.734002 43 H 6.629021 5.160645 4.661180 5.263398 5.932406 44 H 11.108801 6.907187 4.771607 5.186597 7.116743 45 H 4.584773 6.835424 5.986981 7.042447 6.638845 46 H 4.601056 5.573717 4.243887 5.789895 3.927053 47 H 2.673484 8.952192 7.713043 9.051019 8.152403 48 H 2.675298 8.048723 6.475249 8.136745 6.159148 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807582 0.000000 39 H 3.114190 4.662192 2.413476 0.000000 40 H 5.007798 6.207909 6.026122 4.947820 0.000000 41 H 4.500204 6.268638 4.752598 2.497632 4.296163 42 H 6.248706 7.041169 4.525520 5.267186 4.289747 43 H 6.833330 5.630708 6.634499 8.310794 9.344195 44 H 7.180148 8.307870 3.719400 4.592633 6.800093 45 H 7.953066 6.665712 7.481916 9.286304 11.196326 46 H 5.601861 5.076274 4.192823 5.928579 9.423357 47 H 9.703381 8.498838 8.809606 10.713111 13.283102 48 H 7.904879 7.330860 6.277385 7.993169 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055575 0.000000 43 H 10.456071 7.579671 0.000000 44 H 5.570353 4.163439 9.350200 0.000000 45 H 11.633136 9.333741 2.299873 10.316045 0.000000 46 H 8.415270 7.800381 4.763202 7.314291 4.292755 47 H 13.169172 11.201601 4.722876 11.469420 2.457479 48 H 10.449403 9.982955 6.317879 8.883969 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832987 0.0629033 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6399240987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5977532375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000093 -0.000001742 -0.000001464 2 9 0.000000102 -0.000001290 -0.000000464 3 9 -0.000000044 0.000000962 -0.000000151 4 8 -0.000000127 0.000000883 0.000000114 5 7 0.000000512 -0.000000416 0.000001492 6 7 0.000000345 -0.000000088 -0.000000878 7 7 0.000000052 0.000000617 0.000002276 8 7 -0.000000346 -0.000000223 0.000002686 9 7 0.000000003 0.000001265 0.000000362 10 6 -0.000000070 0.000000068 0.000000144 11 6 -0.000000095 -0.000000075 -0.000000948 12 6 0.000000020 -0.000000629 0.000000704 13 6 0.000000005 0.000000339 -0.000000613 14 6 -0.000000014 0.000000402 -0.000001925 15 6 -0.000000272 -0.000000904 -0.000000483 16 6 -0.000000068 -0.000000357 -0.000000023 17 6 -0.000000022 0.000001160 0.000000198 18 6 0.000000009 -0.000000706 -0.000000604 19 6 0.000000218 -0.000000218 -0.000000159 20 6 -0.000000150 0.000001498 0.000000113 21 6 -0.000000023 -0.000001216 0.000001868 22 6 0.000000281 -0.000001793 -0.000000953 23 6 -0.000000064 0.000000843 -0.000000585 24 6 0.000000062 -0.000000329 -0.000000467 25 6 0.000000028 -0.000000269 0.000002845 26 6 0.000000219 -0.000000815 -0.000000689 27 6 -0.000000051 0.000000571 -0.000000393 28 6 -0.000000140 -0.000000576 -0.000000207 29 6 -0.000000057 0.000000871 0.000000164 30 6 0.000000160 0.000000627 -0.000000312 31 6 -0.000000402 0.000000645 0.000000243 32 1 0.000000119 -0.000000739 -0.000001273 33 1 0.000000034 -0.000000829 0.000000831 34 1 0.000000097 -0.000001426 0.000000500 35 1 -0.000000051 0.000001180 -0.000001454 36 1 0.000000011 0.000000944 -0.000001716 37 1 -0.000000059 0.000000405 -0.000002374 38 1 -0.000000113 0.000000909 0.000000982 39 1 -0.000000083 0.000001785 0.000000294 40 1 -0.000000015 -0.000000753 -0.000000456 41 1 -0.000000178 0.000002187 0.000000118 42 1 0.000000007 -0.000001505 0.000001819 43 1 0.000000130 -0.000002287 -0.000001123 44 1 -0.000000091 0.000000811 0.000003339 45 1 0.000000113 -0.000001513 -0.000001054 46 1 -0.000000017 0.000000900 -0.000000041 47 1 0.000000076 -0.000000823 -0.000000578 48 1 -0.000000142 0.000001646 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000000926 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 0.000000121 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= 2.36D-11 DEPred=-2.27D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.52171651D-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= 2.86041155D-03 Quartic linear search produced a step of -0.72086. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 0.00000 -0.00000 0.00000 -0.00000 2.49793 R14 2.56030 0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 0.00000 3.12239 D5 -2.83085 0.00000 -0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 0.00000 -0.00000 0.00000 0.00000 -0.74550 D7 1.36991 -0.00000 -0.00000 0.00000 -0.00000 1.36991 D8 3.03583 -0.00000 -0.00001 -0.00000 -0.00002 3.03581 D9 0.01143 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 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=-4.225910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716873 2.594893 2 9 0 -3.549012 -0.961871 1.776664 3 9 0 -6.994112 -0.947351 -1.385862 4 8 0 -0.814748 0.224926 -1.275978 5 7 0 -2.101897 2.015405 0.698685 6 7 0 1.550926 -1.060921 0.252291 7 7 0 -1.836197 2.723539 -0.423185 8 7 0 -3.642095 3.569127 0.631602 9 7 0 8.616244 1.014767 -1.665541 10 6 0 -1.510493 -0.227560 -0.142387 11 6 0 -0.881039 -1.589887 0.279217 12 6 0 -1.350824 0.812436 0.994243 13 6 0 -2.997671 -0.432031 -0.467444 14 6 0 -0.814499 -2.562927 -0.902291 15 6 0 0.484311 -1.420837 0.894332 16 6 0 -3.942819 -0.785173 0.493556 17 6 0 -3.470373 -0.263540 -1.768787 18 6 0 2.651574 -0.990974 1.079624 19 6 0 -5.287141 -0.963896 0.218987 20 6 0 -4.810639 -0.433414 -2.097500 21 6 0 -3.185544 2.525984 1.302944 22 6 0 2.407048 -1.309683 2.386693 23 6 0 -5.697943 -0.780524 -1.092143 24 6 0 3.945295 -0.575426 0.504097 25 6 0 -2.786460 3.642794 -0.416295 26 6 0 5.143788 -0.717359 1.213522 27 6 0 3.978002 -0.023381 -0.781863 28 6 0 6.346646 -0.308188 0.660819 29 6 0 5.176104 0.387207 -1.344901 30 6 0 6.366440 0.247982 -0.623224 31 6 0 7.610788 0.671985 -1.200504 32 1 0 -1.537712 -2.008208 1.047573 33 1 0 -0.294326 1.072315 1.085250 34 1 0 -1.710210 0.424355 1.946360 35 1 0 -0.148924 -2.172587 -1.672747 36 1 0 -1.807667 -2.710412 -1.333203 37 1 0 -0.435152 -3.531227 -0.567381 38 1 0 -0.997093 1.175210 -1.371442 39 1 0 -2.754329 0.001180 -2.537042 40 1 0 -5.985200 -1.234254 1.000769 41 1 0 -5.166148 -0.300263 -3.111874 42 1 0 -3.593490 2.113620 2.214418 43 1 0 3.090655 -1.315296 3.222508 44 1 0 -2.856909 4.391237 -1.192065 45 1 0 5.146230 -1.162918 2.202322 46 1 0 3.049897 0.079711 -1.331657 47 1 0 7.271342 -0.422546 1.214925 48 1 0 5.194715 0.816563 -2.340202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605402 4.266534 6.290536 0.000000 5 N 5.066724 3.481429 6.087448 2.960045 0.000000 6 N 2.560455 5.323805 8.701386 3.096034 4.796474 7 N 5.960381 4.621181 6.403613 2.830845 1.353013 8 N 7.148891 4.674374 5.975345 4.776655 2.188781 9 N 9.351761 12.796458 15.735670 9.472023 11.021315 10 C 3.851077 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123273 6.368281 2.390936 3.829436 12 C 3.658201 2.931277 6.372476 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855208 14 C 3.924389 4.149427 6.405586 2.812786 5.018131 15 C 1.746808 4.154138 7.832642 3.017671 4.305173 16 C 5.227563 1.353762 3.587325 3.733146 3.357723 17 C 6.243755 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239710 9.955891 4.363790 5.637279 19 C 6.533470 2.333978 2.342982 4.863179 4.387724 20 C 7.389968 4.108542 2.353320 4.132245 4.599201 21 C 5.931040 3.538594 5.813684 4.191226 1.341681 22 C 1.716823 5.997313 10.136333 5.113722 5.851167 23 C 7.488395 3.588989 1.339461 4.989019 4.894469 24 C 3.983694 7.611400 11.107696 5.144633 6.581702 25 C 7.093363 5.156888 6.301891 4.038382 2.088110 26 C 4.710919 8.714453 12.415245 6.526076 7.760993 27 C 4.967477 8.005172 11.027503 4.824548 6.581326 28 C 6.084588 9.979803 13.511967 7.437806 8.762328 29 C 6.286457 9.364392 12.243238 5.993446 7.732825 30 C 6.762838 10.273237 13.435579 7.210831 8.751226 31 C 8.194579 11.665083 14.695567 8.437726 9.987390 32 H 2.779035 2.381539 6.067893 3.302794 4.077926 33 H 3.339749 3.899865 7.421090 2.562091 2.075130 34 H 3.327039 2.309029 6.395694 3.350386 2.059503 35 H 4.385493 4.992481 6.959892 2.519685 5.193945 36 H 4.792730 3.970007 5.478172 3.099253 5.152522 37 H 3.834292 4.668219 7.096921 3.841209 5.928413 38 H 5.211159 4.581482 6.361581 0.972319 2.492378 39 H 6.448613 4.490774 4.494517 2.324288 3.866872 40 H 6.940279 2.571228 2.606956 5.834925 5.072630 41 H 8.342751 5.191402 2.596015 4.751949 5.410390 42 H 5.805425 3.106807 5.822009 4.844733 2.128836 43 H 2.454235 6.804451 11.093916 6.153116 6.665271 44 H 8.042147 6.160205 6.756814 4.640648 3.128827 45 H 4.446119 8.707976 12.661336 7.039741 8.055930 46 H 4.891284 7.368321 10.096529 3.867773 5.866019 47 H 6.788082 10.848341 14.510089 8.485793 9.698851 48 H 7.106961 9.826708 12.352719 6.131579 7.994536 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967689 2.255850 0.000000 9 N 7.609551 10.663811 12.730612 0.000000 10 C 3.197272 2.982266 4.422399 10.315724 0.000000 11 C 2.488973 4.473404 5.861999 10.038161 1.558814 12 C 3.532720 2.428374 3.602884 10.317840 1.548875 13 C 4.647931 3.362826 4.199101 11.764849 1.535959 14 C 3.030564 5.405565 6.924609 10.115402 2.552607 15 C 1.295926 4.929144 6.480432 8.866422 2.545180 16 C 5.505950 4.193963 4.366855 12.869792 2.575183 17 C 5.471199 3.661121 4.525559 12.154465 2.547077 18 C 1.378694 6.016322 7.784955 6.865582 4.404420 19 C 6.838836 5.091028 4.839910 14.169356 3.864693 20 C 6.810638 4.649407 4.983355 13.511661 3.841328 21 C 6.033564 2.199837 1.321850 12.262865 3.532248 22 C 2.313115 6.493645 7.967136 7.770314 4.786895 23 C 7.377820 5.257284 5.110505 14.437721 4.329265 24 C 2.456036 6.720765 8.646506 5.390158 5.504960 25 C 6.433106 1.322148 1.354853 11.768126 4.084453 26 C 3.735058 7.952282 9.793076 4.831895 6.808660 27 C 2.834900 6.440430 8.542241 4.834451 5.529394 28 C 4.871594 8.793484 10.714913 3.509022 7.898498 29 C 4.217820 7.448515 9.580805 3.511581 6.821624 30 C 5.066451 8.570394 10.619574 2.595381 7.905910 31 C 6.468037 9.698383 11.763393 1.159612 9.226406 32 H 3.327088 4.964035 5.975628 10.936278 2.141834 33 H 2.940998 2.716484 4.200884 9.325686 2.162367 34 H 3.963700 3.304068 3.917954 10.955823 2.197212 35 H 2.798404 5.327320 7.104896 9.326706 2.824713 36 H 4.063836 5.509698 6.830680 11.074534 2.769641 37 H 3.273955 6.411381 7.882707 10.188217 3.500171 38 H 3.758882 2.000152 4.091339 9.619172 1.934404 39 H 5.238669 3.566875 4.853729 11.448877 2.708103 40 H 7.575187 5.908129 5.357134 15.012310 4.726863 41 H 7.550848 5.240324 5.595402 13.920327 4.710303 42 H 6.355523 3.227543 2.150854 12.858428 3.921037 43 H 3.355244 7.340105 8.712078 7.736559 5.803124 44 H 7.158296 2.101011 2.148986 11.969041 4.924220 45 H 4.091361 8.411428 10.104161 5.634152 7.119306 46 H 2.461066 5.629304 7.798280 5.654204 4.722916 47 H 5.835867 9.773870 11.635155 3.488798 8.888248 48 H 4.850068 7.532944 9.720980 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081566 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173012 3.085690 1.393390 3.859428 4.490454 17 C 3.557832 3.644797 1.394750 3.618240 4.906227 18 C 3.671335 4.390759 5.883860 4.291000 2.217237 19 C 4.450756 4.387593 2.448620 4.880439 5.828769 20 C 4.735818 4.804304 2.438019 4.683213 6.161376 21 C 4.826919 2.529375 3.452451 6.031743 5.404831 22 C 3.915543 4.534744 6.174735 4.771415 2.436475 23 C 5.073289 5.078186 2.793414 5.202021 6.525055 24 C 4.936922 5.496843 7.012078 5.346375 3.584050 25 C 5.612069 3.472980 4.080616 6.529609 6.168959 26 C 6.158958 6.675952 8.318078 6.586651 4.723080 27 C 5.214414 5.678867 6.994703 5.425114 4.119270 28 C 7.350360 7.785756 9.413000 7.668713 5.971556 29 C 6.575381 6.946452 8.261458 6.692273 5.504190 30 C 7.531142 7.905122 9.390062 7.716539 6.299791 31 C 8.911608 9.227520 10.690914 9.029897 7.717183 32 H 1.093884 2.827332 2.628895 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175630 2.618880 34 H 2.743002 1.089171 2.866601 4.223856 3.054082 35 H 2.164646 4.179445 3.549317 1.090393 2.748819 36 H 2.171201 4.246901 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726859 38 H 3.222407 2.419337 2.720799 3.771884 3.750700 39 H 3.737917 3.885606 2.128408 3.606937 4.928007 40 H 5.167163 5.066204 3.424111 5.667729 6.473076 41 H 5.614695 5.714455 3.422377 5.379475 7.016628 42 H 4.981803 2.865564 3.745360 6.269510 5.555491 43 H 4.951031 5.405473 7.173815 5.815564 3.496365 44 H 6.468584 4.456013 4.879427 7.253675 7.021183 45 H 6.341026 6.897332 8.601452 6.865052 4.848799 46 H 4.564508 5.031207 6.130402 4.701218 3.713341 47 H 8.288519 8.712957 10.405916 8.628132 6.867543 48 H 7.040394 7.345925 8.495964 7.042670 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791232 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755072 1.390404 8.129551 2.423753 0.000000 21 C 3.491752 4.159098 6.818417 4.215558 4.791867 22 C 6.646795 7.273685 1.367406 8.001191 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762436 1.475678 9.245003 9.135363 25 C 4.666036 4.190037 7.299438 5.280017 4.851724 26 C 9.115337 9.127096 2.510762 10.481133 10.494480 27 C 8.058935 7.517312 2.482092 9.366384 8.896024 28 C 10.301872 10.113300 3.780893 11.660624 11.493868 29 C 9.375988 8.681285 3.761776 10.665398 10.048624 30 C 10.420913 9.916494 4.270238 11.746655 11.294462 31 C 11.767709 11.135092 5.705981 13.078518 12.502733 32 H 2.754503 3.835482 4.311137 3.979367 4.804530 33 H 4.136649 4.474071 3.596598 5.461206 5.726622 34 H 2.925430 4.168175 4.666856 4.207790 5.167323 35 H 4.583822 3.832193 4.100554 5.607215 4.993668 36 H 3.406240 2.990236 5.353786 4.191223 3.845349 37 H 4.579315 4.618844 4.323584 5.545391 5.575177 38 H 3.999828 2.888771 4.900291 5.050718 4.202138 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838073 2.163536 8.897332 3.398483 1.083084 42 H 3.389159 4.640255 7.065911 4.039963 5.153782 43 H 7.562934 8.310614 2.211318 8.906856 9.566120 44 H 5.551193 4.730316 8.029455 6.047689 5.283383 45 H 9.255992 9.530185 2.741045 10.622074 10.870137 46 H 7.278565 6.543915 2.668203 8.543993 7.914407 47 H 11.243188 11.149541 4.656573 12.609538 12.527830 48 H 9.700014 8.750822 4.629251 10.935666 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793910 8.835903 0.000000 24 C 7.817018 2.539588 9.776609 0.000000 25 C 2.088616 7.704303 5.338468 7.997314 0.000000 26 C 8.938961 3.035939 11.084368 1.399933 9.195437 27 C 7.884292 3.763272 9.710481 1.399827 7.702754 28 C 9.965314 4.416114 12.180644 2.421252 10.009198 29 C 9.027879 4.946909 10.939487 2.420815 8.652374 30 C 10.006987 5.211786 12.117220 2.794780 9.764381 31 C 11.236785 6.623738 13.388198 4.230548 10.841746 32 H 4.831092 4.224016 4.836642 5.693118 5.969598 33 H 3.243406 3.829502 6.113356 4.585540 3.882362 34 H 2.647157 4.489163 5.156185 5.921522 4.135070 35 H 6.336589 4.874079 5.750352 4.904305 6.507989 36 H 6.022263 5.793400 4.349348 6.405498 6.493226 37 H 6.910323 4.662607 5.961435 5.391951 7.551030 38 H 3.710289 5.646808 5.099107 5.568624 3.194231 39 H 4.615850 7.252678 3.371002 7.380106 4.214256 40 H 4.697741 8.506250 2.160709 9.964711 6.002133 41 H 5.603667 9.413101 2.143075 9.806598 5.336362 42 H 1.080393 6.910509 4.872179 8.184709 3.148067 43 H 7.604658 1.079786 9.805184 2.944075 8.506704 44 H 3.132450 8.545012 5.901573 8.591548 1.080254 45 H 9.156163 2.749301 11.340009 2.161333 9.637406 46 H 7.197645 4.021169 8.793297 2.144979 6.899022 47 H 10.864991 5.081478 13.177749 3.404590 10.970289 48 H 9.296417 5.885197 11.079636 3.404221 8.682635 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726471 4.789514 6.796207 6.024999 6.925620 34 H 6.986977 6.324509 8.191590 7.632502 8.477389 35 H 6.201696 4.737540 7.149401 5.917428 7.029269 36 H 7.666863 6.402974 8.731530 7.639924 8.721937 37 H 6.497233 5.641535 7.608497 6.888022 7.781207 38 H 6.926346 5.151291 7.762799 6.223344 7.459302 39 H 8.772872 6.957409 9.651412 8.028822 9.322662 40 H 11.143016 10.193595 12.371240 11.519809 12.545811 41 H 11.188289 9.440398 12.115185 10.514609 11.810780 42 H 9.238846 8.418549 10.348194 9.620553 10.522976 43 H 2.934094 4.300164 4.263565 5.301777 5.288124 44 H 9.792637 8.146970 10.498723 8.976910 10.127206 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238675 3.322205 0.000000 34 H 9.840989 2.599025 1.779351 0.000000 35 H 8.278148 3.058740 4.261112 4.720132 0.000000 36 H 10.008272 2.496810 4.737947 4.537818 1.776506 37 H 9.099724 2.478568 4.893221 4.857086 1.774729 38 H 8.624272 4.034607 2.557304 3.475648 3.466687 39 H 10.472438 4.285704 4.507765 4.622786 3.501485 40 H 13.904324 4.514570 6.141127 4.681951 6.487701 41 H 12.955644 5.777856 6.575293 6.168818 5.545198 42 H 11.801519 4.751549 3.639206 2.544056 6.733992 43 H 6.629021 5.160644 4.661186 5.263387 5.932398 44 H 11.108807 6.907181 4.771608 5.186597 7.116742 45 H 4.584772 6.835426 5.986966 7.042423 6.638844 46 H 4.601056 5.573715 4.243882 5.789887 3.927040 47 H 2.673484 8.952193 7.713025 9.050995 8.152401 48 H 2.675298 8.048722 6.475238 8.136733 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807582 0.000000 39 H 3.114182 4.662193 2.413473 0.000000 40 H 5.007819 6.207915 6.026119 4.947820 0.000000 41 H 4.500210 6.268645 4.752594 2.497633 4.296163 42 H 6.248685 7.041150 4.525515 5.267159 4.289694 43 H 6.833330 5.630712 6.634507 8.310798 9.344187 44 H 7.180129 8.307862 3.719398 4.592613 6.800064 45 H 7.953072 6.665731 7.481915 9.286309 11.196319 46 H 5.601849 5.076274 4.192831 5.928588 9.423359 47 H 9.703385 8.498856 8.809605 10.713117 13.283096 48 H 7.904869 7.330864 6.277389 7.993178 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055532 0.000000 43 H 10.456074 7.579677 0.000000 44 H 5.570317 4.163438 9.350213 0.000000 45 H 11.633143 9.333732 2.299867 10.316042 0.000000 46 H 8.415281 7.800387 4.763206 7.314308 4.292755 47 H 13.169180 11.201594 4.722874 11.469419 2.457479 48 H 10.449415 9.982959 6.317882 8.883984 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412301949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990592393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000189 -0.000001865 -0.000001180 2 9 0.000000117 -0.000001285 -0.000000452 3 9 -0.000000042 0.000000937 -0.000000243 4 8 -0.000000081 0.000000968 0.000000269 5 7 -0.000000032 -0.000000636 0.000001342 6 7 -0.000000023 -0.000000222 -0.000000817 7 7 -0.000000066 0.000000209 0.000002056 8 7 -0.000000006 -0.000000368 0.000002832 9 7 -0.000000034 0.000001173 0.000000322 10 6 0.000000009 0.000000138 -0.000000047 11 6 0.000000057 -0.000000258 -0.000000985 12 6 0.000000082 -0.000000675 0.000000767 13 6 -0.000000030 0.000000316 -0.000000021 14 6 -0.000000042 0.000000603 -0.000001694 15 6 -0.000000026 -0.000000667 -0.000000945 16 6 0.000000034 -0.000000367 -0.000000307 17 6 -0.000000137 0.000001209 0.000000012 18 6 0.000000154 -0.000000829 -0.000000680 19 6 0.000000038 -0.000000203 -0.000000320 20 6 -0.000000052 0.000001468 0.000000003 21 6 0.000000126 -0.000000802 0.000002171 22 6 0.000000083 -0.000001612 -0.000000996 23 6 -0.000000106 0.000000724 -0.000000198 24 6 0.000000029 -0.000000369 -0.000000509 25 6 0.000000038 0.000000190 0.000002792 26 6 0.000000061 -0.000000895 -0.000000687 27 6 -0.000000027 0.000000592 -0.000000172 28 6 0.000000072 -0.000000480 -0.000000462 29 6 -0.000000091 0.000000976 0.000000040 30 6 -0.000000005 0.000000427 -0.000000071 31 6 -0.000000148 0.000000849 0.000000194 32 1 0.000000034 -0.000000717 -0.000001281 33 1 0.000000036 -0.000000781 0.000000880 34 1 0.000000077 -0.000001417 0.000000450 35 1 -0.000000099 0.000001174 -0.000001474 36 1 -0.000000062 0.000000901 -0.000001742 37 1 -0.000000002 0.000000394 -0.000002401 38 1 -0.000000051 0.000000932 0.000000963 39 1 -0.000000145 0.000001775 0.000000213 40 1 0.000000045 -0.000000742 -0.000000495 41 1 -0.000000161 0.000002164 0.000000118 42 1 0.000000110 -0.000001624 0.000001743 43 1 0.000000160 -0.000002282 -0.000001024 44 1 -0.000000078 0.000000801 0.000003324 45 1 0.000000120 -0.000001556 -0.000001039 46 1 -0.000000064 0.000000950 -0.000000027 47 1 0.000000057 -0.000000872 -0.000000609 48 1 -0.000000123 0.000001655 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000039 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= -4.18D-11 DEPred=-4.23D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.28518929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 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 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.247694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716854 2.594897 2 9 0 -3.549018 -0.961881 1.776658 3 9 0 -6.994106 -0.947384 -1.385881 4 8 0 -0.814749 0.224936 -1.275972 5 7 0 -2.101909 2.015408 0.698688 6 7 0 1.550927 -1.060915 0.252292 7 7 0 -1.836213 2.723539 -0.423185 8 7 0 -3.642088 3.569150 0.631622 9 7 0 8.616252 1.014737 -1.665552 10 6 0 -1.510496 -0.227553 -0.142385 11 6 0 -0.881038 -1.589880 0.279220 12 6 0 -1.350835 0.812441 0.994247 13 6 0 -2.997673 -0.432032 -0.467447 14 6 0 -0.814498 -2.562920 -0.902287 15 6 0 0.484311 -1.420827 0.894334 16 6 0 -3.942821 -0.785183 0.493549 17 6 0 -3.470371 -0.263542 -1.768791 18 6 0 2.651575 -0.990966 1.079625 19 6 0 -5.287141 -0.963917 0.218974 20 6 0 -4.810634 -0.433428 -2.097510 21 6 0 -3.185540 2.526002 1.302961 22 6 0 2.407047 -1.309665 2.386696 23 6 0 -5.697939 -0.780546 -1.092156 24 6 0 3.945297 -0.575424 0.504096 25 6 0 -2.786464 3.642805 -0.416285 26 6 0 5.143791 -0.717368 1.213517 27 6 0 3.978004 -0.023374 -0.781861 28 6 0 6.346650 -0.308204 0.660812 29 6 0 5.176108 0.387207 -1.344902 30 6 0 6.366444 0.247970 -0.623229 31 6 0 7.610794 0.671964 -1.200512 32 1 0 -1.537711 -2.008201 1.047576 33 1 0 -0.294338 1.072321 1.085261 34 1 0 -1.710226 0.424356 1.946362 35 1 0 -0.148932 -2.172576 -1.672748 36 1 0 -1.807667 -2.710415 -1.333192 37 1 0 -0.435140 -3.531216 -0.567378 38 1 0 -0.997098 1.175220 -1.371436 39 1 0 -2.754327 0.001183 -2.537044 40 1 0 -5.985200 -1.234282 1.000753 41 1 0 -5.166141 -0.300278 -3.111885 42 1 0 -3.593481 2.113642 2.214440 43 1 0 3.090654 -1.315273 3.222511 44 1 0 -2.856914 4.391248 -1.192055 45 1 0 5.146233 -1.162931 2.202315 46 1 0 3.049898 0.079727 -1.331653 47 1 0 7.271347 -0.422571 1.214915 48 1 0 5.194719 0.816566 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605398 4.266534 6.290537 0.000000 5 N 5.066720 3.481436 6.087459 2.960043 0.000000 6 N 2.560455 5.323809 8.701384 3.096034 4.796482 7 N 5.960376 4.621183 6.403617 2.830839 1.353013 8 N 7.148885 4.674400 5.975401 4.776665 2.188781 9 N 9.351761 12.796469 15.735673 9.472029 11.021341 10 C 3.851075 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368277 2.390936 3.829436 12 C 3.658197 2.931278 6.372480 2.405504 1.448654 13 C 5.009061 2.370808 4.132867 2.418775 2.855211 14 C 3.924391 4.149418 6.405573 2.812790 5.018131 15 C 1.746809 4.154139 7.832640 3.017669 4.305174 16 C 5.227564 1.353762 3.587325 3.733146 3.357730 17 C 6.243755 3.614425 3.609843 2.744778 3.626949 18 C 2.535818 6.239716 9.955891 4.363789 5.637287 19 C 6.533471 2.333978 2.342982 4.863180 4.387734 20 C 7.389967 4.108542 2.353320 4.132246 4.599208 21 C 5.931035 3.538621 5.813730 4.191235 1.341681 22 C 1.716823 5.997317 10.136333 5.113718 5.851168 23 C 7.488395 3.588989 1.339461 4.989021 4.894479 24 C 3.983694 7.611407 11.107696 5.144634 6.581715 25 C 7.093357 5.156901 6.301921 4.038385 2.088110 26 C 4.710919 8.714462 12.415245 6.526078 7.761010 27 C 4.967476 8.005179 11.027504 4.824551 6.581338 28 C 6.084588 9.979812 13.511968 7.437810 8.762349 29 C 6.286457 9.364400 12.243239 5.993451 7.732841 30 C 6.762838 10.273246 13.435580 7.210835 8.751246 31 C 8.194579 11.665093 14.695569 8.437732 9.987413 32 H 2.779035 2.381533 6.067890 3.302794 4.077925 33 H 3.339739 3.899865 7.421094 2.562092 2.075130 34 H 3.327041 2.309028 6.395694 3.350386 2.059503 35 H 4.385500 4.992471 6.959870 2.519684 5.193943 36 H 4.792730 3.969992 5.478156 3.099265 5.152526 37 H 3.834293 4.668214 7.096912 3.841210 5.928414 38 H 5.211154 4.581484 6.361585 0.972319 2.492376 39 H 6.448612 4.490774 4.494517 2.324291 3.866874 40 H 6.940280 2.571228 2.606957 5.834926 5.072640 41 H 8.342750 5.191402 2.596015 4.751950 5.410396 42 H 5.805419 3.106843 5.822065 4.844743 2.128835 43 H 2.454235 6.804456 11.093917 6.153111 6.665270 44 H 8.042141 6.160216 6.756842 4.640650 3.128827 45 H 4.446119 8.707984 12.661336 7.039742 8.055947 46 H 4.891284 7.368327 10.096530 3.867776 5.866026 47 H 6.788082 10.848351 14.510090 8.485796 9.698874 48 H 7.106961 9.826716 12.352721 6.131584 7.994552 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967696 2.255850 0.000000 9 N 7.609551 10.663841 12.730630 0.000000 10 C 3.197276 2.982262 4.422412 10.315733 0.000000 11 C 2.488973 4.473400 5.862011 10.038162 1.558814 12 C 3.532730 2.428375 3.602885 10.317862 1.548875 13 C 4.647932 3.362822 4.199128 11.764856 1.535959 14 C 3.030563 5.405561 6.924624 10.115397 2.552607 15 C 1.295926 4.929144 6.480436 8.866422 2.545181 16 C 5.505951 4.193963 4.366889 12.869800 2.575183 17 C 5.471198 3.661118 4.525594 12.154469 2.547077 18 C 1.378694 6.016329 7.784957 6.865582 4.404423 19 C 6.838837 5.091031 4.839956 14.169363 3.864693 20 C 6.810636 4.649406 4.983401 13.511663 3.841329 21 C 6.033573 2.199837 1.321850 12.262883 3.532260 22 C 2.313115 6.493644 7.967129 7.770314 4.786895 23 C 7.377819 5.257287 5.110557 14.437725 4.329266 24 C 2.456037 6.720779 8.646512 5.390158 5.504965 25 C 6.433112 1.322148 1.354853 11.768150 4.084457 26 C 3.735057 7.952301 9.793084 4.831895 6.808666 27 C 2.834902 6.440443 8.542246 4.834452 5.529400 28 C 4.871593 8.793507 10.714925 3.509022 7.898505 29 C 4.217822 7.448533 9.580813 3.511581 6.821631 30 C 5.066451 8.570417 10.619586 2.595381 7.905917 31 C 6.468037 9.698410 11.763408 1.159612 9.226414 32 H 3.327087 4.964030 5.975639 10.936278 2.141834 33 H 2.941009 2.716488 4.200877 9.325712 2.162367 34 H 3.963713 3.304068 3.917953 10.955848 2.197212 35 H 2.798408 5.327313 7.104905 9.326707 2.824709 36 H 4.063836 5.509698 6.830704 11.074534 2.769645 37 H 3.273945 6.411377 7.882722 10.188198 3.500171 38 H 3.758885 2.000146 4.091346 9.619186 1.934404 39 H 5.238669 3.566869 4.853756 11.448880 2.708104 40 H 7.575187 5.908133 5.357181 15.012317 4.726863 41 H 7.550844 5.240324 5.595449 13.920327 4.710303 42 H 6.355531 3.227542 2.150855 12.858441 3.921051 43 H 3.355244 7.340104 8.712067 7.736559 5.803123 44 H 7.158301 2.101011 2.148986 11.969067 4.924223 45 H 4.091360 8.411447 10.104170 5.634152 7.119311 46 H 2.461069 5.629311 7.798282 5.654204 4.722921 47 H 5.835866 9.773895 11.635168 3.488798 8.888255 48 H 4.850070 7.532961 9.720988 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908652 3.081562 0.000000 15 C 1.507025 2.892270 3.867347 2.493819 0.000000 16 C 3.173009 3.085692 1.393390 3.859418 4.490454 17 C 3.557831 3.644798 1.394751 3.618235 4.906226 18 C 3.671335 4.390768 5.883862 4.291000 2.217238 19 C 4.450752 4.387596 2.448620 4.880427 5.828768 20 C 4.735815 4.804306 2.438019 4.683204 6.161374 21 C 4.826930 2.529375 3.452478 6.031757 5.404835 22 C 3.915543 4.534746 6.174736 4.771416 2.436475 23 C 5.073286 5.078189 2.793414 5.202010 6.525054 24 C 4.936923 5.496857 7.012081 5.346373 3.584050 25 C 5.612073 3.472981 4.080628 6.529615 6.168960 26 C 6.158957 6.675969 8.318082 6.586646 4.723080 27 C 5.214416 5.678880 6.994707 5.425116 4.119271 28 C 7.350360 7.785775 9.413005 7.668707 5.971556 29 C 6.575383 6.946469 8.261463 6.692273 5.504191 30 C 7.531143 7.905141 9.390067 7.716535 6.299791 31 C 8.911609 9.227541 10.690920 9.029893 7.717183 32 H 1.093884 2.827328 2.628895 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175631 2.618880 34 H 2.743002 1.089171 2.866600 4.223855 3.054088 35 H 2.164646 4.179445 3.549305 1.090393 2.748824 36 H 2.171201 4.246903 2.712316 1.092620 3.446459 37 H 2.164334 4.705797 4.022624 1.092554 2.726855 38 H 3.222408 2.419338 2.720800 3.771888 3.750699 39 H 3.737918 3.885608 2.128409 3.606937 4.928006 40 H 5.167158 5.066207 3.424111 5.667715 6.473075 41 H 5.614692 5.714457 3.422377 5.379467 7.016625 42 H 4.981817 2.865564 3.745392 6.269527 5.555497 43 H 4.951031 5.405474 7.173815 5.815565 3.496365 44 H 6.468587 4.456013 4.879436 7.253680 7.021184 45 H 6.341023 6.897348 8.601455 6.865045 4.848797 46 H 4.564511 5.031216 6.130405 4.701223 3.713343 47 H 8.288518 8.712977 10.405921 8.628125 6.867543 48 H 7.040397 7.345941 8.495969 7.042672 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390403 8.129550 2.423753 0.000000 21 C 3.491786 4.159128 6.818420 4.215600 4.791905 22 C 6.646797 7.273684 1.367406 8.001192 8.542295 23 C 2.365359 2.384783 8.629907 1.386161 1.385113 24 C 7.890914 7.762436 1.475678 9.245006 9.135362 25 C 4.666052 4.190054 7.299441 5.280040 4.851748 26 C 9.115343 9.127097 2.510762 10.481137 10.494479 27 C 8.058939 7.517314 2.482092 9.366387 8.896024 28 C 10.301879 10.113302 3.780893 11.660629 11.493868 29 C 9.375994 8.681287 3.761776 10.665403 10.048625 30 C 10.420919 9.916496 4.270238 11.746660 11.294463 31 C 11.767717 11.135095 5.705981 13.078524 12.502735 32 H 2.754501 3.835483 4.311138 3.979363 4.804529 33 H 4.136650 4.474073 3.596608 5.461208 5.726625 34 H 2.925429 4.168175 4.666870 4.207790 5.167323 35 H 4.583808 3.832178 4.100560 5.607197 4.993649 36 H 3.406227 2.990236 5.353787 4.191206 3.845342 37 H 4.579311 4.618843 4.323575 5.545384 5.575172 38 H 3.999829 2.888773 4.900293 5.050721 4.202141 39 H 3.348938 1.083056 6.579394 3.865514 2.147202 40 H 2.151803 3.864851 8.640561 1.082387 3.408843 41 H 3.838072 2.163535 8.897330 3.398482 1.083084 42 H 3.389203 4.640290 7.065912 4.040017 5.153827 43 H 7.562936 8.310613 2.211318 8.906858 9.566118 44 H 5.551206 4.730330 8.029458 6.047710 5.283404 45 H 9.255997 9.530186 2.741044 10.622077 10.870136 46 H 7.278568 6.543916 2.668203 8.543995 7.914407 47 H 11.243195 11.149543 4.656573 12.609543 12.527831 48 H 9.700020 8.750825 4.629251 10.935671 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867595 0.000000 23 C 4.793954 8.835903 0.000000 24 C 7.817024 2.539588 9.776610 0.000000 25 C 2.088616 7.704299 5.338495 7.997323 0.000000 26 C 8.938971 3.035940 11.084369 1.399933 9.195450 27 C 7.884299 3.763271 9.710483 1.399827 7.702763 28 C 9.965326 4.416115 12.180646 2.421252 10.009215 29 C 9.027889 4.946908 10.939489 2.420815 8.652387 30 C 10.007000 5.211786 12.117223 2.794780 9.764398 31 C 11.236800 6.623738 13.388201 4.230548 10.841766 32 H 4.831103 4.224015 4.836640 5.693118 5.969601 33 H 3.243398 3.829500 6.113360 4.585556 3.882360 34 H 2.647156 4.489171 5.156185 5.921539 4.135070 35 H 6.336598 4.874087 5.750332 4.904310 6.507990 36 H 6.022283 5.793400 4.349334 6.405499 6.493240 37 H 6.910337 4.662603 5.961429 5.391938 7.551036 38 H 3.710295 5.646805 5.099111 5.568630 3.194233 39 H 4.615874 7.252677 3.371002 7.380106 4.214269 40 H 4.697782 8.506252 2.160709 9.964714 6.002157 41 H 5.603704 9.413098 2.143075 9.806596 5.336387 42 H 1.080393 6.910502 4.872232 8.184713 3.148067 43 H 7.604649 1.079786 9.805185 2.944074 8.506697 44 H 3.132450 8.545007 5.901598 8.591556 1.080254 45 H 9.156173 2.749303 11.340010 2.161333 9.637419 46 H 7.197649 4.021168 8.793298 2.144979 6.899025 47 H 10.865005 5.081479 13.177751 3.404590 10.970308 48 H 9.296427 5.885196 11.079639 3.404221 8.682648 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140806 8.074820 7.519128 8.387942 33 H 5.726490 4.789531 6.796229 6.025019 6.925642 34 H 6.986998 6.324526 8.191613 7.632521 8.477412 35 H 6.201699 4.737547 7.149403 5.917433 7.029272 36 H 7.666860 6.402980 8.731527 7.639929 8.721937 37 H 6.497215 5.641526 7.608478 6.888011 7.781191 38 H 6.926354 5.151297 7.762809 6.223354 7.459313 39 H 8.772872 6.957410 9.651414 8.028824 9.322664 40 H 11.143020 10.193599 12.371245 11.519814 12.545816 41 H 11.188286 9.440396 12.115183 10.514607 11.810779 42 H 9.238852 8.418554 10.348203 9.620560 10.522985 43 H 2.934096 4.300162 4.263567 5.301775 5.288124 44 H 9.792651 8.146978 10.498741 8.976923 10.127223 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238699 3.322199 0.000000 34 H 9.841013 2.599021 1.779351 0.000000 35 H 8.278150 3.058740 4.261117 4.720133 0.000000 36 H 10.008272 2.496806 4.737950 4.537815 1.776506 37 H 9.099706 2.478571 4.893220 4.857086 1.774729 38 H 8.624285 4.034606 2.557307 3.475648 3.466686 39 H 10.472440 4.285706 4.507769 4.622786 3.501474 40 H 13.904330 4.514565 6.141129 4.681951 6.487683 41 H 12.955643 5.777856 6.575297 6.168817 5.545178 42 H 11.801531 4.751563 3.639195 2.544053 6.734004 43 H 6.629021 5.160644 4.661182 5.263393 5.932406 44 H 11.108828 6.907184 4.771608 5.186597 7.116742 45 H 4.584772 6.835423 5.986983 7.042444 6.638845 46 H 4.601056 5.573718 4.243894 5.789899 3.927051 47 H 2.673484 8.952191 7.713048 9.051019 8.152401 48 H 2.675298 8.048724 6.475257 8.136751 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807583 0.000000 39 H 3.114191 4.662194 2.413475 0.000000 40 H 5.007799 6.207907 6.026122 4.947820 0.000000 41 H 4.500205 6.268640 4.752597 2.497632 4.296163 42 H 6.248708 7.041169 4.525522 5.267187 4.289749 43 H 6.833330 5.630709 6.634502 8.310796 9.344190 44 H 7.180142 8.307867 3.719399 4.592623 6.800086 45 H 7.953065 6.665711 7.481922 9.286309 11.196322 46 H 5.601860 5.076271 4.192835 5.928589 9.423361 47 H 9.703380 8.498835 8.809615 10.713118 13.283101 48 H 7.904877 7.330855 6.277399 7.993180 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055576 0.000000 43 H 10.456072 7.579666 0.000000 44 H 5.570340 4.163439 9.350206 0.000000 45 H 11.633140 9.333739 2.299872 10.316056 0.000000 46 H 8.415279 7.800389 4.763203 7.314310 4.292755 47 H 13.169178 11.201604 4.722876 11.469439 2.457479 48 H 10.449414 9.982967 6.317879 8.883996 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832993 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6398156745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5976448086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2803 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000097 -0.000001804 -0.000001196 2 9 0.000000057 -0.000001260 -0.000000434 3 9 -0.000000058 0.000000969 -0.000000174 4 8 -0.000000068 0.000000753 0.000000172 5 7 0.000000272 -0.000000540 0.000001843 6 7 0.000000370 -0.000000167 -0.000000578 7 7 0.000000090 0.000000392 0.000002291 8 7 -0.000000086 -0.000000432 0.000002644 9 7 -0.000000160 0.000001266 0.000000404 10 6 -0.000000038 0.000000048 0.000000137 11 6 -0.000000152 -0.000000079 -0.000000955 12 6 0.000000027 -0.000000579 0.000000636 13 6 -0.000000007 0.000000323 -0.000000522 14 6 0.000000000 0.000000487 -0.000001900 15 6 0.000000236 -0.000000686 -0.000000861 16 6 -0.000000069 -0.000000381 -0.000000081 17 6 0.000000015 0.000001187 0.000000210 18 6 -0.000000365 -0.000000605 -0.000001136 19 6 0.000000167 -0.000000171 -0.000000214 20 6 -0.000000202 0.000001447 0.000000083 21 6 0.000000122 -0.000001219 0.000001671 22 6 0.000000371 -0.000001861 -0.000000949 23 6 -0.000000037 0.000000826 -0.000000450 24 6 0.000000004 -0.000000316 -0.000000548 25 6 -0.000000286 0.000000243 0.000002890 26 6 0.000000116 -0.000000850 -0.000000735 27 6 -0.000000108 0.000000525 -0.000000227 28 6 -0.000000108 -0.000000611 -0.000000132 29 6 -0.000000259 0.000000867 0.000000151 30 6 -0.000000017 0.000000585 -0.000000238 31 6 0.000000122 0.000000771 0.000000048 32 1 0.000000113 -0.000000786 -0.000001247 33 1 0.000000071 -0.000000852 0.000000852 34 1 0.000000084 -0.000001400 0.000000450 35 1 -0.000000061 0.000001174 -0.000001431 36 1 -0.000000008 0.000000944 -0.000001721 37 1 -0.000000049 0.000000397 -0.000002382 38 1 -0.000000137 0.000000930 0.000000953 39 1 -0.000000050 0.000001771 0.000000267 40 1 0.000000015 -0.000000731 -0.000000476 41 1 -0.000000176 0.000002175 0.000000108 42 1 0.000000040 -0.000001482 0.000001749 43 1 0.000000192 -0.000002293 -0.000001013 44 1 -0.000000055 0.000000832 0.000003320 45 1 0.000000123 -0.000001560 -0.000001004 46 1 0.000000028 0.000000892 0.000000003 47 1 0.000000128 -0.000000825 -0.000000574 48 1 -0.000000110 0.000001684 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000101 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= 1.18D-11 DEPred=-1.25D-11 R=-9.48D-01 Trust test=-9.48D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.76968683D-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= 2.86041142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 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0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 0.00000 -0.00001 -0.00001 0.00401 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93237 -0.00000 0.00000 -0.00002 -0.00002 -2.93239 D90 0.21104 -0.00000 0.00000 -0.00002 -0.00002 0.21102 D91 0.22475 -0.00000 0.00000 -0.00002 -0.00002 0.22473 D92 -2.91503 -0.00000 0.00000 -0.00002 -0.00002 -2.91505 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000029 0.000004 NO Predicted change in Energy=-4.740109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716890 2.594890 2 9 0 -3.549010 -0.961856 1.776670 3 9 0 -6.994116 -0.947312 -1.385848 4 8 0 -0.814745 0.224915 -1.275981 5 7 0 -2.101888 2.015399 0.698683 6 7 0 1.550926 -1.060928 0.252291 7 7 0 -1.836185 2.723537 -0.423184 8 7 0 -3.642106 3.569103 0.631581 9 7 0 8.616235 1.014800 -1.665532 10 6 0 -1.510489 -0.227566 -0.142387 11 6 0 -0.881039 -1.589895 0.279217 12 6 0 -1.350814 0.812432 0.994240 13 6 0 -2.997668 -0.432030 -0.467442 14 6 0 -0.814501 -2.562936 -0.902291 15 6 0 0.484312 -1.420848 0.894332 16 6 0 -3.942817 -0.785160 0.493562 17 6 0 -3.470371 -0.263539 -1.768784 18 6 0 2.651574 -0.990984 1.079622 19 6 0 -5.287141 -0.963870 0.218996 20 6 0 -4.810639 -0.433401 -2.097494 21 6 0 -3.185549 2.525964 1.302928 22 6 0 2.407051 -1.309700 2.386690 23 6 0 -5.697944 -0.780497 -1.092133 24 6 0 3.945294 -0.575430 0.504096 25 6 0 -2.786459 3.642780 -0.416305 26 6 0 5.143787 -0.717355 1.213523 27 6 0 3.978000 -0.023385 -0.781864 28 6 0 6.346642 -0.308176 0.660823 29 6 0 5.176100 0.387210 -1.344900 30 6 0 6.366435 0.247994 -0.623221 31 6 0 7.610781 0.672006 -1.200498 32 1 0 -1.537712 -2.008213 1.047573 33 1 0 -0.294316 1.072309 1.085244 34 1 0 -1.710198 0.424351 1.946359 35 1 0 -0.148923 -2.172598 -1.672745 36 1 0 -1.807668 -2.710417 -1.333204 37 1 0 -0.435158 -3.531237 -0.567378 38 1 0 -0.997087 1.175200 -1.371446 39 1 0 -2.754325 0.001172 -2.537041 40 1 0 -5.985202 -1.234217 1.000780 41 1 0 -5.166150 -0.300249 -3.111868 42 1 0 -3.593503 2.113596 2.214397 43 1 0 3.090659 -1.315315 3.222504 44 1 0 -2.856907 4.391223 -1.192075 45 1 0 5.146230 -1.162913 2.202324 46 1 0 3.049895 0.079700 -1.331660 47 1 0 7.271339 -0.422527 1.214931 48 1 0 5.194710 0.816566 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743275 4.676589 0.000000 4 O 4.605405 4.266533 6.290533 0.000000 5 N 5.066729 3.481417 6.087432 2.960046 0.000000 6 N 2.560455 5.323805 8.701388 3.096031 4.796469 7 N 5.960387 4.621174 6.403601 2.830850 1.353013 8 N 7.148898 4.674342 5.975282 4.776647 2.188782 9 N 9.351761 12.796448 15.735665 9.472014 11.021292 10 C 3.851079 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123278 6.368286 2.390935 3.829435 12 C 3.658205 2.931272 6.372470 2.405505 1.448653 13 C 5.009062 2.370808 4.132866 2.418774 2.855203 14 C 3.924386 4.149437 6.405600 2.812784 5.018131 15 C 1.746807 4.154140 7.832646 3.017672 4.305172 16 C 5.227566 1.353762 3.587325 3.733145 3.357712 17 C 6.243756 3.614426 3.609843 2.744775 3.626941 18 C 2.535818 6.239709 9.955892 4.363788 5.637274 19 C 6.533473 2.333978 2.342981 4.863177 4.387708 20 C 7.389970 4.108542 2.353320 4.132243 4.599192 21 C 5.931046 3.538562 5.813634 4.191218 1.341681 22 C 1.716824 5.997314 10.136336 5.113724 5.851169 23 C 7.488398 3.588989 1.339461 4.989017 4.894454 24 C 3.983694 7.611397 11.107695 5.144628 6.581692 25 C 7.093369 5.156868 6.301852 4.038379 2.088110 26 C 4.710919 8.714449 12.415244 6.526071 7.760980 27 C 4.967477 8.005167 11.027500 4.824542 6.581314 28 C 6.084588 9.979797 13.511965 7.437800 8.762312 29 C 6.286457 9.364385 12.243234 5.993439 7.732810 30 C 6.762838 10.273230 13.435575 7.210824 8.751209 31 C 8.194578 11.665075 14.695563 8.437718 9.987369 32 H 2.779034 2.381546 6.067899 3.302794 4.077926 33 H 3.339757 3.899863 7.421084 2.562091 2.075131 34 H 3.327041 2.309024 6.395690 3.350386 2.059502 35 H 4.385489 4.992489 6.959907 2.519685 5.193946 36 H 4.792729 3.970019 5.478189 3.099249 5.152521 37 H 3.834287 4.668228 7.096935 3.841208 5.928412 38 H 5.211163 4.581479 6.361574 0.972319 2.492380 39 H 6.448611 4.490773 4.494518 2.324285 3.866872 40 H 6.940284 2.571229 2.606955 5.834924 5.072612 41 H 8.342753 5.191403 2.596015 4.751947 5.410381 42 H 5.805433 3.106765 5.821949 4.844724 2.128837 43 H 2.454236 6.804453 11.093918 6.153118 6.665274 44 H 8.042154 6.160187 6.756775 4.640646 3.128827 45 H 4.446119 8.707973 12.661337 7.039737 8.055918 46 H 4.891284 7.368317 10.096526 3.867768 5.866012 47 H 6.788082 10.848335 14.510088 8.485787 9.698834 48 H 7.106961 9.826701 12.352714 6.131571 7.994521 6 7 8 9 10 6 N 0.000000 7 N 5.123570 0.000000 8 N 6.967685 2.255851 0.000000 9 N 7.609551 10.663784 12.730597 0.000000 10 C 3.197269 2.982270 4.422387 10.315715 0.000000 11 C 2.488973 4.473407 5.861988 10.038161 1.558813 12 C 3.532714 2.428374 3.602884 10.317820 1.548875 13 C 4.647929 3.362828 4.199074 11.764841 1.535959 14 C 3.030566 5.405569 6.924594 10.115409 2.552608 15 C 1.295926 4.929146 6.480430 8.866422 2.545180 16 C 5.505950 4.193958 4.366816 12.869784 2.575182 17 C 5.471197 3.661124 4.525526 12.154458 2.547076 18 C 1.378693 6.016317 7.784956 6.865582 4.404416 19 C 6.838837 5.091018 4.839856 14.169349 3.864692 20 C 6.810638 4.649403 4.983308 13.511655 3.841328 21 C 6.033559 2.199837 1.321850 12.262849 3.532235 22 C 2.313114 6.493646 7.967146 7.770313 4.786895 23 C 7.377821 5.257275 5.110449 14.437714 4.329265 24 C 2.456036 6.720754 8.646504 5.390158 5.504954 25 C 6.433102 1.322149 1.354852 11.768104 4.084447 26 C 3.735058 7.952267 9.793073 4.831895 6.808654 27 C 2.834899 6.440417 8.542236 4.834452 5.529388 28 C 4.871594 8.793464 10.714907 3.509023 7.898491 29 C 4.217820 7.448498 9.580797 3.511581 6.821617 30 C 5.066451 8.570373 10.619566 2.595381 7.905902 31 C 6.468037 9.698359 11.763382 1.159612 9.226397 32 H 3.327088 4.964038 5.975615 10.936279 2.141834 33 H 2.940992 2.716481 4.200891 9.325663 2.162367 34 H 3.963692 3.304067 3.917954 10.955802 2.197212 35 H 2.798403 5.327325 7.104884 9.326711 2.824714 36 H 4.063836 5.509701 6.830659 11.074540 2.769641 37 H 3.273960 6.411385 7.882692 10.188233 3.500171 38 H 3.758878 2.000158 4.091334 9.619156 1.934404 39 H 5.238665 3.566881 4.853705 11.448869 2.708101 40 H 7.575189 5.908116 5.357078 15.012303 4.726863 41 H 7.550848 5.240321 5.595356 13.920322 4.710303 42 H 6.355519 3.227543 2.150853 12.858417 3.921023 43 H 3.355243 7.340107 8.712092 7.736557 5.803125 44 H 7.158292 2.101010 2.148986 11.969018 4.924216 45 H 4.091361 8.411415 10.104160 5.634152 7.119301 46 H 2.461065 5.629296 7.798277 5.654204 4.722910 47 H 5.835867 9.773849 11.635148 3.488799 8.888241 48 H 4.850068 7.532926 9.720970 3.493037 7.133042 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532057 3.908653 3.081570 0.000000 15 C 1.507025 2.892267 3.867348 2.493819 0.000000 16 C 3.173016 3.085686 1.393390 3.859437 4.490456 17 C 3.557832 3.644796 1.394750 3.618243 4.906228 18 C 3.671334 4.390753 5.883857 4.291001 2.217237 19 C 4.450761 4.387587 2.448619 4.880452 5.828772 20 C 4.735821 4.804301 2.438018 4.683220 6.161379 21 C 4.826908 2.529374 3.452425 6.031729 5.404827 22 C 3.915544 4.534744 6.174736 4.771414 2.436475 23 C 5.073294 5.078181 2.793413 5.202033 6.525059 24 C 4.936922 5.496832 7.012074 5.346377 3.584049 25 C 5.612064 3.472979 4.080601 6.529603 6.168958 26 C 6.158959 6.675940 8.318073 6.586655 4.723080 27 C 5.214412 5.678855 6.994698 5.425116 4.119270 28 C 7.350360 7.785741 9.412995 7.668718 5.971556 29 C 6.575380 6.946438 8.261451 6.692276 5.504189 30 C 7.531142 7.905106 9.390055 7.716544 6.299791 31 C 8.911608 9.227502 10.690906 9.029904 7.717183 32 H 1.093884 2.827334 2.628897 2.152376 2.111176 33 H 2.842754 1.091791 3.461501 4.175631 2.618882 34 H 2.743001 1.089171 2.866602 4.223856 3.054079 35 H 2.164646 4.179445 3.549321 1.090393 2.748818 36 H 2.171201 4.246902 2.712322 1.092620 3.446459 37 H 2.164334 4.705798 4.022627 1.092554 2.726859 38 H 3.222407 2.419338 2.720797 3.771883 3.750701 39 H 3.737915 3.885606 2.128407 3.606934 4.928005 40 H 5.167170 5.066198 3.424111 5.667744 6.473081 41 H 5.614697 5.714453 3.422377 5.379483 7.016630 42 H 4.981790 2.865565 3.745330 6.269493 5.555488 43 H 4.951032 5.405474 7.173816 5.815562 3.496365 44 H 6.468580 4.456012 4.879414 7.253670 7.021183 45 H 6.341026 6.897321 8.601449 6.865057 4.848799 46 H 4.564506 5.031198 6.130397 4.701217 3.713341 47 H 8.288520 8.712941 10.405911 8.628139 6.867544 48 H 7.040393 7.345911 8.495957 7.042672 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369284 0.000000 18 C 6.623581 6.791230 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755072 1.390404 8.129551 2.423753 0.000000 21 C 3.491714 4.159070 6.818416 4.215511 4.791829 22 C 6.646796 7.273685 1.367406 8.001193 8.542298 23 C 2.365359 2.384782 8.629906 1.386162 1.385113 24 C 7.890906 7.762432 1.475678 9.245000 9.135360 25 C 4.666013 4.190020 7.299436 5.279985 4.851696 26 C 9.115334 9.127092 2.510762 10.481131 10.494478 27 C 8.058930 7.517307 2.482092 9.366380 8.896020 28 C 10.301867 10.113295 3.780892 11.660620 11.493865 29 C 9.375982 8.681279 3.761775 10.665393 10.048620 30 C 10.420907 9.916488 4.270238 11.746650 11.294457 31 C 11.767702 11.135085 5.705981 13.078511 12.502728 32 H 2.754509 3.835483 4.311137 3.979373 4.804533 33 H 4.136646 4.474069 3.596592 5.461201 5.726619 34 H 2.925427 4.168176 4.666847 4.207786 5.167323 35 H 4.583831 3.832199 4.100551 5.607227 4.993678 36 H 3.406252 2.990238 5.353786 4.191239 3.845358 37 H 4.579324 4.618846 4.323588 5.545403 5.575184 38 H 3.999824 2.888768 4.900287 5.050712 4.202133 39 H 3.348938 1.083057 6.579390 3.865515 2.147203 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838073 2.163536 8.897332 3.398483 1.083084 42 H 3.389112 4.640223 7.065912 4.039905 5.153739 43 H 7.562935 8.310614 2.211319 8.906858 9.566121 44 H 5.551173 4.730301 8.029454 6.047659 5.283356 45 H 9.255989 9.530182 2.741045 10.622073 10.870136 46 H 7.278561 6.543910 2.668203 8.543989 7.914403 47 H 11.243183 11.149536 4.656573 12.609534 12.527828 48 H 9.700008 8.750815 4.629251 10.935659 10.086047 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793864 8.835905 0.000000 24 C 7.817014 2.539588 9.776607 0.000000 25 C 2.088615 7.704309 5.338434 7.997308 0.000000 26 C 8.938957 3.035938 11.084366 1.399934 9.195429 27 C 7.884286 3.763273 9.710478 1.399827 7.702747 28 C 9.965306 4.416113 12.180641 2.421252 10.009186 29 C 9.027870 4.946909 10.939482 2.420815 8.652362 30 C 10.006978 5.211785 12.117216 2.794780 9.764367 31 C 11.236773 6.623737 13.388192 4.230548 10.841728 32 H 4.831080 4.224016 4.836648 5.693118 5.969593 33 H 3.243413 3.829505 6.113352 4.585528 3.882364 34 H 2.647157 4.489160 5.156182 5.921510 4.135070 35 H 6.336577 4.874075 5.750365 4.904304 6.507985 36 H 6.022244 5.793399 4.349362 6.405499 6.493216 37 H 6.910309 4.662606 5.961447 5.391958 7.551024 38 H 3.710284 5.646810 5.099101 5.568617 3.194229 39 H 4.615830 7.252676 3.371003 7.380100 4.214245 40 H 4.697692 8.506253 2.160709 9.964710 6.002099 41 H 5.603630 9.413102 2.143075 9.806596 5.336334 42 H 1.080393 6.910519 4.872124 8.184708 3.148066 43 H 7.604669 1.079786 9.805186 2.944075 8.506713 44 H 3.132449 8.545018 5.901540 8.591541 1.080254 45 H 9.156160 2.749298 11.340009 2.161333 9.637399 46 H 7.197640 4.021171 8.793293 2.144979 6.899017 47 H 10.864983 5.081476 13.177746 3.404591 10.970276 48 H 9.296407 5.885198 11.079630 3.404221 8.682622 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786868 1.386017 2.424182 0.000000 30 C 2.408401 2.409033 1.399460 1.398964 0.000000 31 C 3.720737 3.722355 2.454246 2.455532 1.435769 32 H 6.807076 6.140803 8.074822 7.519126 8.387942 33 H 5.726457 4.789501 6.796190 6.024982 6.925601 34 H 6.986963 6.324497 8.191573 7.632487 8.477372 35 H 6.201697 4.737539 7.149404 5.917429 7.029272 36 H 7.666866 6.402973 8.731534 7.639924 8.721940 37 H 6.497243 5.641541 7.608509 6.888031 7.781219 38 H 6.926338 5.151281 7.762788 6.223332 7.459290 39 H 8.772866 6.957402 9.651406 8.028815 9.322655 40 H 11.143015 10.193592 12.371237 11.519805 12.545807 41 H 11.188287 9.440394 12.115182 10.514604 11.810777 42 H 9.238845 8.418546 10.348191 9.620548 10.522971 43 H 2.934092 4.300165 4.263563 5.301777 5.288123 44 H 9.792629 8.146962 10.498710 8.976897 10.127190 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238654 3.322209 0.000000 34 H 9.840970 2.599026 1.779351 0.000000 35 H 8.278152 3.058740 4.261111 4.720131 0.000000 36 H 10.008276 2.496811 4.737947 4.537819 1.776506 37 H 9.099738 2.478567 4.893223 4.857085 1.774729 38 H 8.624258 4.034607 2.557304 3.475648 3.466687 39 H 10.472430 4.285701 4.507763 4.622786 3.501486 40 H 13.904319 4.514579 6.141122 4.681947 6.487715 41 H 12.955639 5.777859 6.575290 6.168817 5.545208 42 H 11.801511 4.751533 3.639217 2.544058 6.733979 43 H 6.629020 5.160645 4.661189 5.263384 5.932393 44 H 11.108787 6.907177 4.771609 5.186596 7.116739 45 H 4.584772 6.835427 5.986954 7.042409 6.638845 46 H 4.601056 5.573713 4.243871 5.789877 3.927037 47 H 2.673485 8.952195 7.713007 9.050977 8.152405 48 H 2.675298 8.048721 6.475221 8.136718 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969449 4.807581 0.000000 39 H 3.114177 4.662190 2.413470 0.000000 40 H 5.007837 6.207931 6.026113 4.947821 0.000000 41 H 4.500217 6.268652 4.752589 2.497635 4.296163 42 H 6.248662 7.041133 4.525509 5.267136 4.289632 43 H 6.833330 5.630711 6.634509 8.310796 9.344190 44 H 7.180120 8.307857 3.719397 4.592604 6.800031 45 H 7.953076 6.665740 7.481908 9.286304 11.196319 46 H 5.601846 5.076277 4.192823 5.928581 9.423356 47 H 9.703391 8.498870 8.809593 10.713111 13.283093 48 H 7.904869 7.330873 6.277376 7.993170 11.847291 41 42 43 44 45 41 H 0.000000 42 H 6.055491 0.000000 43 H 10.456076 7.579692 0.000000 44 H 5.570289 4.163437 9.350221 0.000000 45 H 11.633142 9.333734 2.299862 10.316035 0.000000 46 H 8.415277 7.800384 4.763207 7.314303 4.292755 47 H 13.169178 11.201591 4.722870 11.469404 2.457479 48 H 10.449410 9.982952 6.317883 8.883969 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833014 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6427453971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6005743429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1296 818. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000540 -0.000001993 -0.000001013 2 9 0.000000224 -0.000001368 -0.000000203 3 9 -0.000000003 0.000000953 -0.000000310 4 8 -0.000000098 0.000001147 0.000000477 5 7 -0.000000287 -0.000000297 0.000001111 6 7 -0.000000395 -0.000000142 -0.000001003 7 7 -0.000000125 0.000000184 0.000001949 8 7 -0.000000087 -0.000000653 0.000002867 9 7 0.000000039 0.000001074 0.000000277 10 6 0.000000111 0.000000090 -0.000000378 11 6 0.000000226 -0.000000458 -0.000001141 12 6 0.000000067 -0.000000846 0.000000903 13 6 0.000000024 0.000000222 0.000000642 14 6 -0.000000131 0.000000848 -0.000001388 15 6 -0.000000294 -0.000000543 -0.000001210 16 6 0.000000098 -0.000000363 -0.000000938 17 6 -0.000000269 0.000001267 -0.000000162 18 6 0.000000696 -0.000001046 -0.000000226 19 6 -0.000000272 -0.000000207 -0.000000491 20 6 0.000000084 0.000001491 -0.000000089 21 6 0.000000025 -0.000000588 0.000002635 22 6 -0.000000198 -0.000001404 -0.000001113 23 6 -0.000000194 0.000000613 0.000000181 24 6 0.000000012 -0.000000424 -0.000000534 25 6 0.000000544 0.000000266 0.000002571 26 6 -0.000000154 -0.000000862 -0.000000672 27 6 0.000000066 0.000000479 0.000000115 28 6 0.000000335 -0.000000254 -0.000000889 29 6 0.000000080 0.000001095 -0.000000134 30 6 -0.000000142 0.000000169 0.000000239 31 6 -0.000000193 0.000001038 0.000000231 32 1 -0.000000049 -0.000000701 -0.000001309 33 1 -0.000000002 -0.000000672 0.000000824 34 1 0.000000157 -0.000001407 0.000000480 35 1 -0.000000096 0.000001143 -0.000001485 36 1 -0.000000128 0.000000895 -0.000001802 37 1 0.000000027 0.000000344 -0.000002424 38 1 0.000000050 0.000000912 0.000000968 39 1 -0.000000278 0.000001740 0.000000124 40 1 0.000000116 -0.000000739 -0.000000535 41 1 -0.000000134 0.000002162 0.000000142 42 1 0.000000189 -0.000001804 0.000001720 43 1 0.000000102 -0.000002300 -0.000001035 44 1 -0.000000111 0.000000796 0.000003306 45 1 0.000000127 -0.000001558 -0.000001029 46 1 -0.000000179 0.000000985 -0.000000094 47 1 -0.000000020 -0.000000884 -0.000000646 48 1 -0.000000101 0.000001595 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000125 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= 1.23D-11 DEPred=-4.74D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.14689018D-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= 2.86040942D-03 Quartic linear search produced a step of -0.61121. Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64460 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 -0.00000 0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03111 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 -0.00000 0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 0.00000 -3.13960 D3 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 -0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 -0.00000 -0.00000 0.00000 0.00000 -0.74549 D7 1.36991 0.00000 0.00000 0.00000 0.00000 1.36991 D8 3.03580 0.00000 0.00002 0.00000 0.00002 3.03581 D9 0.01144 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 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 0.000017 0.000004 NO Predicted change in Energy=-3.479192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716867 2.594897 2 9 0 -3.549016 -0.961879 1.776661 3 9 0 -6.994109 -0.947349 -1.385871 4 8 0 -0.814745 0.224927 -1.275972 5 7 0 -2.101902 2.015403 0.698686 6 7 0 1.550927 -1.060922 0.252292 7 7 0 -1.836200 2.723536 -0.423184 8 7 0 -3.642095 3.569131 0.631602 9 7 0 8.616243 1.014765 -1.665547 10 6 0 -1.510493 -0.227560 -0.142384 11 6 0 -0.881038 -1.589887 0.279222 12 6 0 -1.350830 0.812436 0.994248 13 6 0 -2.997670 -0.432032 -0.467445 14 6 0 -0.814500 -2.562928 -0.902285 15 6 0 0.484312 -1.420836 0.894335 16 6 0 -3.942820 -0.785178 0.493552 17 6 0 -3.470369 -0.263538 -1.768788 18 6 0 2.651575 -0.990974 1.079624 19 6 0 -5.287141 -0.963900 0.218980 20 6 0 -4.810634 -0.433412 -2.097505 21 6 0 -3.185546 2.525987 1.302945 22 6 0 2.407050 -1.309678 2.386694 23 6 0 -5.697941 -0.780524 -1.092149 24 6 0 3.945296 -0.575427 0.504095 25 6 0 -2.786459 3.642794 -0.416295 26 6 0 5.143790 -0.717363 1.213518 27 6 0 3.978002 -0.023379 -0.781863 28 6 0 6.346647 -0.308192 0.660814 29 6 0 5.176103 0.387208 -1.344903 30 6 0 6.366440 0.247981 -0.623228 31 6 0 7.610788 0.671983 -1.200509 32 1 0 -1.537711 -2.008206 1.047578 33 1 0 -0.294333 1.072315 1.085263 34 1 0 -1.710222 0.424353 1.946362 35 1 0 -0.148932 -2.172585 -1.672746 36 1 0 -1.807669 -2.710421 -1.333190 37 1 0 -0.435144 -3.531225 -0.567375 38 1 0 -0.997090 1.175212 -1.371435 39 1 0 -2.754324 0.001184 -2.537041 40 1 0 -5.985201 -1.234259 1.000760 41 1 0 -5.166142 -0.300257 -3.111879 42 1 0 -3.593495 2.113624 2.214419 43 1 0 3.090658 -1.315288 3.222509 44 1 0 -2.856906 4.391237 -1.192066 45 1 0 5.146233 -1.162923 2.202317 46 1 0 3.049896 0.079715 -1.331656 47 1 0 7.271344 -0.422552 1.214919 48 1 0 5.194713 0.816566 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066724 3.481433 6.087444 2.960043 0.000000 6 N 2.560455 5.323807 8.701386 3.096031 4.796479 7 N 5.960379 4.621184 6.403608 2.830841 1.353013 8 N 7.148892 4.674385 5.975349 4.776656 2.188781 9 N 9.351761 12.796462 15.735667 9.472020 11.021321 10 C 3.851076 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123271 6.368283 2.390936 3.829436 12 C 3.658201 2.931277 6.372473 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855206 14 C 3.924390 4.149420 6.405585 2.812789 5.018130 15 C 1.746809 4.154140 7.832645 3.017668 4.305174 16 C 5.227567 1.353762 3.587325 3.733146 3.357724 17 C 6.243757 3.614426 3.609843 2.744778 3.626941 18 C 2.535818 6.239714 9.955893 4.363786 5.637283 19 C 6.533475 2.333978 2.342982 4.863180 4.387723 20 C 7.389971 4.108542 2.353320 4.132246 4.599196 21 C 5.931042 3.538605 5.813687 4.191227 1.341681 22 C 1.716823 5.997318 10.136337 5.113717 5.851169 23 C 7.488400 3.588989 1.339461 4.989020 4.894465 24 C 3.983694 7.611405 11.107695 5.144628 6.581708 25 C 7.093361 5.156895 6.301890 4.038380 2.088110 26 C 4.710919 8.714459 12.415245 6.526072 7.761000 27 C 4.967476 8.005175 11.027500 4.824544 6.581329 28 C 6.084588 9.979808 13.511966 7.437802 8.762335 29 C 6.286457 9.364395 12.243235 5.993442 7.732829 30 C 6.762838 10.273241 13.435576 7.210827 8.751232 31 C 8.194579 11.665087 14.695564 8.437723 9.987396 32 H 2.779035 2.381535 6.067897 3.302794 4.077925 33 H 3.339743 3.899864 7.421088 2.562094 2.075130 34 H 3.327046 2.309026 6.395687 3.350386 2.059502 35 H 4.385498 4.992472 6.959881 2.519683 5.193942 36 H 4.792729 3.969995 5.478171 3.099264 5.152524 37 H 3.834290 4.668216 7.096927 3.841209 5.928413 38 H 5.211155 4.581483 6.361581 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324290 3.866868 40 H 6.940285 2.571228 2.606957 5.834925 5.072629 41 H 8.342754 5.191402 2.596015 4.751950 5.410384 42 H 5.805429 3.106820 5.822012 4.844735 2.128836 43 H 2.454235 6.804457 11.093920 6.153110 6.665273 44 H 8.042145 6.160211 6.756813 4.640646 3.128827 45 H 4.446119 8.707982 12.661338 7.039737 8.055938 46 H 4.891284 7.368323 10.096526 3.867769 5.866021 47 H 6.788082 10.848346 14.510089 8.485789 9.698859 48 H 7.106960 9.826710 12.352714 6.131576 7.994540 6 7 8 9 10 6 N 0.000000 7 N 5.123575 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663814 12.730614 0.000000 10 C 3.197273 2.982264 4.422402 10.315725 0.000000 11 C 2.488973 4.473402 5.862002 10.038162 1.558814 12 C 3.532727 2.428374 3.602885 10.317848 1.548875 13 C 4.647931 3.362824 4.199107 11.764848 1.535959 14 C 3.030564 5.405563 6.924612 10.115403 2.552607 15 C 1.295926 4.929143 6.480435 8.866422 2.545180 16 C 5.505951 4.193963 4.366864 12.869793 2.575183 17 C 5.471198 3.661116 4.525562 12.154461 2.547077 18 C 1.378694 6.016323 7.784957 6.865582 4.404420 19 C 6.838838 5.091027 4.839918 14.169356 3.864693 20 C 6.810637 4.649401 4.983358 13.511656 3.841329 21 C 6.033570 2.199837 1.321850 12.262869 3.532251 22 C 2.313114 6.493643 7.967137 7.770314 4.786894 23 C 7.377820 5.257280 5.110510 14.437718 4.329266 24 C 2.456036 6.720766 8.646509 5.390158 5.504960 25 C 6.433107 1.322148 1.354853 11.768126 4.084453 26 C 3.735057 7.952285 9.793081 4.831895 6.808660 27 C 2.834901 6.440429 8.542241 4.834452 5.529394 28 C 4.871594 8.793487 10.714917 3.509023 7.898499 29 C 4.217821 7.448516 9.580805 3.511581 6.821625 30 C 5.066451 8.570396 10.619576 2.595381 7.905910 31 C 6.468037 9.698385 11.763395 1.159612 9.226406 32 H 3.327088 4.964033 5.975630 10.936279 2.141834 33 H 2.941007 2.716486 4.200883 9.325697 2.162368 34 H 3.963711 3.304068 3.917954 10.955836 2.197212 35 H 2.798408 5.327314 7.104893 9.326712 2.824709 36 H 4.063837 5.509702 6.830688 11.074539 2.769645 37 H 3.273947 6.411379 7.882711 10.188210 3.500171 38 H 3.758880 2.000148 4.091339 9.619169 1.934404 39 H 5.238668 3.566868 4.853729 11.448871 2.708104 40 H 7.575189 5.908128 5.357144 15.012311 4.726863 41 H 7.550846 5.240317 5.595403 13.920320 4.710303 42 H 6.355530 3.227542 2.150854 12.858434 3.921040 43 H 3.355244 7.340102 8.712078 7.736558 5.803123 44 H 7.158295 2.101011 2.148986 11.969039 4.924220 45 H 4.091360 8.411432 10.104167 5.634152 7.119307 46 H 2.461067 5.629302 7.798278 5.654204 4.722916 47 H 5.835867 9.773874 11.635160 3.488798 8.888248 48 H 4.850069 7.532943 9.720978 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085689 1.393390 3.859423 4.490455 17 C 3.557834 3.644796 1.394750 3.618240 4.906228 18 C 3.671335 4.390765 5.883860 4.291000 2.217237 19 C 4.450756 4.387591 2.448620 4.880435 5.828771 20 C 4.735820 4.804302 2.438019 4.683213 6.161377 21 C 4.826923 2.529375 3.452457 6.031746 5.404835 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073290 5.078183 2.793414 5.202020 6.525057 24 C 4.936922 5.496850 7.012078 5.346375 3.584050 25 C 5.612070 3.472980 4.080618 6.529610 6.168958 26 C 6.158958 6.675960 8.318078 6.586650 4.723080 27 C 5.214414 5.678873 6.994702 5.425116 4.119271 28 C 7.350360 7.785765 9.413000 7.668712 5.971556 29 C 6.575382 6.946459 8.261456 6.692275 5.504190 30 C 7.531143 7.905130 9.390061 7.716539 6.299791 31 C 8.911609 9.227528 10.690913 9.029898 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618882 34 H 2.743003 1.089171 2.866598 4.223856 3.054089 35 H 2.164646 4.179445 3.549307 1.090393 2.748823 36 H 2.171201 4.246903 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726855 38 H 3.222407 2.419338 2.720800 3.771887 3.750698 39 H 3.737920 3.885605 2.128408 3.606940 4.928007 40 H 5.167163 5.066202 3.424111 5.667724 6.473079 41 H 5.614697 5.714453 3.422377 5.379477 7.016629 42 H 4.981807 2.865564 3.745366 6.269514 5.555497 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468584 4.456013 4.879428 7.253675 7.021182 45 H 6.341025 6.897340 8.601453 6.865050 4.848798 46 H 4.564509 5.031212 6.130400 4.701221 3.713342 47 H 8.288519 8.712966 10.405916 8.628131 6.867543 48 H 7.040395 7.345932 8.495962 7.042672 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791231 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491761 4.159101 6.818421 4.215565 4.791869 22 C 6.646798 7.273685 1.367406 8.001195 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890911 7.762433 1.475678 9.245004 9.135360 25 C 4.666040 4.190036 7.299438 5.280021 4.851722 26 C 9.115340 9.127094 2.510762 10.481136 10.494478 27 C 8.058935 7.517309 2.482092 9.366383 8.896020 28 C 10.301875 10.113297 3.780892 11.660626 11.493865 29 C 9.375988 8.681281 3.761776 10.665397 10.048619 30 C 10.420914 9.916490 4.270238 11.746655 11.294458 31 C 11.767710 11.135088 5.705981 13.078518 12.502729 32 H 2.754504 3.835486 4.311138 3.979369 4.804534 33 H 4.136648 4.474071 3.596604 5.461204 5.726622 34 H 2.925426 4.168171 4.666868 4.207784 5.167318 35 H 4.583811 3.832183 4.100559 5.607204 4.993657 36 H 3.406232 2.990243 5.353787 4.191216 3.845354 37 H 4.579316 4.618849 4.323577 5.545393 5.575182 38 H 3.999829 2.888771 4.900287 5.050718 4.202138 39 H 3.348938 1.083056 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389168 4.640258 7.065918 4.039971 5.153785 43 H 7.562937 8.310613 2.211318 8.906861 9.566121 44 H 5.551197 4.730314 8.029453 6.047692 5.283380 45 H 9.255995 9.530184 2.741044 10.622078 10.870136 46 H 7.278564 6.543910 2.668203 8.543991 7.914402 47 H 11.243191 11.149538 4.656573 12.609540 12.527828 48 H 9.700014 8.750817 4.629251 10.935664 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793915 8.835905 0.000000 24 C 7.817023 2.539588 9.776609 0.000000 25 C 2.088616 7.704301 5.338469 7.997314 0.000000 26 C 8.938968 3.035939 11.084368 1.399933 9.195439 27 C 7.884295 3.763271 9.710479 1.399827 7.702753 28 C 9.965321 4.416114 12.180643 2.421252 10.009200 29 C 9.027882 4.946908 10.939484 2.420815 8.652373 30 C 10.006992 5.211785 12.117218 2.794780 9.764381 31 C 11.236790 6.623737 13.388195 4.230548 10.841746 32 H 4.831095 4.224016 4.836647 5.693119 5.969598 33 H 3.243403 3.829501 6.113355 4.585549 3.882362 34 H 2.647156 4.489173 5.156179 5.921535 4.135070 35 H 6.336587 4.874085 5.750341 4.904310 6.507984 36 H 6.022269 5.793400 4.349347 6.405500 6.493232 37 H 6.910327 4.662603 5.961441 5.391943 7.551030 38 H 3.710289 5.646803 5.099107 5.568620 3.194229 39 H 4.615851 7.252676 3.371002 7.380102 4.214253 40 H 4.697748 8.506255 2.160709 9.964714 6.002137 41 H 5.603667 9.413101 2.143075 9.806594 5.336358 42 H 1.080393 6.910515 4.872184 8.184716 3.148067 43 H 7.604660 1.079786 9.805188 2.944074 8.506701 44 H 3.132450 8.545009 5.901573 8.591546 1.080254 45 H 9.156171 2.749301 11.340011 2.161333 9.637409 46 H 7.197646 4.021168 8.793294 2.144979 6.899019 47 H 10.864998 5.081478 13.177749 3.404591 10.970292 48 H 9.296419 5.885197 11.079632 3.404221 8.682632 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807075 6.140805 8.074821 7.519127 8.387942 33 H 5.726480 4.789524 6.796217 6.025010 6.925630 34 H 6.986991 6.324521 8.191605 7.632514 8.477403 35 H 6.201701 4.737546 7.149407 5.917434 7.029274 36 H 7.666863 6.402979 8.731531 7.639929 8.721940 37 H 6.497223 5.641528 7.608487 6.888016 7.781199 38 H 6.926343 5.151287 7.762796 6.223341 7.459299 39 H 8.772868 6.957404 9.651408 8.028816 9.322656 40 H 11.143020 10.193596 12.371243 11.519810 12.545813 41 H 11.188285 9.440392 12.115180 10.514602 11.810774 42 H 9.238855 8.418554 10.348203 9.620558 10.522983 43 H 2.934095 4.300163 4.263565 5.301775 5.288123 44 H 9.792637 8.146966 10.498723 8.976906 10.127203 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238686 3.322201 0.000000 34 H 9.841003 2.599022 1.779351 0.000000 35 H 8.278154 3.058740 4.261118 4.720133 0.000000 36 H 10.008276 2.496806 4.737952 4.537815 1.776506 37 H 9.099716 2.478571 4.893221 4.857087 1.774729 38 H 8.624269 4.034606 2.557307 3.475648 3.466685 39 H 10.472432 4.285708 4.507767 4.622784 3.501477 40 H 13.904326 4.514572 6.141125 4.681945 6.487690 41 H 12.955637 5.777862 6.575293 6.168812 5.545188 42 H 11.801526 4.751552 3.639202 2.544054 6.733992 43 H 6.629020 5.160645 4.661183 5.263396 5.932404 44 H 11.108804 6.907181 4.771609 5.186596 7.116736 45 H 4.584772 6.835425 5.986974 7.042438 6.638848 46 H 4.601056 5.573716 4.243891 5.789896 3.927047 47 H 2.673484 8.952193 7.713035 9.051010 8.152406 48 H 2.675298 8.048723 6.475249 8.136744 6.159146 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807582 0.000000 39 H 3.114195 4.662198 2.413473 0.000000 40 H 5.007809 6.207917 6.026120 4.947820 0.000000 41 H 4.500218 6.268652 4.752594 2.497633 4.296163 42 H 6.248689 7.041156 4.525515 5.267161 4.289703 43 H 6.833330 5.630708 6.634500 8.310796 9.344193 44 H 7.180136 8.307862 3.719396 4.592608 6.800068 45 H 7.953070 6.665720 7.481912 9.286306 11.196324 46 H 5.601857 5.076270 4.192826 5.928582 9.423358 47 H 9.703386 8.498846 8.809602 10.713113 13.283100 48 H 7.904876 7.330859 6.277386 7.993172 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055534 0.000000 43 H 10.456075 7.579682 0.000000 44 H 5.570312 4.163439 9.350208 0.000000 45 H 11.633140 9.333743 2.299869 10.316044 0.000000 46 H 8.415275 7.800390 4.763204 7.314302 4.292755 47 H 13.169176 11.201604 4.722874 11.469419 2.457479 48 H 10.449407 9.982963 6.317880 8.883978 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410073257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988363868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000002 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2285 2025. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000123 -0.000001837 -0.000001261 2 9 0.000000067 -0.000001281 -0.000000430 3 9 -0.000000087 0.000000940 -0.000000243 4 8 -0.000000098 0.000000829 0.000000263 5 7 0.000000215 -0.000000358 0.000001803 6 7 -0.000000042 -0.000000134 -0.000000751 7 7 -0.000000020 0.000000350 0.000002092 8 7 0.000000031 -0.000000527 0.000002728 9 7 -0.000000057 0.000001196 0.000000348 10 6 0.000000019 -0.000000016 0.000000007 11 6 0.000000037 -0.000000174 -0.000000996 12 6 0.000000004 -0.000000783 0.000000695 13 6 -0.000000036 0.000000283 -0.000000160 14 6 -0.000000040 0.000000598 -0.000001709 15 6 0.000000037 -0.000000653 -0.000000918 16 6 0.000000016 -0.000000359 -0.000000228 17 6 -0.000000062 0.000001223 0.000000103 18 6 0.000000023 -0.000000754 -0.000000764 19 6 0.000000028 -0.000000162 -0.000000317 20 6 -0.000000136 0.000001443 0.000000013 21 6 -0.000000063 -0.000001041 0.000001883 22 6 0.000000142 -0.000001760 -0.000000917 23 6 -0.000000020 0.000000763 -0.000000243 24 6 0.000000054 -0.000000357 -0.000000540 25 6 -0.000000083 0.000000279 0.000002802 26 6 0.000000156 -0.000000815 -0.000000685 27 6 -0.000000016 0.000000547 -0.000000226 28 6 0.000000007 -0.000000405 -0.000000590 29 6 0.000000088 0.000000927 0.000000163 30 6 0.000000054 0.000000471 -0.000000127 31 6 -0.000000309 0.000000779 0.000000256 32 1 0.000000087 -0.000000770 -0.000001283 33 1 0.000000055 -0.000000774 0.000000790 34 1 0.000000139 -0.000001383 0.000000469 35 1 -0.000000057 0.000001155 -0.000001448 36 1 -0.000000062 0.000000940 -0.000001764 37 1 -0.000000040 0.000000380 -0.000002408 38 1 -0.000000077 0.000000978 0.000000944 39 1 -0.000000114 0.000001747 0.000000201 40 1 0.000000055 -0.000000729 -0.000000494 41 1 -0.000000153 0.000002155 0.000000118 42 1 0.000000118 -0.000001557 0.000001756 43 1 0.000000180 -0.000002298 -0.000001016 44 1 -0.000000073 0.000000816 0.000003323 45 1 0.000000106 -0.000001567 -0.000001001 46 1 -0.000000092 0.000000916 -0.000000042 47 1 0.000000032 -0.000000849 -0.000000597 48 1 -0.000000137 0.000001627 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000036 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= -4.77D-11 DEPred=-3.48D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.72159110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 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0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 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0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.267178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716888 2.594890 2 9 0 -3.549011 -0.961854 1.776669 3 9 0 -6.994114 -0.947323 -1.385852 4 8 0 -0.814746 0.224920 -1.275981 5 7 0 -2.101891 2.015402 0.698684 6 7 0 1.550926 -1.060925 0.252290 7 7 0 -1.836191 2.723538 -0.423185 8 7 0 -3.642106 3.569108 0.631589 9 7 0 8.616238 1.014790 -1.665533 10 6 0 -1.510490 -0.227562 -0.142388 11 6 0 -0.881039 -1.589891 0.279217 12 6 0 -1.350816 0.812435 0.994241 13 6 0 -2.997669 -0.432029 -0.467443 14 6 0 -0.814501 -2.562932 -0.902291 15 6 0 0.484312 -1.420845 0.894331 16 6 0 -3.942818 -0.785160 0.493561 17 6 0 -3.470371 -0.263541 -1.768786 18 6 0 2.651575 -0.990982 1.079622 19 6 0 -5.287141 -0.963874 0.218994 20 6 0 -4.810638 -0.433407 -2.097497 21 6 0 -3.185548 2.525969 1.302934 22 6 0 2.407050 -1.309698 2.386690 23 6 0 -5.697944 -0.780505 -1.092136 24 6 0 3.945295 -0.575429 0.504096 25 6 0 -2.786464 3.642783 -0.416302 26 6 0 5.143788 -0.717356 1.213523 27 6 0 3.978001 -0.023385 -0.781864 28 6 0 6.346644 -0.308179 0.660822 29 6 0 5.176102 0.387209 -1.344900 30 6 0 6.366437 0.247991 -0.623222 31 6 0 7.610784 0.672001 -1.200499 32 1 0 -1.537713 -2.008210 1.047573 33 1 0 -0.294318 1.072313 1.085245 34 1 0 -1.710199 0.424353 1.946359 35 1 0 -0.148926 -2.172594 -1.672747 36 1 0 -1.807669 -2.710416 -1.333202 37 1 0 -0.435156 -3.531233 -0.567380 38 1 0 -0.997089 1.175205 -1.371445 39 1 0 -2.754325 0.001170 -2.537043 40 1 0 -5.985201 -1.234222 1.000778 41 1 0 -5.166148 -0.300259 -3.111871 42 1 0 -3.593497 2.113602 2.214406 43 1 0 3.090659 -1.315315 3.222504 44 1 0 -2.856915 4.391225 -1.192072 45 1 0 5.146230 -1.162914 2.202324 46 1 0 3.049897 0.079702 -1.331660 47 1 0 7.271340 -0.422531 1.214930 48 1 0 5.194713 0.816564 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743274 4.676589 0.000000 4 O 4.605406 4.266533 6.290534 0.000000 5 N 5.066731 3.481416 6.087436 2.960046 0.000000 6 N 2.560455 5.323805 8.701387 3.096032 4.796470 7 N 5.960389 4.621171 6.403602 2.830848 1.353013 8 N 7.148899 4.674344 5.975298 4.776649 2.188782 9 N 9.351760 12.796451 15.735667 9.472017 11.021299 10 C 3.851080 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123279 6.368284 2.390936 3.829435 12 C 3.658207 2.931272 6.372473 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418774 2.855204 14 C 3.924386 4.149436 6.405594 2.812786 5.018131 15 C 1.746808 4.154141 7.832645 3.017672 4.305173 16 C 5.227567 1.353762 3.587325 3.733145 3.357713 17 C 6.243756 3.614426 3.609843 2.744776 3.626944 18 C 2.535818 6.239710 9.955892 4.363790 5.637277 19 C 6.533473 2.333978 2.342982 4.863178 4.387711 20 C 7.389969 4.108542 2.353320 4.132244 4.599196 21 C 5.931047 3.538565 5.813649 4.191221 1.341681 22 C 1.716823 5.997315 10.136335 5.113725 5.851171 23 C 7.488397 3.588989 1.339461 4.989018 4.894458 24 C 3.983695 7.611398 11.107695 5.144630 6.581696 25 C 7.093371 5.156867 6.301859 4.038379 2.088110 26 C 4.710919 8.714451 12.415245 6.526073 7.760984 27 C 4.967477 8.005169 11.027501 4.824545 6.581319 28 C 6.084588 9.979799 13.511965 7.437802 8.762317 29 C 6.286458 9.364388 12.243236 5.993442 7.732815 30 C 6.762838 10.273232 13.435576 7.210826 8.751214 31 C 8.194578 11.665077 14.695564 8.437720 9.987376 32 H 2.779034 2.381546 6.067895 3.302794 4.077924 33 H 3.339760 3.899863 7.421086 2.562090 2.075130 34 H 3.327042 2.309025 6.395693 3.350386 2.059502 35 H 4.385491 4.992488 6.959900 2.519685 5.193945 36 H 4.792728 3.970017 5.478182 3.099253 5.152522 37 H 3.834286 4.668229 7.096930 3.841209 5.928413 38 H 5.211165 4.581478 6.361575 0.972319 2.492379 39 H 6.448612 4.490773 4.494518 2.324287 3.866876 40 H 6.940284 2.571229 2.606956 5.834924 5.072614 41 H 8.342752 5.191403 2.596015 4.751948 5.410387 42 H 5.805431 3.106771 5.821969 4.844727 2.128836 43 H 2.454235 6.804453 11.093918 6.153119 6.665277 44 H 8.042156 6.160185 6.756779 4.640646 3.128827 45 H 4.446119 8.707975 12.661337 7.039739 8.055922 46 H 4.891285 7.368319 10.096528 3.867770 5.866016 47 H 6.788082 10.848337 14.510088 8.485789 9.698839 48 H 7.106961 9.826703 12.352716 6.131574 7.994527 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967686 2.255851 0.000000 9 N 7.609551 10.663795 12.730605 0.000000 10 C 3.197269 2.982268 4.422390 10.315717 0.000000 11 C 2.488973 4.473406 5.861990 10.038161 1.558813 12 C 3.532715 2.428374 3.602884 10.317825 1.548875 13 C 4.647929 3.362825 4.199079 11.764843 1.535959 14 C 3.030567 5.405568 6.924597 10.115408 2.552608 15 C 1.295926 4.929147 6.480431 8.866422 2.545180 16 C 5.505950 4.193955 4.366821 12.869786 2.575183 17 C 5.471197 3.661123 4.525537 12.154460 2.547076 18 C 1.378694 6.016322 7.784958 6.865581 4.404418 19 C 6.838837 5.091017 4.839866 14.169351 3.864692 20 C 6.810637 4.649404 4.983323 13.511657 3.841328 21 C 6.033560 2.199837 1.321850 12.262855 3.532239 22 C 2.313115 6.493650 7.967146 7.770313 4.786896 23 C 7.377820 5.257275 5.110462 14.437717 4.329265 24 C 2.456036 6.720760 8.646507 5.390157 5.504956 25 C 6.433105 1.322148 1.354853 11.768115 4.084447 26 C 3.735058 7.952274 9.793076 4.831894 6.808656 27 C 2.834900 6.440425 8.542241 4.834451 5.529390 28 C 4.871594 8.793473 10.714911 3.509022 7.898493 29 C 4.217820 7.448507 9.580803 3.511581 6.821619 30 C 5.066451 8.570383 10.619571 2.595380 7.905904 31 C 6.468036 9.698369 11.763388 1.159612 9.226399 32 H 3.327088 4.964036 5.975616 10.936279 2.141834 33 H 2.940993 2.716483 4.200889 9.325668 2.162367 34 H 3.963692 3.304068 3.917954 10.955806 2.197212 35 H 2.798406 5.327324 7.104886 9.326713 2.824713 36 H 4.063837 5.509700 6.830664 11.074541 2.769642 37 H 3.273958 6.411384 7.882695 10.188228 3.500171 38 H 3.758880 2.000156 4.091336 9.619162 1.934404 39 H 5.238666 3.566883 4.853716 11.448872 2.708102 40 H 7.575189 5.908115 5.357086 15.012305 4.726863 41 H 7.550847 5.240323 5.595372 13.920324 4.710303 42 H 6.355518 3.227543 2.150853 12.858419 3.921026 43 H 3.355244 7.340112 8.712092 7.736558 5.803126 44 H 7.158295 2.101010 2.148986 11.969032 4.924215 45 H 4.091362 8.411422 10.104162 5.634151 7.119303 46 H 2.461065 5.629303 7.798281 5.654204 4.722912 47 H 5.835868 9.773858 11.635152 3.488798 8.888242 48 H 4.850068 7.532935 9.720977 3.493037 7.133044 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081568 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173016 3.085687 1.393390 3.859435 4.490456 17 C 3.557831 3.644798 1.394750 3.618239 4.906227 18 C 3.671335 4.390755 5.883858 4.291001 2.217237 19 C 4.450760 4.387589 2.448620 4.880448 5.828771 20 C 4.735818 4.804304 2.438019 4.683215 6.161377 21 C 4.826911 2.529374 3.452432 6.031733 5.404828 22 C 3.915544 4.534746 6.174736 4.771414 2.436475 23 C 5.073292 5.078183 2.793414 5.202028 6.525057 24 C 4.936922 5.496835 7.012075 5.346378 3.584050 25 C 5.612065 3.472980 4.080602 6.529604 6.168959 26 C 6.158959 6.675943 8.318075 6.586655 4.723081 27 C 5.214413 5.678858 6.994700 5.425116 4.119270 28 C 7.350361 7.785745 9.412996 7.668718 5.971556 29 C 6.575381 6.946442 8.261453 6.692277 5.504190 30 C 7.531143 7.905110 9.390057 7.716544 6.299791 31 C 8.911608 9.227506 10.690908 9.029903 7.717183 32 H 1.093884 2.827332 2.628895 2.152376 2.111176 33 H 2.842755 1.091791 3.461501 4.175632 2.618883 34 H 2.743001 1.089171 2.866603 4.223856 3.054079 35 H 2.164646 4.179445 3.549318 1.090393 2.748819 36 H 2.171201 4.246903 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726858 38 H 3.222407 2.419338 2.720797 3.771885 3.750702 39 H 3.737913 3.885609 2.128408 3.606931 4.928004 40 H 5.167169 5.066199 3.424111 5.667740 6.473080 41 H 5.614694 5.714455 3.422377 5.379476 7.016628 42 H 4.981792 2.865564 3.745339 6.269497 5.555487 43 H 4.951032 5.405476 7.173816 5.815562 3.496365 44 H 6.468580 4.456012 4.879414 7.253670 7.021185 45 H 6.341027 6.897324 8.601450 6.865057 4.848799 46 H 4.564506 5.031201 6.130398 4.701217 3.713341 47 H 8.288520 8.712945 10.405912 8.628138 6.867544 48 H 7.040393 7.345915 8.495959 7.042673 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791230 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755072 1.390404 8.129551 2.423753 0.000000 21 C 3.491722 4.159081 6.818417 4.215522 4.791843 22 C 6.646797 7.273686 1.367406 8.001193 8.542297 23 C 2.365359 2.384782 8.629907 1.386162 1.385113 24 C 7.890908 7.762433 1.475679 9.245001 9.135361 25 C 4.666014 4.190025 7.299440 5.279988 4.851703 26 C 9.115335 9.127093 2.510762 10.481132 10.494478 27 C 8.058932 7.517309 2.482092 9.366381 8.896021 28 C 10.301869 10.113296 3.780893 11.660622 11.493866 29 C 9.375984 8.681281 3.761776 10.665395 10.048621 30 C 10.420909 9.916490 4.270238 11.746652 11.294459 31 C 11.767704 11.135087 5.705981 13.078513 12.502730 32 H 2.754507 3.835480 4.311138 3.979371 4.804530 33 H 4.136647 4.474071 3.596596 5.461202 5.726621 34 H 2.925429 4.168178 4.666848 4.207788 5.167325 35 H 4.583828 3.832193 4.100554 5.607222 4.993670 36 H 3.406249 2.990235 5.353787 4.191234 3.845352 37 H 4.579323 4.618843 4.323586 5.545401 5.575179 38 H 3.999824 2.888770 4.900290 5.050713 4.202135 39 H 3.348938 1.083057 6.579391 3.865515 2.147203 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838073 2.163536 8.897331 3.398483 1.083084 42 H 3.389123 4.640235 7.065911 4.039920 5.153755 43 H 7.562935 8.310614 2.211319 8.906858 9.566121 44 H 5.551172 4.730304 8.029459 6.047660 5.283361 45 H 9.255991 9.530183 2.741045 10.622074 10.870136 46 H 7.278562 6.543912 2.668203 8.543991 7.914404 47 H 11.243185 11.149537 4.656573 12.609535 12.527828 48 H 9.700010 8.750818 4.629251 10.935662 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867607 0.000000 23 C 4.793878 8.835904 0.000000 24 C 7.817016 2.539588 9.776608 0.000000 25 C 2.088615 7.704312 5.338440 7.997313 0.000000 26 C 8.938958 3.035938 11.084367 1.399933 9.195435 27 C 7.884290 3.763273 9.710479 1.399827 7.702753 28 C 9.965309 4.416113 12.180642 2.421252 10.009193 29 C 9.027874 4.946909 10.939484 2.420815 8.652370 30 C 10.006981 5.211785 12.117217 2.794780 9.764375 31 C 11.236776 6.623737 13.388194 4.230547 10.841737 32 H 4.831081 4.224016 4.836645 5.693119 5.969592 33 H 3.243411 3.829507 6.113354 4.585532 3.882364 34 H 2.647157 4.489161 5.156185 5.921511 4.135070 35 H 6.336580 4.874078 5.750358 4.904307 6.507985 36 H 6.022250 5.793399 4.349357 6.405500 6.493218 37 H 6.910313 4.662604 5.961443 5.391956 7.551024 38 H 3.710286 5.646812 5.099102 5.568621 3.194229 39 H 4.615841 7.252677 3.371003 7.380102 4.214252 40 H 4.697701 8.506253 2.160709 9.964711 6.002101 41 H 5.603646 9.413101 2.143075 9.806597 5.336344 42 H 1.080393 6.910516 4.872142 8.184707 3.148066 43 H 7.604668 1.079786 9.805186 2.944075 8.506716 44 H 3.132449 8.545022 5.901544 8.591548 1.080254 45 H 9.156161 2.749299 11.340009 2.161333 9.637404 46 H 7.197644 4.021171 8.793295 2.144979 6.899024 47 H 10.864985 5.081476 13.177747 3.404590 10.970283 48 H 9.296412 5.885198 11.079632 3.404221 8.682631 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720736 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140804 8.074822 7.519127 8.387942 33 H 5.726461 4.789505 6.796195 6.024987 6.925606 34 H 6.986965 6.324499 8.191576 7.632490 8.477375 35 H 6.201701 4.737542 7.149407 5.917432 7.029274 36 H 7.666867 6.402976 8.731535 7.639927 8.721941 37 H 6.497240 5.641538 7.608506 6.888028 7.781216 38 H 6.926342 5.151286 7.762793 6.223338 7.459295 39 H 8.772868 6.957405 9.651408 8.028817 9.322657 40 H 11.143016 10.193593 12.371238 11.519806 12.545808 41 H 11.188288 9.440395 12.115183 10.514606 11.810778 42 H 9.238844 8.418547 10.348190 9.620549 10.522971 43 H 2.934093 4.300166 4.263564 5.301777 5.288124 44 H 9.792636 8.146971 10.498719 8.976907 10.127201 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238659 3.322209 0.000000 34 H 9.840973 2.599025 1.779351 0.000000 35 H 8.278154 3.058740 4.261113 4.720131 0.000000 36 H 10.008277 2.496810 4.737949 4.537819 1.776506 37 H 9.099734 2.478568 4.893223 4.857085 1.774729 38 H 8.624263 4.034606 2.557303 3.475648 3.466687 39 H 10.472433 4.285699 4.507766 4.622789 3.501480 40 H 13.904320 4.514577 6.141123 4.681949 6.487711 41 H 12.955640 5.777855 6.575292 6.168820 5.545200 42 H 11.801512 4.751535 3.639213 2.544056 6.733981 43 H 6.629020 5.160645 4.661192 5.263385 5.932396 44 H 11.108799 6.907175 4.771609 5.186596 7.116739 45 H 4.584772 6.835428 5.986958 7.042411 6.638848 46 H 4.601056 5.573714 4.243875 5.789879 3.927040 47 H 2.673484 8.952195 7.713012 9.050980 8.152407 48 H 2.675298 8.048721 6.475225 8.136721 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807582 0.000000 39 H 3.114175 4.662187 2.413474 0.000000 40 H 5.007832 6.207929 6.026113 4.947820 0.000000 41 H 4.500211 6.268646 4.752592 2.497634 4.296163 42 H 6.248668 7.041137 4.525511 5.267148 4.289647 43 H 6.833329 5.630708 6.634512 8.310797 9.344190 44 H 7.180121 8.307857 3.719397 4.592609 6.800031 45 H 7.953077 6.665738 7.481911 9.286305 11.196320 46 H 5.601849 5.076275 4.192828 5.928584 9.423357 47 H 9.703391 8.498866 8.809598 10.713113 13.283094 48 H 7.904871 7.330870 6.277382 7.993173 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055508 0.000000 43 H 10.456075 7.579688 0.000000 44 H 5.570296 4.163438 9.350226 0.000000 45 H 11.633142 9.333731 2.299863 10.316042 0.000000 46 H 8.415278 7.800385 4.763208 7.314310 4.292756 47 H 13.169179 11.201589 4.722871 11.469414 2.457479 48 H 10.449412 9.982955 6.317883 8.883980 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833011 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6422883738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6001173429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1296 818. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000318 -0.000001876 -0.000001013 2 9 0.000000165 -0.000001352 -0.000000328 3 9 -0.000000068 0.000000925 -0.000000303 4 8 -0.000000076 0.000001010 0.000000373 5 7 -0.000000217 -0.000000480 0.000001335 6 7 -0.000000112 -0.000000227 -0.000000869 7 7 -0.000000215 0.000000085 0.000001983 8 7 0.000000096 -0.000000417 0.000002874 9 7 -0.000000108 0.000001074 0.000000311 10 6 0.000000014 0.000000166 -0.000000215 11 6 0.000000101 -0.000000338 -0.000001086 12 6 0.000000042 -0.000000791 0.000000747 13 6 -0.000000032 0.000000258 0.000000324 14 6 -0.000000075 0.000000769 -0.000001515 15 6 -0.000000048 -0.000000607 -0.000001131 16 6 0.000000134 -0.000000355 -0.000000664 17 6 -0.000000173 0.000001282 -0.000000034 18 6 0.000000402 -0.000000900 -0.000000516 19 6 -0.000000163 -0.000000258 -0.000000475 20 6 -0.000000001 0.000001497 -0.000000038 21 6 0.000000090 -0.000000820 0.000002322 22 6 -0.000000062 -0.000001501 -0.000001137 23 6 -0.000000072 0.000000642 0.000000060 24 6 -0.000000025 -0.000000399 -0.000000558 25 6 0.000000289 0.000000346 0.000002671 26 6 -0.000000165 -0.000000895 -0.000000708 27 6 -0.000000054 0.000000499 0.000000113 28 6 0.000000181 -0.000000470 -0.000000529 29 6 -0.000000206 0.000001040 -0.000000112 30 6 -0.000000175 0.000000257 0.000000132 31 6 0.000000302 0.000001088 0.000000042 32 1 -0.000000010 -0.000000753 -0.000001264 33 1 0.000000049 -0.000000742 0.000000846 34 1 0.000000106 -0.000001389 0.000000486 35 1 -0.000000094 0.000001161 -0.000001477 36 1 -0.000000100 0.000000903 -0.000001774 37 1 0.000000017 0.000000363 -0.000002411 38 1 0.000000009 0.000000913 0.000000946 39 1 -0.000000212 0.000001817 0.000000191 40 1 0.000000095 -0.000000779 -0.000000519 41 1 -0.000000148 0.000002193 0.000000142 42 1 0.000000149 -0.000001699 0.000001762 43 1 0.000000118 -0.000002269 -0.000001017 44 1 -0.000000083 0.000000821 0.000003319 45 1 0.000000134 -0.000001552 -0.000001031 46 1 -0.000000100 0.000000989 -0.000000036 47 1 0.000000074 -0.000000891 -0.000000625 48 1 -0.000000092 0.000001660 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000000926 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 0.000000112 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 3.18D-11 DEPred=-1.27D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.60251686D-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= 2.86040966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60536 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89516 R20 2.84787 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61946 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61749 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92482 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05703 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00001 0.00001 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 0.00000 0.00000 0.00001 0.00001 1.36992 D8 3.03580 0.00000 0.00000 0.00004 0.00004 3.03583 D9 0.01144 0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03238 0.00000 0.00000 0.00002 0.00002 -1.03236 D11 1.05128 0.00000 0.00000 0.00002 0.00002 1.05130 D12 3.11690 -0.00000 0.00000 0.00002 0.00002 3.11692 D13 1.96472 0.00000 0.00000 0.00007 0.00007 1.96479 D14 -2.23480 0.00000 0.00000 0.00007 0.00007 -2.23473 D15 -0.16919 0.00000 0.00000 0.00007 0.00007 -0.16912 D16 -0.01773 -0.00000 0.00000 0.00001 0.00001 -0.01773 D17 3.12858 0.00000 0.00000 -0.00000 -0.00000 3.12858 D18 -3.02687 -0.00000 0.00000 -0.00004 -0.00004 -3.02691 D19 0.11944 -0.00000 0.00000 -0.00005 -0.00005 0.11940 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D21 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D22 0.00117 -0.00000 0.00000 -0.00001 -0.00001 0.00116 D23 -3.12669 -0.00000 0.00000 -0.00001 -0.00001 -3.12669 D24 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D25 3.13410 -0.00000 0.00000 0.00001 0.00001 3.13411 D26 0.01536 0.00000 0.00000 -0.00001 -0.00001 0.01535 D27 -3.13120 -0.00000 0.00000 0.00000 0.00000 -3.13119 D28 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D29 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D30 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D31 1.26151 -0.00000 0.00000 -0.00001 -0.00001 1.26150 D32 -2.97533 -0.00000 0.00000 -0.00001 -0.00001 -2.97534 D33 -2.97621 0.00000 0.00000 -0.00001 -0.00001 -2.97622 D34 -0.80892 0.00000 0.00000 -0.00001 -0.00001 -0.80893 D35 1.23743 0.00000 0.00000 -0.00001 -0.00001 1.23742 D36 1.19003 -0.00000 0.00000 -0.00001 -0.00001 1.19002 D37 -2.92586 -0.00000 0.00000 -0.00001 -0.00001 -2.92587 D38 -0.87952 -0.00000 0.00000 -0.00001 -0.00001 -0.87952 D39 1.23620 -0.00000 0.00000 -0.00001 -0.00001 1.23618 D40 -0.84765 0.00000 0.00000 -0.00001 -0.00001 -0.84767 D41 -2.95396 0.00000 0.00000 -0.00001 -0.00001 -2.95397 D42 -2.99277 -0.00000 0.00000 -0.00001 -0.00001 -2.99278 D43 1.20657 0.00000 0.00000 -0.00001 -0.00001 1.20656 D44 -0.89973 0.00000 0.00000 -0.00001 -0.00001 -0.89975 D45 -0.88383 -0.00000 0.00000 -0.00002 -0.00002 -0.88385 D46 -2.96768 -0.00000 0.00000 -0.00002 -0.00002 -2.96769 D47 1.20920 -0.00000 0.00000 -0.00002 -0.00002 1.20919 D48 -3.05981 -0.00000 0.00000 -0.00003 -0.00003 -3.05984 D49 0.07818 -0.00000 0.00000 -0.00002 -0.00002 0.07816 D50 1.16153 -0.00000 0.00000 -0.00003 -0.00003 1.16151 D51 -1.98367 -0.00000 0.00000 -0.00002 -0.00002 -1.98369 D52 -0.95683 -0.00000 0.00000 -0.00002 -0.00002 -0.95686 D53 2.18115 -0.00000 0.00000 -0.00002 -0.00002 2.18114 D54 1.11782 0.00000 0.00000 -0.00001 -0.00001 1.11781 D55 -0.98360 0.00000 0.00000 -0.00001 -0.00001 -0.98362 D56 -3.07331 0.00000 0.00000 -0.00001 -0.00001 -3.07332 D57 -1.06846 -0.00000 0.00000 -0.00001 -0.00001 -1.06847 D58 3.11330 -0.00000 0.00000 -0.00001 -0.00001 3.11329 D59 1.02359 -0.00000 0.00000 -0.00001 -0.00001 1.02358 D60 -3.12315 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D61 1.05861 -0.00000 0.00000 -0.00001 -0.00001 1.05860 D62 -1.03109 -0.00000 0.00000 -0.00001 -0.00001 -1.03110 D63 1.92895 -0.00000 0.00000 -0.00002 -0.00002 1.92893 D64 -1.21813 -0.00000 0.00000 -0.00002 -0.00002 -1.21815 D65 -2.17667 -0.00000 0.00000 -0.00002 -0.00002 -2.17669 D66 0.95945 -0.00000 0.00000 -0.00002 -0.00002 0.95942 D67 -0.10595 -0.00000 0.00000 -0.00002 -0.00002 -0.10597 D68 3.03017 -0.00000 0.00000 -0.00002 -0.00002 3.03015 D69 -0.00166 0.00000 0.00000 0.00001 0.00001 -0.00165 D70 3.13336 0.00000 0.00000 0.00001 0.00001 3.13337 D71 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D72 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00476 D73 -3.13549 -0.00000 0.00000 -0.00001 -0.00001 -3.13550 D74 0.01409 -0.00000 0.00000 -0.00001 -0.00001 0.01409 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13088 -0.00000 0.00000 0.00000 0.00000 -3.13088 D77 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00001 0.00001 0.00402 D86 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93239 0.00000 0.00000 0.00003 0.00003 -2.93236 D90 0.21102 0.00000 0.00000 0.00003 0.00003 0.21105 D91 0.22473 0.00000 0.00000 0.00003 0.00003 0.22476 D92 -2.91505 0.00000 0.00000 0.00003 0.00003 -2.91502 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00815 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.853825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716832 2.594902 2 9 0 -3.549016 -0.961926 1.776650 3 9 0 -6.994105 -0.947406 -1.385888 4 8 0 -0.814752 0.224943 -1.275967 5 7 0 -2.101919 2.015410 0.698688 6 7 0 1.550928 -1.060909 0.252293 7 7 0 -1.836216 2.723539 -0.423185 8 7 0 -3.642082 3.569168 0.631623 9 7 0 8.616261 1.014706 -1.665563 10 6 0 -1.510501 -0.227552 -0.142382 11 6 0 -0.881037 -1.589876 0.279222 12 6 0 -1.350849 0.812442 0.994252 13 6 0 -2.997675 -0.432037 -0.467447 14 6 0 -0.814494 -2.562915 -0.902286 15 6 0 0.484312 -1.420817 0.894336 16 6 0 -3.942821 -0.785211 0.493543 17 6 0 -3.470376 -0.263529 -1.768788 18 6 0 2.651575 -0.990955 1.079627 19 6 0 -5.287139 -0.963952 0.218967 20 6 0 -4.810638 -0.433419 -2.097509 21 6 0 -3.185544 2.526016 1.302961 22 6 0 2.407045 -1.309643 2.386700 23 6 0 -5.697940 -0.780563 -1.092160 24 6 0 3.945299 -0.575420 0.504097 25 6 0 -2.786457 3.642816 -0.416284 26 6 0 5.143793 -0.717369 1.213516 27 6 0 3.978008 -0.023372 -0.781861 28 6 0 6.346654 -0.308214 0.660809 29 6 0 5.176112 0.387201 -1.344905 30 6 0 6.366450 0.247958 -0.623234 31 6 0 7.610802 0.671942 -1.200520 32 1 0 -1.537707 -2.008200 1.047578 33 1 0 -0.294353 1.072322 1.085277 34 1 0 -1.710248 0.424356 1.946363 35 1 0 -0.148932 -2.172566 -1.672748 36 1 0 -1.807663 -2.710414 -1.333188 37 1 0 -0.435129 -3.531209 -0.567378 38 1 0 -0.997098 1.175227 -1.371427 39 1 0 -2.754336 0.001214 -2.537038 40 1 0 -5.985195 -1.234336 1.000742 41 1 0 -5.166146 -0.300255 -3.111881 42 1 0 -3.593489 2.113658 2.214440 43 1 0 3.090651 -1.315244 3.222516 44 1 0 -2.856899 4.391259 -1.192055 45 1 0 5.146234 -1.162931 2.202315 46 1 0 3.049901 0.079734 -1.331652 47 1 0 7.271351 -0.422586 1.214910 48 1 0 5.194725 0.816558 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443012 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605391 4.266535 6.290540 0.000000 5 N 5.066712 3.481468 6.087465 2.960039 0.000000 6 N 2.560455 5.323805 8.701386 3.096036 4.796489 7 N 5.960363 4.621213 6.403629 2.830831 1.353012 8 N 7.148878 4.674458 5.975437 4.776665 2.188781 9 N 9.351762 12.796479 15.735680 9.472039 11.021364 10 C 3.851071 2.894397 5.668723 1.404931 2.467398 11 C 2.836571 3.123255 6.368278 2.390935 3.829438 12 C 3.658189 2.931290 6.372478 2.405504 1.448654 13 C 5.009058 2.370808 4.132867 2.418776 2.855214 14 C 3.924396 4.149394 6.405570 2.812790 5.018131 15 C 1.746810 4.154130 7.832641 3.017666 4.305175 16 C 5.227559 1.353763 3.587326 3.733147 3.357750 17 C 6.243757 3.614425 3.609843 2.744780 3.626938 18 C 2.535818 6.239713 9.955894 4.363789 5.637291 19 C 6.533467 2.333978 2.342982 4.863182 4.387751 20 C 7.389970 4.108541 2.353320 4.132248 4.599200 21 C 5.931031 3.538676 5.813752 4.191236 1.341681 22 C 1.716823 5.997310 10.136334 5.113713 5.851164 23 C 7.488395 3.588988 1.339461 4.989023 4.894484 24 C 3.983694 7.611408 11.107699 5.144637 6.581726 25 C 7.093345 5.156947 6.301950 4.038382 2.088110 26 C 4.710919 8.714462 12.415248 6.526081 7.761023 27 C 4.967476 8.005183 11.027509 4.824557 6.581350 28 C 6.084589 9.979816 13.511972 7.437815 8.762365 29 C 6.286457 9.364407 12.243245 5.993458 7.732857 30 C 6.762838 10.273253 13.435586 7.210842 8.751264 31 C 8.194579 11.665102 14.695576 8.437740 9.987434 32 H 2.779035 2.381512 6.067892 3.302794 4.077928 33 H 3.339721 3.899871 7.421094 2.562097 2.075130 34 H 3.327043 2.309036 6.395684 3.350386 2.059503 35 H 4.385507 4.992451 6.959864 2.519683 5.193940 36 H 4.792733 3.969964 5.478152 3.099269 5.152526 37 H 3.834301 4.668187 7.096912 3.841209 5.928414 38 H 5.211143 4.581494 6.361594 0.972319 2.492370 39 H 6.448618 4.490775 4.494516 2.324293 3.866853 40 H 6.940273 2.571227 2.606958 5.834927 5.072664 41 H 8.342754 5.191402 2.596014 4.751952 5.410382 42 H 5.805420 3.106904 5.822085 4.844746 2.128835 43 H 2.454234 6.804450 11.093917 6.153105 6.665265 44 H 8.042127 6.160261 6.756877 4.640646 3.128827 45 H 4.446119 8.707983 12.661338 7.039743 8.055958 46 H 4.891283 7.368331 10.096535 3.867782 5.866036 47 H 6.788082 10.848354 14.510094 8.485801 9.698892 48 H 7.106961 9.826724 12.352728 6.131593 7.994569 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967701 2.255850 0.000000 9 N 7.609551 10.663858 12.730644 0.000000 10 C 3.197280 2.982260 4.422420 10.315744 0.000000 11 C 2.488973 4.473398 5.862020 10.038162 1.558814 12 C 3.532741 2.428375 3.602886 10.317888 1.548875 13 C 4.647935 3.362827 4.199149 11.764866 1.535959 14 C 3.030560 5.405556 6.924634 10.115389 2.552606 15 C 1.295926 4.929137 6.480439 8.866423 2.545181 16 C 5.505951 4.193984 4.366935 12.869809 2.575183 17 C 5.471205 3.661107 4.525596 12.154478 2.547077 18 C 1.378695 6.016326 7.784956 6.865582 4.404426 19 C 6.838836 5.091053 4.840008 14.169371 3.864694 20 C 6.810641 4.649401 4.983411 13.511671 3.841329 21 C 6.033581 2.199837 1.321851 12.262903 3.532268 22 C 2.313115 6.493633 7.967121 7.770315 4.786893 23 C 7.377821 5.257297 5.110591 14.437733 4.329267 24 C 2.456037 6.720780 8.646514 5.390158 5.504970 25 C 6.433112 1.322148 1.354853 11.768161 4.084462 26 C 3.735056 7.952305 9.793089 4.831896 6.808671 27 C 2.834903 6.440447 8.542250 4.834452 5.529407 28 C 4.871593 8.793516 10.714932 3.509022 7.898512 29 C 4.217822 7.448542 9.580820 3.511582 6.821640 30 C 5.066451 8.570428 10.619595 2.595381 7.905926 31 C 6.468037 9.698424 11.763420 1.159612 9.226424 32 H 3.327087 4.964031 5.975654 10.936277 2.141834 33 H 2.941020 2.716490 4.200873 9.325743 2.162368 34 H 3.963731 3.304068 3.917954 10.955881 2.197212 35 H 2.798408 5.327305 7.104909 9.326701 2.824707 36 H 4.063835 5.509698 6.830719 11.074529 2.769645 37 H 3.273937 6.411373 7.882734 10.188180 3.500171 38 H 3.758884 2.000137 4.091344 9.619197 1.934405 39 H 5.238680 3.566843 4.853740 11.448891 2.708106 40 H 7.575184 5.908161 5.357245 15.012325 4.726863 41 H 7.550851 5.240311 5.595447 13.920334 4.710303 42 H 6.355543 3.227542 2.150855 12.858464 3.921060 43 H 3.355244 7.340090 8.712055 7.736560 5.803121 44 H 7.158297 2.101011 2.148987 11.969074 4.924227 45 H 4.091358 8.411450 10.104173 5.634152 7.119315 46 H 2.461070 5.629312 7.798284 5.654204 4.722929 47 H 5.835865 9.773905 11.635177 3.488798 8.888262 48 H 4.850071 7.532972 9.720997 3.493037 7.133067 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529294 0.000000 14 C 1.532055 3.908652 3.081559 0.000000 15 C 1.507025 2.892273 3.867347 2.493819 0.000000 16 C 3.173002 3.085696 1.393389 3.859404 4.490449 17 C 3.557839 3.644791 1.394751 3.618247 4.906231 18 C 3.671336 4.390777 5.883864 4.290999 2.217238 19 C 4.450747 4.387599 2.448621 4.880414 5.828765 20 C 4.735821 4.804300 2.438019 4.683212 6.161378 21 C 4.826941 2.529376 3.452494 6.031766 5.404841 22 C 3.915543 4.534746 6.174735 4.771418 2.436475 23 C 5.073286 5.078187 2.793415 5.202007 6.525054 24 C 4.936923 5.496871 7.012086 5.346370 3.584050 25 C 5.612077 3.472982 4.080644 6.529619 6.168957 26 C 6.158957 6.675984 8.318086 6.586641 4.723079 27 C 5.214417 5.678897 6.994713 5.425113 4.119272 28 C 7.350359 7.785795 9.413011 7.668701 5.971555 29 C 6.575384 6.946489 8.261470 6.692269 5.504191 30 C 7.531143 7.905163 9.390074 7.716529 6.299791 31 C 8.911609 9.227565 10.690929 9.029887 7.717183 32 H 1.093884 2.827327 2.628896 2.152374 2.111176 33 H 2.842748 1.091791 3.461502 4.175631 2.618878 34 H 2.743006 1.089171 2.866593 4.223857 3.054099 35 H 2.164646 4.179446 3.549300 1.090393 2.748826 36 H 2.171200 4.246902 2.712313 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726854 38 H 3.222407 2.419337 2.720806 3.771888 3.750694 39 H 3.737932 3.885599 2.128410 3.606960 4.928016 40 H 5.167149 5.066212 3.424111 5.667697 6.473069 41 H 5.614701 5.714449 3.422377 5.379481 7.016631 42 H 4.981830 2.865564 3.745407 6.269539 5.555506 43 H 4.951031 5.405472 7.173814 5.815568 3.496365 44 H 6.468590 4.456014 4.879452 7.253683 7.021178 45 H 6.341022 6.897361 8.601458 6.865040 4.848796 46 H 4.564514 5.031232 6.130411 4.701223 3.713344 47 H 8.288517 8.712997 10.405927 8.628118 6.867542 48 H 7.040398 7.345962 8.495978 7.042668 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623586 6.791238 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755070 1.390403 8.129555 2.423753 0.000000 21 C 3.491826 4.159127 6.818425 4.215640 4.791908 22 C 6.646794 7.273687 1.367405 8.001190 8.542297 23 C 2.365358 2.384783 8.629909 1.386161 1.385114 24 C 7.890916 7.762443 1.475678 9.245008 9.135368 25 C 4.666088 4.190053 7.299436 5.280082 4.851754 26 C 9.115345 9.127103 2.510761 10.481139 10.494484 27 C 8.058944 7.517321 2.482091 9.366392 8.896030 28 C 10.301883 10.113309 3.780893 11.660633 11.493874 29 C 9.376000 8.681296 3.761776 10.665409 10.048632 30 C 10.420925 9.916504 4.270238 11.746666 11.294470 31 C 11.767724 11.135104 5.705981 13.078531 12.502743 32 H 2.754492 3.835492 4.311137 3.979358 4.804537 33 H 4.136653 4.474071 3.596614 5.461211 5.726623 34 H 2.925426 4.168163 4.666888 4.207784 5.167310 35 H 4.583794 3.832184 4.100562 5.607184 4.993652 36 H 3.406208 2.990252 5.353787 4.191189 3.845354 37 H 4.579297 4.618857 4.323571 5.545372 5.575184 38 H 3.999839 2.888775 4.900288 5.050732 4.202145 39 H 3.348937 1.083056 6.579403 3.865514 2.147201 40 H 2.151803 3.864851 8.640559 1.082387 3.408843 41 H 3.838071 2.163535 8.897336 3.398482 1.083084 42 H 3.389242 4.640289 7.065922 4.040056 5.153829 43 H 7.562933 8.310614 2.211318 8.906856 9.566120 44 H 5.551243 4.730330 8.029449 6.047754 5.283413 45 H 9.255997 9.530191 2.741044 10.622078 10.870141 46 H 7.278573 6.543924 2.668202 8.544001 7.914413 47 H 11.243199 11.149550 4.656573 12.609546 12.527837 48 H 9.700028 8.750834 4.629251 10.935678 10.086062 21 22 23 24 25 21 C 0.000000 22 C 6.867592 0.000000 23 C 4.793975 8.835903 0.000000 24 C 7.817033 2.539588 9.776614 0.000000 25 C 2.088616 7.704286 5.338522 7.997321 0.000000 26 C 8.938982 3.035941 11.084372 1.399933 9.195451 27 C 7.884309 3.763270 9.710489 1.399827 7.702763 28 C 9.965341 4.416116 12.180651 2.421252 10.009219 29 C 9.027902 4.946907 10.939496 2.420815 8.652391 30 C 10.007015 5.211785 12.117229 2.794780 9.764403 31 C 11.236819 6.623738 13.388208 4.230548 10.841776 32 H 4.831117 4.224015 4.836642 5.693118 5.969610 33 H 3.243393 3.829492 6.113360 4.585572 3.882358 34 H 2.647156 4.489182 5.156175 5.921562 4.135070 35 H 6.336602 4.874092 5.750326 4.904310 6.507988 36 H 6.022295 5.793401 4.349331 6.405497 6.493249 37 H 6.910349 4.662606 5.961428 5.391929 7.551039 38 H 3.710293 5.646794 5.099119 5.568630 3.194228 39 H 4.615859 7.252682 3.371002 7.380116 4.214248 40 H 4.697832 8.506248 2.160709 9.964715 6.002208 41 H 5.603698 9.413102 2.143075 9.806602 5.336382 42 H 1.080393 6.910504 4.872251 8.184726 3.148068 43 H 7.604643 1.079786 9.805185 2.944074 8.506681 44 H 3.132450 8.544991 5.901629 8.591550 1.080254 45 H 9.156183 2.749305 11.340012 2.161333 9.637418 46 H 7.197657 4.021166 8.793304 2.144979 6.899023 47 H 10.865020 5.081480 13.177755 3.404590 10.970313 48 H 9.296441 5.885195 11.079647 3.404221 8.682653 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720738 3.722355 2.454245 2.455532 1.435769 32 H 6.807072 6.140806 8.074818 7.519129 8.387941 33 H 5.726506 4.789553 6.796250 6.025045 6.925668 34 H 6.987022 6.324549 8.191641 7.632548 8.477440 35 H 6.201697 4.737546 7.149400 5.917431 7.029268 36 H 7.666856 6.402980 8.731522 7.639927 8.721934 37 H 6.497203 5.641516 7.608464 6.887998 7.781176 38 H 6.926355 5.151301 7.762813 6.223361 7.459320 39 H 8.772881 6.957420 9.651424 8.028834 9.322674 40 H 11.143020 10.193602 12.371247 11.519819 12.545821 41 H 11.188293 9.440403 12.115190 10.514615 11.810786 42 H 9.238867 8.418567 10.348221 9.620577 10.523003 43 H 2.934098 4.300160 4.263568 5.301774 5.288124 44 H 9.792647 8.146973 10.498740 8.976922 10.127224 45 H 1.084553 3.401272 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147884 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148097 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238728 3.322193 0.000000 34 H 9.841044 2.599022 1.779351 0.000000 35 H 8.278145 3.058739 4.261120 4.720136 0.000000 36 H 10.008268 2.496804 4.737951 4.537812 1.776506 37 H 9.099690 2.478572 4.893218 4.857090 1.774728 38 H 8.624294 4.034606 2.557310 3.475647 3.466684 39 H 10.472451 4.285720 4.507766 4.622776 3.501492 40 H 13.904337 4.514555 6.141132 4.681947 6.487665 41 H 12.955650 5.777867 6.575293 6.168803 5.545187 42 H 11.801552 4.751581 3.639188 2.544052 6.734012 43 H 6.629021 5.160644 4.661171 5.263403 5.932412 44 H 11.108833 6.907191 4.771606 5.186597 7.116737 45 H 4.584773 6.835420 5.986995 7.042467 6.638844 46 H 4.601056 5.573720 4.243915 5.789920 3.927052 47 H 2.673484 8.952189 7.713069 9.051048 8.152398 48 H 2.675298 8.048725 6.475285 8.136778 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969470 4.807582 0.000000 39 H 3.114221 4.662219 2.413471 0.000000 40 H 5.007775 6.207887 6.026134 4.947820 0.000000 41 H 4.500225 6.268659 4.752599 2.497631 4.296163 42 H 6.248721 7.041184 4.525520 5.267176 4.289800 43 H 6.833332 5.630713 6.634490 8.310800 9.344186 44 H 7.180152 8.307869 3.719394 4.592602 6.800140 45 H 7.953061 6.665700 7.481921 9.286318 11.196320 46 H 5.601863 5.076264 4.192838 5.928599 9.423365 47 H 9.703374 8.498819 8.809619 10.713128 13.283103 48 H 7.904876 7.330843 6.277408 7.993191 11.847308 41 42 43 44 45 41 H 0.000000 42 H 6.055570 0.000000 43 H 10.456075 7.579665 0.000000 44 H 5.570337 4.163440 9.350185 0.000000 45 H 11.633145 9.333752 2.299876 10.316051 0.000000 46 H 8.415287 7.800401 4.763200 7.314303 4.292755 47 H 13.169185 11.201622 4.722878 11.469439 2.457479 48 H 10.449422 9.982984 6.317878 8.883997 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832987 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6386066379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5964358551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000006 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 -0.000000274 -0.000001701 -0.000001544 2 9 -0.000000068 -0.000001155 -0.000000729 3 9 -0.000000039 0.000000928 -0.000000144 4 8 -0.000000010 0.000000612 0.000000050 5 7 0.000000458 -0.000000825 0.000002088 6 7 0.000000347 -0.000000278 -0.000000580 7 7 0.000000307 0.000000587 0.000002177 8 7 0.000000169 -0.000000405 0.000002779 9 7 -0.000000183 0.000001288 0.000000434 10 6 -0.000000084 0.000000004 0.000000410 11 6 -0.000000183 0.000000055 -0.000000790 12 6 0.000000035 -0.000000633 0.000000518 13 6 -0.000000005 0.000000480 -0.000000918 14 6 0.000000080 0.000000284 -0.000002104 15 6 0.000000311 -0.000000747 -0.000000556 16 6 -0.000000200 -0.000000426 0.000000673 17 6 0.000000027 0.000001191 0.000000196 18 6 -0.000000657 -0.000000486 -0.000001271 19 6 0.000000437 -0.000000126 -0.000000121 20 6 -0.000000352 0.000001377 0.000000132 21 6 -0.000000111 -0.000001191 0.000001379 22 6 0.000000475 -0.000002068 -0.000000648 23 6 0.000000008 0.000000920 -0.000000726 24 6 0.000000141 -0.000000292 -0.000000495 25 6 -0.000000790 0.000000124 0.000003007 26 6 0.000000500 -0.000000840 -0.000000673 27 6 -0.000000074 0.000000715 -0.000000682 28 6 -0.000000330 -0.000000688 -0.000000073 29 6 -0.000000079 0.000000778 0.000000395 30 6 0.000000117 0.000000768 -0.000000486 31 6 -0.000000206 0.000000592 0.000000160 32 1 0.000000219 -0.000000802 -0.000001262 33 1 0.000000105 -0.000000882 0.000000849 34 1 0.000000021 -0.000001423 0.000000425 35 1 -0.000000054 0.000001191 -0.000001435 36 1 0.000000026 0.000000954 -0.000001699 37 1 -0.000000092 0.000000446 -0.000002381 38 1 -0.000000234 0.000001045 0.000000964 39 1 0.000000065 0.000001762 0.000000279 40 1 -0.000000014 -0.000000726 -0.000000461 41 1 -0.000000177 0.000002158 0.000000087 42 1 0.000000039 -0.000001319 0.000001735 43 1 0.000000266 -0.000002265 -0.000001012 44 1 -0.000000019 0.000000836 0.000003327 45 1 0.000000092 -0.000001573 -0.000001019 46 1 0.000000019 0.000000885 0.000000029 47 1 0.000000131 -0.000000836 -0.000000559 48 1 -0.000000161 0.000001709 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000155 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= 5.55D-11 DEPred=-7.85D-11 R=-7.06D-01 Trust test=-7.06D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35139 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.59305804D-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: 0.50517 0.49483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60536 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89516 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61946 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61749 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90161 0.00000 -0.00000 0.00000 -0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 -0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.208334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716853 2.594898 2 9 0 -3.549015 -0.961890 1.776659 3 9 0 -6.994108 -0.947369 -1.385874 4 8 0 -0.814749 0.224933 -1.275972 5 7 0 -2.101908 2.015406 0.698688 6 7 0 1.550928 -1.060916 0.252292 7 7 0 -1.836207 2.723540 -0.423183 8 7 0 -3.642098 3.569137 0.631607 9 7 0 8.616252 1.014740 -1.665551 10 6 0 -1.510496 -0.227556 -0.142384 11 6 0 -0.881037 -1.589882 0.279220 12 6 0 -1.350835 0.812439 0.994248 13 6 0 -2.997672 -0.432033 -0.467445 14 6 0 -0.814495 -2.562921 -0.902288 15 6 0 0.484313 -1.420828 0.894335 16 6 0 -3.942820 -0.785186 0.493551 17 6 0 -3.470372 -0.263535 -1.768787 18 6 0 2.651576 -0.990966 1.079625 19 6 0 -5.287140 -0.963914 0.218978 20 6 0 -4.810636 -0.433415 -2.097505 21 6 0 -3.185551 2.525991 1.302949 22 6 0 2.407048 -1.309665 2.386696 23 6 0 -5.697941 -0.780536 -1.092151 24 6 0 3.945298 -0.575424 0.504096 25 6 0 -2.786465 3.642800 -0.416291 26 6 0 5.143791 -0.717366 1.213518 27 6 0 3.978005 -0.023376 -0.781862 28 6 0 6.346650 -0.308202 0.660813 29 6 0 5.176109 0.387205 -1.344903 30 6 0 6.366445 0.247971 -0.623230 31 6 0 7.610795 0.671965 -1.200512 32 1 0 -1.537709 -2.008204 1.047576 33 1 0 -0.294338 1.072319 1.085263 34 1 0 -1.710226 0.424355 1.946362 35 1 0 -0.148926 -2.172577 -1.672746 36 1 0 -1.807664 -2.710413 -1.333195 37 1 0 -0.435140 -3.531219 -0.567378 38 1 0 -0.997095 1.175218 -1.371434 39 1 0 -2.754328 0.001192 -2.537040 40 1 0 -5.985199 -1.234281 1.000757 41 1 0 -5.166145 -0.300259 -3.111878 42 1 0 -3.593498 2.113629 2.214423 43 1 0 3.090655 -1.315272 3.222512 44 1 0 -2.856911 4.391243 -1.192060 45 1 0 5.146233 -1.162927 2.202317 46 1 0 3.049899 0.079723 -1.331655 47 1 0 7.271348 -0.422567 1.214916 48 1 0 5.194720 0.816563 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605397 4.266534 6.290536 0.000000 5 N 5.066718 3.481441 6.087451 2.960043 0.000000 6 N 2.560455 5.323807 8.701387 3.096035 4.796482 7 N 5.960373 4.621191 6.403616 2.830841 1.353013 8 N 7.148885 4.674399 5.975368 4.776658 2.188781 9 N 9.351761 12.796468 15.735674 9.472030 11.021339 10 C 3.851074 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123268 6.368281 2.390935 3.829436 12 C 3.658195 2.931281 6.372475 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418775 2.855209 14 C 3.924392 4.149416 6.405582 2.812787 5.018131 15 C 1.746808 4.154137 7.832643 3.017669 4.305174 16 C 5.227563 1.353762 3.587325 3.733146 3.357730 17 C 6.243755 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239714 9.955893 4.363789 5.637286 19 C 6.533470 2.333978 2.342982 4.863180 4.387730 20 C 7.389969 4.108542 2.353320 4.132245 4.599198 21 C 5.931036 3.538618 5.813700 4.191229 1.341681 22 C 1.716823 5.997315 10.136335 5.113718 5.851167 23 C 7.488396 3.588989 1.339461 4.989020 4.894471 24 C 3.983694 7.611406 11.107697 5.144634 6.581715 25 C 7.093355 5.156906 6.301905 4.038382 2.088110 26 C 4.710919 8.714460 12.415247 6.526078 7.761009 27 C 4.967476 8.005178 11.027505 4.824552 6.581338 28 C 6.084588 9.979810 13.511969 7.437810 8.762348 29 C 6.286457 9.364400 12.243241 5.993451 7.732841 30 C 6.762838 10.273246 13.435581 7.210836 8.751246 31 C 8.194579 11.665093 14.695571 8.437732 9.987412 32 H 2.779035 2.381531 6.067895 3.302794 4.077927 33 H 3.339736 3.899866 7.421090 2.562094 2.075130 34 H 3.327040 2.309029 6.395688 3.350386 2.059502 35 H 4.385499 4.992471 6.959882 2.519684 5.193943 36 H 4.792731 3.969992 5.478166 3.099260 5.152524 37 H 3.834296 4.668209 7.096920 3.841209 5.928413 38 H 5.211151 4.581486 6.361584 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324289 3.866865 40 H 6.940280 2.571228 2.606957 5.834925 5.072639 41 H 8.342752 5.191402 2.596015 4.751949 5.410385 42 H 5.805424 3.106836 5.822027 4.844737 2.128836 43 H 2.454235 6.804454 11.093918 6.153111 6.665270 44 H 8.042138 6.160222 6.756829 4.640647 3.128827 45 H 4.446119 8.707982 12.661337 7.039742 8.055945 46 H 4.891284 7.368327 10.096531 3.867777 5.866028 47 H 6.788082 10.848349 14.510091 8.485797 9.698873 48 H 7.106961 9.826716 12.352722 6.131585 7.994553 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967696 2.255850 0.000000 9 N 7.609551 10.663835 12.730634 0.000000 10 C 3.197276 2.982265 4.422405 10.315733 0.000000 11 C 2.488973 4.473402 5.862006 10.038162 1.558814 12 C 3.532731 2.428375 3.602885 10.317862 1.548875 13 C 4.647933 3.362826 4.199114 11.764856 1.535959 14 C 3.030562 5.405563 6.924616 10.115396 2.552607 15 C 1.295926 4.929143 6.480435 8.866422 2.545181 16 C 5.505952 4.193969 4.366877 12.869800 2.575183 17 C 5.471201 3.661116 4.525568 12.154470 2.547077 18 C 1.378694 6.016325 7.784959 6.865582 4.404422 19 C 6.838838 5.091035 4.839936 14.169363 3.864693 20 C 6.810639 4.649403 4.983368 13.511664 3.841328 21 C 6.033574 2.199837 1.321850 12.262888 3.532253 22 C 2.313115 6.493641 7.967134 7.770314 4.786894 23 C 7.377821 5.257286 5.110527 14.437725 4.329266 24 C 2.456036 6.720774 8.646515 5.390158 5.504964 25 C 6.433111 1.322148 1.354853 11.768148 4.084455 26 C 3.735057 7.952295 9.793089 4.831895 6.808665 27 C 2.834902 6.440439 8.542249 4.834452 5.529400 28 C 4.871593 8.793501 10.714929 3.509023 7.898505 29 C 4.217821 7.448530 9.580817 3.511581 6.821632 30 C 5.066451 8.570412 10.619591 2.595381 7.905918 31 C 6.468037 9.698404 11.763413 1.159612 9.226414 32 H 3.327087 4.964034 5.975635 10.936278 2.141834 33 H 2.941010 2.716486 4.200881 9.325712 2.162367 34 H 3.963715 3.304068 3.917954 10.955849 2.197212 35 H 2.798404 5.327316 7.104898 9.326703 2.824710 36 H 4.063835 5.509699 6.830692 11.074531 2.769643 37 H 3.273946 6.411379 7.882715 10.188200 3.500171 38 H 3.758883 2.000148 4.091341 9.619184 1.934404 39 H 5.238672 3.566864 4.853730 11.448881 2.708103 40 H 7.575188 5.908138 5.357165 15.012317 4.726863 41 H 7.550849 5.240318 5.595411 13.920329 4.710303 42 H 6.355534 3.227542 2.150854 12.858451 3.921044 43 H 3.355244 7.340099 8.712073 7.736558 5.803123 44 H 7.158299 2.101011 2.148986 11.969062 4.924222 45 H 4.091359 8.411441 10.104174 5.634152 7.119310 46 H 2.461069 5.629309 7.798285 5.654204 4.722922 47 H 5.835866 9.773889 11.635173 3.488798 8.888254 48 H 4.850070 7.532959 9.720992 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859420 4.490453 17 C 3.557835 3.644794 1.394750 3.618243 4.906229 18 C 3.671335 4.390768 5.883862 4.290999 2.217237 19 C 4.450754 4.387593 2.448620 4.880432 5.828769 20 C 4.735820 4.804302 2.438019 4.683213 6.161378 21 C 4.826926 2.529375 3.452462 6.031749 5.404835 22 C 3.915543 4.534746 6.174736 4.771416 2.436475 23 C 5.073289 5.078185 2.793414 5.202017 6.525056 24 C 4.936922 5.496857 7.012081 5.346372 3.584050 25 C 5.612071 3.472981 4.080623 6.529612 6.168959 26 C 6.158957 6.675968 8.318082 6.586645 4.723079 27 C 5.214416 5.678881 6.994708 5.425113 4.119271 28 C 7.350359 7.785775 9.413005 7.668706 5.971555 29 C 6.575383 6.946470 8.261463 6.692271 5.504191 30 C 7.531143 7.905142 9.390067 7.716534 6.299791 31 C 8.911609 9.227541 10.690920 9.029892 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175631 2.618880 34 H 2.743003 1.089171 2.866598 4.223856 3.054090 35 H 2.164646 4.179445 3.549310 1.090393 2.748822 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771886 3.750697 39 H 3.737922 3.885603 2.128408 3.606944 4.928009 40 H 5.167159 5.066206 3.424111 5.667719 6.473076 41 H 5.614697 5.714452 3.422377 5.379478 7.016630 42 H 4.981811 2.865565 3.745373 6.269519 5.555498 43 H 4.951031 5.405474 7.173815 5.815565 3.496365 44 H 6.468586 4.456013 4.879434 7.253678 7.021182 45 H 6.341023 6.897347 8.601455 6.865045 4.848797 46 H 4.564511 5.031218 6.130406 4.701220 3.713343 47 H 8.288518 8.712977 10.405921 8.628124 6.867542 48 H 7.040396 7.345943 8.495970 7.042669 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491772 4.159104 6.818423 4.215579 4.791875 22 C 6.646796 7.273686 1.367406 8.001192 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762438 1.475678 9.245006 9.135364 25 C 4.666050 4.190040 7.299440 5.280034 4.851729 26 C 9.115342 9.127098 2.510762 10.481137 10.494481 27 C 8.058939 7.517315 2.482092 9.366388 8.896026 28 C 10.301878 10.113302 3.780892 11.660629 11.493870 29 C 9.375994 8.681289 3.761776 10.665403 10.048627 30 C 10.420919 9.916497 4.270238 11.746660 11.294464 31 C 11.767717 11.135096 5.705981 13.078524 12.502736 32 H 2.754502 3.835487 4.311137 3.979366 4.804535 33 H 4.136649 4.474071 3.596607 5.461206 5.726622 34 H 2.925427 4.168170 4.666871 4.207786 5.167317 35 H 4.583812 3.832189 4.100556 5.607204 4.993661 36 H 3.406229 2.990243 5.353785 4.191212 3.845352 37 H 4.579310 4.618849 4.323577 5.545386 5.575181 38 H 3.999831 2.888772 4.900289 5.050721 4.202139 39 H 3.348938 1.083057 6.579395 3.865514 2.147202 40 H 2.151803 3.864851 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389181 4.640263 7.065920 4.039987 5.153793 43 H 7.562935 8.310614 2.211318 8.906858 9.566120 44 H 5.551207 4.730319 8.029455 6.047707 5.283389 45 H 9.255995 9.530187 2.741044 10.622077 10.870138 46 H 7.278569 6.543917 2.668203 8.543996 7.914408 47 H 11.243194 11.149544 4.656573 12.609543 12.527832 48 H 9.700021 8.750826 4.629251 10.935671 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793926 8.835904 0.000000 24 C 7.817029 2.539588 9.776611 0.000000 25 C 2.088616 7.704299 5.338481 7.997321 0.000000 26 C 8.938976 3.035940 11.084370 1.399933 9.195449 27 C 7.884304 3.763271 9.710484 1.399827 7.702762 28 C 9.965332 4.416114 12.180647 2.421252 10.009214 29 C 9.027894 4.946908 10.939490 2.420815 8.652386 30 C 10.007006 5.211785 12.117224 2.794780 9.764397 31 C 11.236806 6.623738 13.388202 4.230548 10.841765 32 H 4.831100 4.224015 4.836645 5.693118 5.969602 33 H 3.243402 3.829499 6.113356 4.585556 3.882361 34 H 2.647156 4.489173 5.156180 5.921541 4.135070 35 H 6.336591 4.874084 5.750342 4.904305 6.507988 36 H 6.022272 5.793400 4.349343 6.405497 6.493233 37 H 6.910330 4.662606 5.961435 5.391940 7.551032 38 H 3.710290 5.646802 5.099110 5.568627 3.194230 39 H 4.615850 7.252678 3.371002 7.380107 4.214252 40 H 4.697765 8.506252 2.160709 9.964715 6.002153 41 H 5.603672 9.413101 2.143075 9.806599 5.336364 42 H 1.080393 6.910512 4.872197 8.184722 3.148067 43 H 7.604655 1.079786 9.805186 2.944074 8.506697 44 H 3.132450 8.545006 5.901587 8.591553 1.080254 45 H 9.156178 2.749302 11.340011 2.161333 9.637417 46 H 7.197652 4.021168 8.793299 2.144979 6.899026 47 H 10.865011 5.081478 13.177752 3.404591 10.970307 48 H 9.296432 5.885196 11.079640 3.404221 8.682648 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140805 8.074819 7.519128 8.387941 33 H 5.726489 4.789533 6.796229 6.025021 6.925643 34 H 6.986999 6.324528 8.191614 7.632524 8.477413 35 H 6.201694 4.737542 7.149399 5.917428 7.029267 36 H 7.666858 6.402976 8.731525 7.639925 8.721934 37 H 6.497218 5.641526 7.608481 6.888011 7.781192 38 H 6.926351 5.151295 7.762806 6.223352 7.459311 39 H 8.772873 6.957411 9.651415 8.028825 9.322665 40 H 11.143020 10.193599 12.371245 11.519814 12.545817 41 H 11.188289 9.440398 12.115186 10.514610 11.810781 42 H 9.238862 8.418562 10.348213 9.620569 10.522995 43 H 2.934096 4.300162 4.263566 5.301775 5.288124 44 H 9.792647 8.146976 10.498737 8.976920 10.127220 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238700 3.322200 0.000000 34 H 9.841015 2.599023 1.779351 0.000000 35 H 8.278145 3.058740 4.261116 4.720133 0.000000 36 H 10.008269 2.496807 4.737949 4.537815 1.776506 37 H 9.099708 2.478570 4.893221 4.857087 1.774729 38 H 8.624282 4.034607 2.557307 3.475647 3.466686 39 H 10.472441 4.285710 4.507765 4.622782 3.501485 40 H 13.904331 4.514568 6.141128 4.681948 6.487689 41 H 12.955645 5.777862 6.575292 6.168811 5.545193 42 H 11.801541 4.751559 3.639201 2.544055 6.733998 43 H 6.629020 5.160644 4.661180 5.263395 5.932403 44 H 11.108825 6.907184 4.771608 5.186597 7.116740 45 H 4.584772 6.835422 5.986981 7.042444 6.638841 46 H 4.601056 5.573718 4.243897 5.789902 3.927045 47 H 2.673484 8.952191 7.713047 9.051020 8.152397 48 H 2.675298 8.048724 6.475260 8.136754 6.159140 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807582 0.000000 39 H 3.114196 4.662202 2.413471 0.000000 40 H 5.007804 6.207908 6.026123 4.947820 0.000000 41 H 4.500217 6.268651 4.752594 2.497633 4.296163 42 H 6.248695 7.041161 4.525517 5.267162 4.289723 43 H 6.833331 5.630712 6.634499 8.310797 9.344190 44 H 7.180137 8.307864 3.719397 4.592607 6.800085 45 H 7.953065 6.665714 7.481918 9.286310 11.196322 46 H 5.601855 5.076270 4.192834 5.928590 9.423362 47 H 9.703379 8.498838 8.809612 10.713119 13.283101 48 H 7.904872 7.330855 6.277398 7.993181 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055540 0.000000 43 H 10.456075 7.579677 0.000000 44 H 5.570319 4.163438 9.350204 0.000000 45 H 11.633142 9.333749 2.299871 10.316052 0.000000 46 H 8.415282 7.800396 4.763203 7.314308 4.292755 47 H 13.169181 11.201615 4.722875 11.469435 2.457479 48 H 10.449416 9.982975 6.317880 8.883994 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403499878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981790804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3590 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000234 -0.000001805 -0.000001153 2 9 0.000000132 -0.000001304 -0.000000350 3 9 0.000000020 0.000000939 -0.000000228 4 8 -0.000000032 0.000000954 0.000000287 5 7 0.000000077 -0.000000478 0.000001342 6 7 0.000000142 -0.000000182 -0.000000931 7 7 -0.000000184 0.000000212 0.000002070 8 7 -0.000000068 -0.000000324 0.000002889 9 7 0.000000036 0.000001164 0.000000291 10 6 -0.000000027 0.000000177 -0.000000013 11 6 -0.000000017 -0.000000265 -0.000001080 12 6 0.000000010 -0.000000707 0.000000711 13 6 0.000000038 0.000000298 -0.000000016 14 6 -0.000000039 0.000000599 -0.000001716 15 6 -0.000000136 -0.000000709 -0.000000849 16 6 -0.000000069 -0.000000388 -0.000000412 17 6 -0.000000148 0.000001268 0.000000001 18 6 0.000000157 -0.000000805 -0.000000532 19 6 0.000000025 -0.000000231 -0.000000379 20 6 -0.000000089 0.000001469 0.000000030 21 6 0.000000088 -0.000000978 0.000002160 22 6 0.000000088 -0.000001656 -0.000001042 23 6 -0.000000128 0.000000709 -0.000000146 24 6 0.000000026 -0.000000370 -0.000000511 25 6 0.000000239 0.000000116 0.000002737 26 6 0.000000049 -0.000000865 -0.000000696 27 6 0.000000011 0.000000579 -0.000000172 28 6 0.000000087 -0.000000424 -0.000000606 29 6 0.000000045 0.000000953 0.000000116 30 6 0.000000073 0.000000461 -0.000000123 31 6 -0.000000434 0.000000774 0.000000322 32 1 0.000000045 -0.000000748 -0.000001262 33 1 0.000000046 -0.000000786 0.000000849 34 1 0.000000111 -0.000001410 0.000000464 35 1 -0.000000073 0.000001173 -0.000001465 36 1 -0.000000054 0.000000917 -0.000001752 37 1 -0.000000015 0.000000380 -0.000002395 38 1 -0.000000095 0.000000915 0.000000978 39 1 -0.000000142 0.000001820 0.000000223 40 1 0.000000066 -0.000000774 -0.000000519 41 1 -0.000000159 0.000002195 0.000000120 42 1 0.000000106 -0.000001594 0.000001782 43 1 0.000000126 -0.000002271 -0.000001078 44 1 -0.000000086 0.000000839 0.000003321 45 1 0.000000111 -0.000001564 -0.000001030 46 1 -0.000000085 0.000000960 -0.000000030 47 1 0.000000030 -0.000000879 -0.000000617 48 1 -0.000000137 0.000001644 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000000921 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 0.000000066 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -2.00D-11 DEPred=-6.21D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.04511047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041086D-03 Quartic linear search produced a step of -0.34198. Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 0.00000 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-0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.390423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716836 2.594900 2 9 0 -3.549015 -0.961907 1.776655 3 9 0 -6.994107 -0.947388 -1.385879 4 8 0 -0.814752 0.224940 -1.275970 5 7 0 -2.101917 2.015409 0.698689 6 7 0 1.550930 -1.060911 0.252292 7 7 0 -1.836217 2.723541 -0.423183 8 7 0 -3.642099 3.569147 0.631616 9 7 0 8.616261 1.014713 -1.665557 10 6 0 -1.510498 -0.227552 -0.142383 11 6 0 -0.881036 -1.589877 0.279220 12 6 0 -1.350843 0.812442 0.994250 13 6 0 -2.997674 -0.432034 -0.467446 14 6 0 -0.814491 -2.562915 -0.902289 15 6 0 0.484314 -1.420820 0.894335 16 6 0 -3.942820 -0.785198 0.493548 17 6 0 -3.470375 -0.263531 -1.768787 18 6 0 2.651576 -0.990957 1.079626 19 6 0 -5.287139 -0.963933 0.218974 20 6 0 -4.810638 -0.433416 -2.097506 21 6 0 -3.185553 2.525999 1.302955 22 6 0 2.407047 -1.309650 2.386699 23 6 0 -5.697940 -0.780549 -1.092154 24 6 0 3.945300 -0.575421 0.504096 25 6 0 -2.786470 3.642805 -0.416287 26 6 0 5.143793 -0.717368 1.213517 27 6 0 3.978009 -0.023374 -0.781862 28 6 0 6.346654 -0.308211 0.660812 29 6 0 5.176114 0.387200 -1.344904 30 6 0 6.366451 0.247960 -0.623232 31 6 0 7.610802 0.671945 -1.200516 32 1 0 -1.537706 -2.008202 1.047575 33 1 0 -0.294346 1.072323 1.085269 34 1 0 -1.710237 0.424356 1.946362 35 1 0 -0.148923 -2.172568 -1.672748 36 1 0 -1.807659 -2.710410 -1.333197 37 1 0 -0.435132 -3.531211 -0.567381 38 1 0 -0.997100 1.175224 -1.371431 39 1 0 -2.754333 0.001205 -2.537038 40 1 0 -5.985196 -1.234309 1.000751 41 1 0 -5.166147 -0.300255 -3.111878 42 1 0 -3.593498 2.113639 2.214432 43 1 0 3.090653 -1.315253 3.222515 44 1 0 -2.856917 4.391249 -1.192056 45 1 0 5.146233 -1.162928 2.202317 46 1 0 3.049904 0.079728 -1.331655 47 1 0 7.271351 -0.422581 1.214914 48 1 0 5.194728 0.816556 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605393 4.266535 6.290537 0.000000 5 N 5.066712 3.481452 6.087455 2.960042 0.000000 6 N 2.560455 5.323807 8.701387 3.096038 4.796488 7 N 5.960366 4.621200 6.403619 2.830838 1.353013 8 N 7.148878 4.674422 5.975393 4.776661 2.188781 9 N 9.351761 12.796475 15.735681 9.472039 11.021361 10 C 3.851070 2.894397 5.668722 1.404931 2.467398 11 C 2.836571 3.123263 6.368280 2.390935 3.829437 12 C 3.658190 2.931285 6.372475 2.405504 1.448654 13 C 5.009057 2.370808 4.132866 2.418775 2.855210 14 C 3.924395 4.149408 6.405579 2.812787 5.018131 15 C 1.746809 4.154133 7.832642 3.017668 4.305175 16 C 5.227559 1.353762 3.587325 3.733146 3.357738 17 C 6.243755 3.614426 3.609843 2.744778 3.626938 18 C 2.535818 6.239713 9.955893 4.363791 5.637291 19 C 6.533466 2.333978 2.342982 4.863180 4.387738 20 C 7.389968 4.108542 2.353320 4.132246 4.599197 21 C 5.931030 3.538641 5.813718 4.191232 1.341681 22 C 1.716823 5.997312 10.136334 5.113717 5.851166 23 C 7.488394 3.588989 1.339461 4.989020 4.894475 24 C 3.983694 7.611408 11.107699 5.144639 6.581724 25 C 7.093348 5.156921 6.301919 4.038382 2.088110 26 C 4.710918 8.714461 12.415248 6.526083 7.761020 27 C 4.967476 8.005182 11.027510 4.824559 6.581350 28 C 6.084588 9.979814 13.511972 7.437816 8.762362 29 C 6.286457 9.364406 12.243247 5.993460 7.732857 30 C 6.762838 10.273251 13.435586 7.210844 8.751262 31 C 8.194578 11.665099 14.695577 8.437741 9.987431 32 H 2.779035 2.381523 6.067894 3.302794 4.077928 33 H 3.339726 3.899868 7.421091 2.562095 2.075130 34 H 3.327038 2.309032 6.395685 3.350386 2.059503 35 H 4.385502 4.992464 6.959878 2.519683 5.193942 36 H 4.792734 3.969982 5.478162 3.099261 5.152524 37 H 3.834301 4.668200 7.096917 3.841208 5.928414 38 H 5.211146 4.581489 6.361587 0.972319 2.492374 39 H 6.448614 4.490774 4.494517 2.324289 3.866858 40 H 6.940274 2.571228 2.606957 5.834926 5.072649 41 H 8.342752 5.191402 2.596015 4.751950 5.410382 42 H 5.805418 3.106865 5.822050 4.844742 2.128836 43 H 2.454235 6.804451 11.093917 6.153109 6.665267 44 H 8.042131 6.160237 6.756844 4.640647 3.128827 45 H 4.446118 8.707981 12.661337 7.039745 8.055954 46 H 4.891284 7.368332 10.096537 3.867784 5.866038 47 H 6.788082 10.848352 14.510094 8.485803 9.698888 48 H 7.106961 9.826723 12.352729 6.131595 7.994570 6 7 8 9 10 6 N 0.000000 7 N 5.123583 0.000000 8 N 6.967702 2.255850 0.000000 9 N 7.609551 10.663859 12.730654 0.000000 10 C 3.197280 2.982263 4.422411 10.315742 0.000000 11 C 2.488973 4.473400 5.862011 10.038162 1.558814 12 C 3.532738 2.428375 3.602886 10.317880 1.548875 13 C 4.647936 3.362825 4.199127 11.764864 1.535959 14 C 3.030559 5.405560 6.924624 10.115388 2.552607 15 C 1.295926 4.929142 6.480437 8.866422 2.545181 16 C 5.505952 4.193974 4.366899 12.869807 2.575183 17 C 5.471204 3.661109 4.525576 12.154478 2.547077 18 C 1.378694 6.016329 7.784961 6.865582 4.404425 19 C 6.838838 5.091040 4.839963 14.169370 3.864693 20 C 6.810642 4.649399 4.983381 13.511672 3.841329 21 C 6.033580 2.199837 1.321850 12.262907 3.532259 22 C 2.313115 6.493639 7.967129 7.770314 4.786894 23 C 7.377822 5.257288 5.110549 14.437733 4.329266 24 C 2.456036 6.720784 8.646521 5.390158 5.504969 25 C 6.433116 1.322148 1.354853 11.768170 4.084458 26 C 3.735056 7.952307 9.793096 4.831895 6.808670 27 C 2.834902 6.440452 8.542259 4.834452 5.529407 28 C 4.871593 8.793517 10.714940 3.509022 7.898511 29 C 4.217822 7.448547 9.580830 3.511581 6.821640 30 C 5.066451 8.570430 10.619604 2.595381 7.905925 31 C 6.468036 9.698426 11.763430 1.159612 9.226422 32 H 3.327087 4.964033 5.975643 10.936277 2.141834 33 H 2.941017 2.716489 4.200878 9.325733 2.162367 34 H 3.963723 3.304068 3.917953 10.955868 2.197212 35 H 2.798403 5.327312 7.104903 9.326696 2.824710 36 H 4.063833 5.509697 6.830702 11.074525 2.769643 37 H 3.273941 6.411377 7.882722 10.188186 3.500171 38 H 3.758887 2.000144 4.091343 9.619199 1.934404 39 H 5.238677 3.566852 4.853731 11.448890 2.708104 40 H 7.575187 5.908146 5.357196 15.012324 4.726863 41 H 7.550852 5.240311 5.595421 13.920337 4.710303 42 H 6.355541 3.227542 2.150854 12.858467 3.921051 43 H 3.355244 7.340096 8.712065 7.736558 5.803122 44 H 7.158303 2.101011 2.148986 11.969086 4.924224 45 H 4.091358 8.411451 10.104179 5.634152 7.119313 46 H 2.461070 5.629320 7.798293 5.654204 4.722929 47 H 5.835865 9.773906 11.635185 3.488798 8.888260 48 H 4.850070 7.532977 9.721008 3.493037 7.133067 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173006 3.085693 1.393390 3.859415 4.490452 17 C 3.557837 3.644792 1.394750 3.618246 4.906230 18 C 3.671335 4.390774 5.883864 4.290998 2.217238 19 C 4.450751 4.387595 2.448620 4.880426 5.828767 20 C 4.735821 4.804300 2.438019 4.683215 6.161379 21 C 4.826931 2.529376 3.452474 6.031756 5.404837 22 C 3.915543 4.534746 6.174735 4.771417 2.436475 23 C 5.073288 5.078185 2.793414 5.202015 6.525056 24 C 4.936923 5.496866 7.012085 5.346369 3.584050 25 C 5.612074 3.472981 4.080630 6.529614 6.168959 26 C 6.158957 6.675978 8.318085 6.586640 4.723079 27 C 5.214417 5.678893 6.994714 5.425111 4.119272 28 C 7.350359 7.785788 9.413010 7.668701 5.971555 29 C 6.575384 6.946484 8.261470 6.692267 5.504191 30 C 7.531143 7.905156 9.390074 7.716528 6.299791 31 C 8.911609 9.227557 10.690928 9.029885 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842750 1.091791 3.461502 4.175631 2.618879 34 H 2.743004 1.089171 2.866595 4.223857 3.054094 35 H 2.164646 4.179446 3.549308 1.090393 2.748823 36 H 2.171201 4.246901 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720802 3.771886 3.750697 39 H 3.737926 3.885600 2.128409 3.606952 4.928012 40 H 5.167155 5.066208 3.424111 5.667711 6.473073 41 H 5.614700 5.714450 3.422377 5.379482 7.016631 42 H 4.981820 2.865565 3.745387 6.269529 5.555502 43 H 4.951031 5.405472 7.173814 5.815567 3.496365 44 H 6.468587 4.456013 4.879439 7.253679 7.021181 45 H 6.341022 6.897355 8.601457 6.865040 4.848796 46 H 4.564513 5.031229 6.130412 4.701219 3.713345 47 H 8.288517 8.712990 10.405926 8.628118 6.867542 48 H 7.040398 7.345958 8.495978 7.042665 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791236 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129555 2.423753 0.000000 21 C 3.491792 4.159110 6.818426 4.215602 4.791886 22 C 6.646795 7.273686 1.367406 8.001191 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890916 7.762442 1.475678 9.245008 9.135368 25 C 4.666064 4.190041 7.299442 5.280051 4.851735 26 C 9.115344 9.127103 2.510762 10.481138 10.494485 27 C 8.058944 7.517322 2.482092 9.366392 8.896031 28 C 10.301882 10.113308 3.780892 11.660632 11.493875 29 C 9.376000 8.681296 3.761776 10.665409 10.048634 30 C 10.420925 9.916504 4.270238 11.746665 11.294471 31 C 11.767723 11.135104 5.705981 13.078530 12.502744 32 H 2.754498 3.835490 4.311137 3.979363 4.804536 33 H 4.136650 4.474070 3.596612 5.461207 5.726622 34 H 2.925426 4.168166 4.666879 4.207784 5.167313 35 H 4.583807 3.832191 4.100556 5.607198 4.993661 36 H 3.406222 2.990247 5.353784 4.191205 3.845355 37 H 4.579305 4.618853 4.323574 5.545380 5.575183 38 H 3.999834 2.888771 4.900292 5.050725 4.202140 39 H 3.348938 1.083056 6.579400 3.865514 2.147202 40 H 2.151803 3.864851 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897336 3.398482 1.083084 42 H 3.389207 4.640273 7.065922 4.040015 5.153807 43 H 7.562933 8.310614 2.211318 8.906856 9.566120 44 H 5.551220 4.730319 8.029457 6.047723 5.283394 45 H 9.255996 9.530190 2.741044 10.622076 10.870140 46 H 7.278574 6.543924 2.668203 8.544001 7.914415 47 H 11.243197 11.149549 4.656573 12.609545 12.527837 48 H 9.700028 8.750835 4.629251 10.935679 10.086063 21 22 23 24 25 21 C 0.000000 22 C 6.867596 0.000000 23 C 4.793943 8.835903 0.000000 24 C 7.817036 2.539588 9.776614 0.000000 25 C 2.088616 7.704295 5.338494 7.997329 0.000000 26 C 8.938984 3.035940 11.084372 1.399933 9.195458 27 C 7.884313 3.763271 9.710489 1.399827 7.702772 28 C 9.965343 4.416115 12.180650 2.421252 10.009227 29 C 9.027907 4.946907 10.939497 2.420815 8.652402 30 C 10.007019 5.211785 12.117229 2.794780 9.764413 31 C 11.236822 6.623737 13.388208 4.230548 10.841785 32 H 4.831107 4.224015 4.836644 5.693117 5.969605 33 H 3.243399 3.829496 6.113357 4.585567 3.882361 34 H 2.647156 4.489176 5.156177 5.921553 4.135070 35 H 6.336596 4.874086 5.750339 4.904303 6.507988 36 H 6.022281 5.793401 4.349340 6.405495 6.493238 37 H 6.910337 4.662607 5.961433 5.391933 7.551035 38 H 3.710291 5.646800 5.099112 5.568633 3.194230 39 H 4.615851 7.252680 3.371002 7.380113 4.214246 40 H 4.697791 8.506249 2.160709 9.964716 6.002174 41 H 5.603679 9.413102 2.143075 9.806603 5.336366 42 H 1.080393 6.910508 4.872218 8.184728 3.148067 43 H 7.604649 1.079786 9.805185 2.944074 8.506691 44 H 3.132450 8.545001 5.901600 8.591560 1.080254 45 H 9.156184 2.749303 11.340011 2.161333 9.637424 46 H 7.197662 4.021167 8.793305 2.144979 6.899034 47 H 10.865023 5.081478 13.177755 3.404590 10.970321 48 H 9.296447 5.885196 11.079648 3.404221 8.682665 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807071 6.140806 8.074818 7.519128 8.387941 33 H 5.726500 4.789547 6.796243 6.025038 6.925660 34 H 6.987011 6.324541 8.191629 7.632539 8.477430 35 H 6.201692 4.737539 7.149395 5.917425 7.029262 36 H 7.666854 6.402975 8.731520 7.639922 8.721930 37 H 6.497209 5.641519 7.608470 6.888002 7.781181 38 H 6.926358 5.151305 7.762816 6.223364 7.459323 39 H 8.772879 6.957419 9.651422 8.028833 9.322673 40 H 11.143021 10.193603 12.371247 11.519820 12.545821 41 H 11.188293 9.440405 12.115191 10.514617 11.810788 42 H 9.238869 8.418571 10.348223 9.620581 10.523007 43 H 2.934096 4.300161 4.263566 5.301774 5.288123 44 H 9.792656 8.146986 10.498751 8.976935 10.127236 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238719 3.322198 0.000000 34 H 9.841032 2.599024 1.779351 0.000000 35 H 8.278140 3.058740 4.261117 4.720134 0.000000 36 H 10.008264 2.496807 4.737949 4.537814 1.776506 37 H 9.099695 2.478570 4.893220 4.857088 1.774729 38 H 8.624296 4.034607 2.557309 3.475647 3.466685 39 H 10.472450 4.285715 4.507764 4.622778 3.501492 40 H 13.904336 4.514562 6.141129 4.681947 6.487681 41 H 12.955652 5.777865 6.575292 6.168807 5.545195 42 H 11.801555 4.751569 3.639196 2.544054 6.734005 43 H 6.629020 5.160644 4.661176 5.263397 5.932405 44 H 11.108845 6.907187 4.771609 5.186597 7.116739 45 H 4.584772 6.835419 5.986990 7.042455 6.638839 46 H 4.601056 5.573720 4.243910 5.789914 3.927044 47 H 2.673484 8.952188 7.713062 9.051035 8.152393 48 H 2.675298 8.048725 6.475278 8.136770 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807581 0.000000 39 H 3.114206 4.662210 2.413468 0.000000 40 H 5.007794 6.207899 6.026127 4.947820 0.000000 41 H 4.500222 6.268656 4.752594 2.497633 4.296163 42 H 6.248707 7.041171 4.525519 5.267167 4.289755 43 H 6.833332 5.630714 6.634496 8.310798 9.344187 44 H 7.180140 8.307865 3.719396 4.592601 6.800105 45 H 7.953060 6.665705 7.481923 9.286314 11.196320 46 H 5.601856 5.076266 4.192843 5.928598 9.423367 47 H 9.703373 8.498826 8.809622 10.713126 13.283102 48 H 7.904870 7.330846 6.277411 7.993191 11.847309 41 42 43 44 45 41 H 0.000000 42 H 6.055551 0.000000 43 H 10.456075 7.579671 0.000000 44 H 5.570320 4.163439 9.350197 0.000000 45 H 11.633145 9.333753 2.299873 10.316059 0.000000 46 H 8.415288 7.800405 4.763202 7.314317 4.292755 47 H 13.169186 11.201624 4.722876 11.469450 2.457479 48 H 10.449425 9.982989 6.317879 8.884012 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832998 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6395571326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5973862738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2394 746. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2700 1511. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000104 -0.000001891 -0.000001201 2 9 0.000000082 -0.000001219 -0.000000446 3 9 -0.000000021 0.000000991 -0.000000213 4 8 -0.000000012 0.000000897 0.000000294 5 7 0.000000104 -0.000000562 0.000001681 6 7 -0.000000019 -0.000000166 -0.000000733 7 7 0.000000177 0.000000398 0.000002162 8 7 -0.000000076 -0.000000663 0.000002718 9 7 -0.000000107 0.000001272 0.000000369 10 6 -0.000000039 0.000000087 0.000000019 11 6 0.000000019 -0.000000233 -0.000000957 12 6 0.000000071 -0.000000711 0.000000715 13 6 -0.000000004 0.000000314 -0.000000133 14 6 -0.000000013 0.000000592 -0.000001749 15 6 0.000000076 -0.000000616 -0.000000975 16 6 -0.000000033 -0.000000388 -0.000000222 17 6 -0.000000103 0.000001154 0.000000026 18 6 -0.000000004 -0.000000734 -0.000000857 19 6 0.000000080 -0.000000113 -0.000000261 20 6 -0.000000086 0.000001419 0.000000012 21 6 -0.000000002 -0.000000856 0.000001962 22 6 0.000000158 -0.000001771 -0.000000940 23 6 -0.000000151 0.000000759 -0.000000269 24 6 0.000000042 -0.000000376 -0.000000544 25 6 -0.000000142 0.000000273 0.000002815 26 6 0.000000082 -0.000000875 -0.000000664 27 6 -0.000000042 0.000000532 -0.000000219 28 6 0.000000033 -0.000000499 -0.000000346 29 6 -0.000000160 0.000000948 0.000000054 30 6 -0.000000059 0.000000485 -0.000000105 31 6 0.000000034 0.000000802 0.000000107 32 1 0.000000059 -0.000000737 -0.000001280 33 1 0.000000052 -0.000000793 0.000000832 34 1 0.000000117 -0.000001396 0.000000431 35 1 -0.000000075 0.000001156 -0.000001451 36 1 -0.000000044 0.000000926 -0.000001756 37 1 -0.000000035 0.000000389 -0.000002396 38 1 -0.000000116 0.000000950 0.000000949 39 1 -0.000000107 0.000001714 0.000000206 40 1 0.000000031 -0.000000689 -0.000000491 41 1 -0.000000161 0.000002143 0.000000106 42 1 0.000000115 -0.000001598 0.000001705 43 1 0.000000205 -0.000002295 -0.000001006 44 1 -0.000000060 0.000000800 0.000003315 45 1 0.000000110 -0.000001564 -0.000001023 46 1 -0.000000044 0.000000913 -0.000000019 47 1 0.000000080 -0.000000834 -0.000000588 48 1 -0.000000117 0.000001664 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000000916 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 0.000000082 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= -4.05D-11 DEPred=-1.39D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.67953967D-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= 2.86041128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14086 -0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00584 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 -0.00001 -0.00001 -2.83086 D6 -0.74549 0.00000 0.00000 -0.00001 -0.00001 -0.74550 D7 1.36991 -0.00000 0.00000 -0.00001 -0.00001 1.36991 D8 3.03582 -0.00000 0.00000 -0.00003 -0.00003 3.03580 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03236 -0.00000 0.00000 -0.00002 -0.00002 -1.03238 D11 1.05130 -0.00000 0.00000 -0.00002 -0.00002 1.05128 D12 3.11691 0.00000 0.00000 -0.00002 -0.00002 3.11689 D13 1.96477 -0.00000 0.00000 -0.00005 -0.00005 1.96472 D14 -2.23476 -0.00000 0.00000 -0.00005 -0.00005 -2.23481 D15 -0.16914 -0.00000 0.00000 -0.00005 -0.00005 -0.16919 D16 -0.01773 0.00000 0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 0.00000 -0.00000 -0.00000 3.12858 D18 -3.02690 0.00000 0.00000 0.00003 0.00003 -3.02687 D19 0.11941 0.00000 0.00000 0.00003 0.00003 0.11944 D20 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D21 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D22 0.00116 0.00000 0.00000 0.00000 0.00000 0.00117 D23 -3.12669 0.00000 0.00000 0.00001 0.00001 -3.12669 D24 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D25 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 0.00000 0.00000 0.00000 0.01536 D27 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D30 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D31 1.26151 -0.00000 0.00000 0.00000 0.00000 1.26151 D32 -2.97533 0.00000 0.00000 0.00000 0.00000 -2.97533 D33 -2.97622 -0.00000 0.00000 0.00001 0.00001 -2.97621 D34 -0.80893 -0.00000 0.00000 0.00000 0.00000 -0.80892 D35 1.23742 -0.00000 0.00000 0.00000 0.00000 1.23742 D36 1.19003 0.00000 0.00000 0.00000 0.00000 1.19003 D37 -2.92587 0.00000 0.00000 0.00000 0.00000 -2.92586 D38 -0.87952 0.00000 0.00000 0.00000 0.00000 -0.87952 D39 1.23619 0.00000 0.00000 0.00001 0.00001 1.23620 D40 -0.84766 0.00000 0.00000 0.00001 0.00001 -0.84765 D41 -2.95397 -0.00000 0.00000 0.00001 0.00001 -2.95396 D42 -2.99278 0.00000 0.00000 0.00001 0.00001 -2.99276 D43 1.20656 -0.00000 0.00000 0.00001 0.00001 1.20657 D44 -0.89974 -0.00000 0.00000 0.00001 0.00001 -0.89973 D45 -0.88384 0.00000 0.00000 0.00001 0.00001 -0.88383 D46 -2.96769 0.00000 0.00000 0.00001 0.00001 -2.96768 D47 1.20919 0.00000 0.00000 0.00001 0.00001 1.20920 D48 -3.05983 0.00000 0.00000 0.00002 0.00002 -3.05980 D49 0.07816 0.00000 0.00000 0.00002 0.00002 0.07818 D50 1.16151 0.00000 0.00000 0.00002 0.00002 1.16154 D51 -1.98368 0.00000 0.00000 0.00002 0.00002 -1.98366 D52 -0.95685 0.00000 0.00000 0.00002 0.00002 -0.95683 D53 2.18114 0.00000 0.00000 0.00002 0.00002 2.18116 D54 1.11782 -0.00000 0.00000 0.00000 0.00000 1.11782 D55 -0.98361 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07331 -0.00000 0.00000 0.00000 0.00000 -3.07331 D57 -1.06847 0.00000 0.00000 0.00001 0.00001 -1.06846 D58 3.11329 0.00000 0.00000 0.00001 0.00001 3.11330 D59 1.02359 0.00000 0.00000 0.00001 0.00001 1.02359 D60 -3.12315 0.00000 0.00000 0.00001 0.00001 -3.12315 D61 1.05861 0.00000 0.00000 0.00001 0.00001 1.05861 D62 -1.03110 0.00000 0.00000 0.00001 0.00001 -1.03109 D63 1.92893 0.00000 0.00000 0.00002 0.00002 1.92895 D64 -1.21815 0.00000 0.00000 0.00002 0.00002 -1.21813 D65 -2.17669 0.00000 0.00000 0.00002 0.00002 -2.17667 D66 0.95943 0.00000 0.00000 0.00002 0.00002 0.95945 D67 -0.10597 0.00000 0.00000 0.00002 0.00002 -0.10595 D68 3.03015 0.00000 0.00000 0.00002 0.00002 3.03017 D69 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D70 3.13337 -0.00000 0.00000 -0.00001 -0.00001 3.13336 D71 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D74 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13088 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93236 -0.00000 0.00000 -0.00002 -0.00002 -2.93238 D90 0.21104 -0.00000 0.00000 -0.00001 -0.00001 0.21103 D91 0.22475 -0.00000 0.00000 -0.00002 -0.00002 0.22473 D92 -2.91503 0.00000 0.00000 -0.00001 -0.00001 -2.91504 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00001 0.00001 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00001 -0.00001 3.13166 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.036471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716887 2.594893 2 9 0 -3.549017 -0.961838 1.776670 3 9 0 -6.994110 -0.947322 -1.385862 4 8 0 -0.814742 0.224919 -1.275977 5 7 0 -2.101890 2.015401 0.698687 6 7 0 1.550926 -1.060928 0.252292 7 7 0 -1.836188 2.723539 -0.423181 8 7 0 -3.642106 3.569105 0.631589 9 7 0 8.616232 1.014798 -1.665538 10 6 0 -1.510488 -0.227563 -0.142385 11 6 0 -0.881040 -1.589892 0.279221 12 6 0 -1.350815 0.812434 0.994244 13 6 0 -2.997667 -0.432028 -0.467444 14 6 0 -0.814503 -2.562935 -0.902285 15 6 0 0.484312 -1.420846 0.894335 16 6 0 -3.942820 -0.785151 0.493560 17 6 0 -3.470365 -0.263548 -1.768789 18 6 0 2.651574 -0.990984 1.079623 19 6 0 -5.287142 -0.963864 0.218990 20 6 0 -4.810631 -0.433415 -2.097503 21 6 0 -3.185549 2.525966 1.302934 22 6 0 2.407052 -1.309698 2.386692 23 6 0 -5.697940 -0.780504 -1.092143 24 6 0 3.945294 -0.575430 0.504095 25 6 0 -2.786462 3.642782 -0.416299 26 6 0 5.143789 -0.717365 1.213517 27 6 0 3.977997 -0.023377 -0.781861 28 6 0 6.346644 -0.308186 0.660815 29 6 0 5.176096 0.387219 -1.344898 30 6 0 6.366433 0.247994 -0.623225 31 6 0 7.610779 0.672005 -1.200503 32 1 0 -1.537714 -2.008208 1.047578 33 1 0 -0.294317 1.072312 1.085248 34 1 0 -1.710198 0.424352 1.946362 35 1 0 -0.148926 -2.172599 -1.672741 36 1 0 -1.807671 -2.710419 -1.333196 37 1 0 -0.435158 -3.531235 -0.567371 38 1 0 -0.997087 1.175203 -1.371442 39 1 0 -2.754316 0.001156 -2.537045 40 1 0 -5.985206 -1.234206 1.000773 41 1 0 -5.166138 -0.300273 -3.111879 42 1 0 -3.593501 2.113597 2.214404 43 1 0 3.090661 -1.315313 3.222505 44 1 0 -2.856911 4.391226 -1.192069 45 1 0 5.146233 -1.162930 2.202314 46 1 0 3.049890 0.079716 -1.331653 47 1 0 7.271342 -0.422544 1.214919 48 1 0 5.194704 0.816582 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443038 0.000000 3 F 8.743278 4.676589 0.000000 4 O 4.605404 4.266533 6.290534 0.000000 5 N 5.066730 3.481404 6.087437 2.960046 0.000000 6 N 2.560455 5.323811 8.701385 3.096028 4.796470 7 N 5.960388 4.621161 6.403604 2.830850 1.353013 8 N 7.148898 4.674325 5.975295 4.776649 2.188782 9 N 9.351760 12.796452 15.735658 9.472008 11.021293 10 C 3.851080 2.894397 5.668721 1.404932 2.467396 11 C 2.836571 3.123285 6.368283 2.390936 3.829434 12 C 3.658206 2.931267 6.372474 2.405504 1.448653 13 C 5.009065 2.370808 4.132866 2.418774 2.855203 14 C 3.924386 4.149444 6.405591 2.812788 5.018131 15 C 1.746808 4.154148 7.832644 3.017670 4.305172 16 C 5.227573 1.353762 3.587325 3.733145 3.357706 17 C 6.243755 3.614426 3.609843 2.744776 3.626950 18 C 2.535818 6.239717 9.955891 4.363785 5.637276 19 C 6.533480 2.333978 2.342981 4.863178 4.387706 20 C 7.389970 4.108542 2.353320 4.132244 4.599202 21 C 5.931046 3.538546 5.813647 4.191220 1.341682 22 C 1.716824 5.997324 10.136337 5.113721 5.851171 23 C 7.488401 3.588989 1.339461 4.989018 4.894459 24 C 3.983695 7.611403 11.107691 5.144624 6.581695 25 C 7.093370 5.156852 6.301858 4.038380 2.088110 26 C 4.710919 8.714458 12.415242 6.526068 7.760987 27 C 4.967476 8.005169 11.027494 4.824536 6.581311 28 C 6.084588 9.979804 13.511961 7.437796 8.762317 29 C 6.286457 9.364387 12.243227 5.993432 7.732807 30 C 6.762838 10.273235 13.435569 7.210818 8.751210 31 C 8.194578 11.665078 14.695556 8.437712 9.987371 32 H 2.779035 2.381556 6.067897 3.302795 4.077922 33 H 3.339758 3.899859 7.421088 2.562089 2.075130 34 H 3.327042 2.309020 6.395696 3.350385 2.059502 35 H 4.385489 4.992494 6.959895 2.519687 5.193946 36 H 4.792728 3.970024 5.478179 3.099257 5.152522 37 H 3.834285 4.668239 7.096928 3.841211 5.928412 38 H 5.211164 4.581474 6.361573 0.972319 2.492380 39 H 6.448608 4.490773 4.494518 2.324287 3.866885 40 H 6.940293 2.571229 2.606955 5.834924 5.072607 41 H 8.342751 5.191403 2.596015 4.751948 5.410395 42 H 5.805431 3.106749 5.821966 4.844725 2.128836 43 H 2.454236 6.804463 11.093921 6.153115 6.665275 44 H 8.042155 6.160171 6.756780 4.640647 3.128827 45 H 4.446120 8.707985 12.661337 7.039734 8.055928 46 H 4.891283 7.368316 10.096519 3.867759 5.866003 47 H 6.788083 10.848344 14.510085 8.485783 9.698842 48 H 7.106960 9.826700 12.352705 6.131563 7.994515 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967686 2.255851 0.000000 9 N 7.609551 10.663786 12.730599 0.000000 10 C 3.197268 2.982269 4.422388 10.315712 0.000000 11 C 2.488972 4.473406 5.861988 10.038161 1.558813 12 C 3.532715 2.428374 3.602884 10.317820 1.548875 13 C 4.647928 3.362826 4.199076 11.764837 1.535959 14 C 3.030565 5.405571 6.924596 10.115408 2.552608 15 C 1.295926 4.929147 6.480430 8.866422 2.545180 16 C 5.505951 4.193950 4.366809 12.869783 2.575183 17 C 5.471192 3.661132 4.525543 12.154450 2.547076 18 C 1.378693 6.016320 7.784957 6.865581 4.404416 19 C 6.838838 5.091013 4.839854 14.169346 3.864692 20 C 6.810633 4.649412 4.983328 13.511646 3.841328 21 C 6.033560 2.199837 1.321850 12.262850 3.532237 22 C 2.313115 6.493648 7.967146 7.770313 4.786895 23 C 7.377818 5.257277 5.110460 14.437708 4.329265 24 C 2.456036 6.720757 8.646506 5.390157 5.504953 25 C 6.433104 1.322148 1.354853 11.768106 4.084447 26 C 3.735057 7.952274 9.793080 4.831895 6.808655 27 C 2.834900 6.440414 8.542233 4.834451 5.529384 28 C 4.871593 8.793471 10.714913 3.509023 7.898491 29 C 4.217820 7.448495 9.580793 3.511581 6.821613 30 C 5.066451 8.570375 10.619567 2.595380 7.905900 31 C 6.468036 9.698361 11.763383 1.159612 9.226395 32 H 3.327088 4.964036 5.975612 10.936279 2.141834 33 H 2.940994 2.716482 4.200890 9.325664 2.162367 34 H 3.963692 3.304068 3.917954 10.955803 2.197212 35 H 2.798404 5.327327 7.104886 9.326712 2.824713 36 H 4.063836 5.509704 6.830663 11.074540 2.769643 37 H 3.273957 6.411386 7.882693 10.188231 3.500171 38 H 3.758878 2.000158 4.091336 9.619154 1.934403 39 H 5.238657 3.566896 4.853727 11.448858 2.708102 40 H 7.575192 5.908108 5.357070 15.012303 4.726864 41 H 7.550840 5.240335 5.595383 13.920310 4.710303 42 H 6.355518 3.227543 2.150853 12.858417 3.921024 43 H 3.355244 7.340108 8.712092 7.736557 5.803125 44 H 7.158295 2.101010 2.148986 11.969021 4.924215 45 H 4.091360 8.411425 10.104170 5.634152 7.119303 46 H 2.461066 5.629288 7.798267 5.654204 4.722905 47 H 5.835867 9.773858 11.635157 3.488798 8.888241 48 H 4.850068 7.532920 9.720963 3.493037 7.133037 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529296 0.000000 14 C 1.532057 3.908653 3.081568 0.000000 15 C 1.507025 2.892267 3.867348 2.493818 0.000000 16 C 3.173019 3.085685 1.393390 3.859439 4.490459 17 C 3.557828 3.644801 1.394750 3.618233 4.906224 18 C 3.671334 4.390755 5.883857 4.291000 2.217237 19 C 4.450762 4.387588 2.448620 4.880450 5.828774 20 C 4.735816 4.804307 2.438019 4.683209 6.161374 21 C 4.826908 2.529374 3.452429 6.031730 5.404827 22 C 3.915544 4.534746 6.174737 4.771413 2.436475 23 C 5.073291 5.078185 2.793414 5.202026 6.525057 24 C 4.936922 5.496834 7.012073 5.346377 3.584050 25 C 5.612064 3.472979 4.080601 6.529604 6.168959 26 C 6.158958 6.675945 8.318073 6.586652 4.723080 27 C 5.214413 5.678852 6.994694 5.425118 4.119270 28 C 7.350360 7.785745 9.412994 7.668715 5.971556 29 C 6.575380 6.946435 8.261447 6.692278 5.504190 30 C 7.531142 7.905107 9.390052 7.716543 6.299791 31 C 8.911607 9.227502 10.690903 9.029903 7.717183 32 H 1.093884 2.827331 2.628897 2.152376 2.111177 33 H 2.842755 1.091791 3.461502 4.175632 2.618883 34 H 2.742999 1.089170 2.866604 4.223854 3.054078 35 H 2.164646 4.179445 3.549317 1.090393 2.748818 36 H 2.171201 4.246903 2.712321 1.092620 3.446458 37 H 2.164334 4.705797 4.022626 1.092554 2.726858 38 H 3.222408 2.419338 2.720796 3.771886 3.750701 39 H 3.737908 3.885613 2.128408 3.606921 4.927998 40 H 5.167172 5.066198 3.424111 5.667744 6.473085 41 H 5.614690 5.714460 3.422377 5.379468 7.016624 42 H 4.981788 2.865564 3.745335 6.269493 5.555486 43 H 4.951032 5.405475 7.173817 5.815562 3.496365 44 H 6.468581 4.456012 4.879413 7.253672 7.021184 45 H 6.341025 6.897328 8.601450 6.865051 4.848798 46 H 4.564506 5.031190 6.130391 4.701223 3.713341 47 H 8.288519 8.712947 10.405911 8.628134 6.867543 48 H 7.040393 7.345906 8.495951 7.042677 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369284 0.000000 18 C 6.623585 6.791226 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129546 2.423753 0.000000 21 C 3.491710 4.159085 6.818417 4.215512 4.791847 22 C 6.646801 7.273683 1.367406 8.001197 8.542296 23 C 2.365359 2.384782 8.629905 1.386162 1.385113 24 C 7.890908 7.762426 1.475679 9.245001 9.135355 25 C 4.666005 4.190032 7.299439 5.279980 4.851710 26 C 9.115338 9.127088 2.510762 10.481134 10.494472 27 C 8.058929 7.517300 2.482092 9.366377 8.896012 28 C 10.301870 10.113289 3.780892 11.660622 11.493859 29 C 9.375980 8.681271 3.761776 10.665390 10.048611 30 C 10.420907 9.916481 4.270238 11.746649 11.294449 31 C 11.767702 11.135078 5.705981 13.078509 12.502719 32 H 2.754512 3.835479 4.311138 3.979375 4.804529 33 H 4.136646 4.474073 3.596595 5.461202 5.726623 34 H 2.925428 4.168181 4.666849 4.207789 5.167329 35 H 4.583830 3.832186 4.100552 5.607223 4.993663 36 H 3.406252 2.990229 5.353785 4.191236 3.845346 37 H 4.579328 4.618837 4.323585 5.545404 5.575173 38 H 3.999821 2.888770 4.900287 5.050709 4.202135 39 H 3.348938 1.083057 6.579383 3.865515 2.147203 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838073 2.163536 8.897325 3.398483 1.083084 42 H 3.389111 4.640238 7.065912 4.039910 5.153758 43 H 7.562940 8.310612 2.211319 8.906863 9.566120 44 H 5.551164 4.730312 8.029457 6.047652 5.283369 45 H 9.255995 9.530179 2.741045 10.622078 10.870132 46 H 7.278557 6.543901 2.668203 8.543984 7.914393 47 H 11.243187 11.149531 4.656574 12.609537 12.527822 48 H 9.700004 8.750806 4.629251 10.935654 10.086036 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793876 8.835906 0.000000 24 C 7.817015 2.539588 9.776605 0.000000 25 C 2.088615 7.704311 5.338439 7.997311 0.000000 26 C 8.938963 3.035939 11.084365 1.399934 9.195436 27 C 7.884283 3.763272 9.710472 1.399827 7.702744 28 C 9.965312 4.416114 12.180638 2.421252 10.009193 29 C 9.027867 4.946908 10.939476 2.420815 8.652359 30 C 10.006979 5.211785 12.117211 2.794780 9.764369 31 C 11.236773 6.623737 13.388186 4.230547 10.841730 32 H 4.831077 4.224017 4.836646 5.693119 5.969590 33 H 3.243412 3.829506 6.113355 4.585531 3.882364 34 H 2.647157 4.489161 5.156188 5.921511 4.135069 35 H 6.336579 4.874076 5.750355 4.904305 6.507987 36 H 6.022247 5.793398 4.349354 6.405499 6.493219 37 H 6.910309 4.662603 5.961442 5.391955 7.551025 38 H 3.710285 5.646810 5.099100 5.568616 3.194230 39 H 4.615849 7.252671 3.371003 7.380092 4.214266 40 H 4.697688 8.506260 2.160709 9.964713 6.002089 41 H 5.603654 9.413098 2.143075 9.806588 5.336356 42 H 1.080393 6.910518 4.872139 8.184709 3.148066 43 H 7.604669 1.079786 9.805189 2.944075 8.506714 44 H 3.132449 8.545020 5.901544 8.591545 1.080254 45 H 9.156170 2.749301 11.340009 2.161333 9.637410 46 H 7.197631 4.021169 8.793286 2.144979 6.899009 47 H 10.864991 5.081477 13.177744 3.404591 10.970285 48 H 9.296400 5.885197 11.079622 3.404221 8.682615 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807077 6.140804 8.074822 7.519127 8.387943 33 H 5.726464 4.789498 6.796195 6.024980 6.925603 34 H 6.986968 6.324494 8.191578 7.632485 8.477373 35 H 6.201695 4.737543 7.149402 5.917433 7.029272 36 H 7.666863 6.402977 8.731532 7.639928 8.721940 37 H 6.497236 5.641543 7.608503 6.888033 7.781217 38 H 6.926339 5.151277 7.762789 6.223328 7.459288 39 H 8.772858 6.957392 9.651397 8.028804 9.322645 40 H 11.143021 10.193591 12.371241 11.519803 12.545807 41 H 11.188280 9.440384 12.115173 10.514593 11.810766 42 H 9.238850 8.418541 10.348195 9.620543 10.522970 43 H 2.934094 4.300164 4.263564 5.301776 5.288123 44 H 9.792637 8.146960 10.498718 8.976895 10.127193 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238655 3.322207 0.000000 34 H 9.840971 2.599022 1.779351 0.000000 35 H 8.278153 3.058740 4.261113 4.720130 0.000000 36 H 10.008276 2.496810 4.737949 4.537818 1.776506 37 H 9.099736 2.478569 4.893223 4.857083 1.774729 38 H 8.624255 4.034606 2.557303 3.475648 3.466689 39 H 10.472420 4.285696 4.507768 4.622792 3.501469 40 H 13.904318 4.514582 6.141122 4.681949 6.487713 41 H 12.955628 5.777853 6.575295 6.168825 5.545190 42 H 11.801511 4.751528 3.639215 2.544056 6.733978 43 H 6.629019 5.160646 4.661190 5.263386 5.932394 44 H 11.108790 6.907174 4.771609 5.186596 7.116742 45 H 4.584772 6.835427 5.986963 7.042417 6.638841 46 H 4.601056 5.573714 4.243864 5.789870 3.927046 47 H 2.673484 8.952195 7.713015 9.050984 8.152401 48 H 2.675298 8.048721 6.475216 8.136713 6.159147 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807583 0.000000 39 H 3.114166 4.662177 2.413477 0.000000 40 H 5.007836 6.207935 6.026109 4.947820 0.000000 41 H 4.500202 6.268637 4.752593 2.497635 4.296163 42 H 6.248663 7.041132 4.525510 5.267154 4.289631 43 H 6.833329 5.630708 6.634509 8.310792 9.344198 44 H 7.180124 8.307859 3.719398 4.592624 6.800019 45 H 7.953071 6.665730 7.481911 9.286297 11.196327 46 H 5.601852 5.076284 4.192815 5.928571 9.423352 47 H 9.703387 8.498862 8.809595 10.713102 13.283099 48 H 7.904874 7.330878 6.277370 7.993159 11.847287 41 42 43 44 45 41 H 0.000000 42 H 6.055514 0.000000 43 H 10.456073 7.579691 0.000000 44 H 5.570311 4.163438 9.350223 0.000000 45 H 11.633135 9.333742 2.299867 10.316046 0.000000 46 H 8.415267 7.800374 4.763205 7.314294 4.292756 47 H 13.169169 11.201597 4.722873 11.469415 2.457480 48 H 10.449397 9.982945 6.317881 8.883963 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6426263140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6004552622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 0.000006 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3213 504. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3517 3022. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000392 -0.000001942 -0.000000976 2 9 0.000000191 -0.000001377 -0.000000266 3 9 -0.000000166 0.000000942 -0.000000326 4 8 -0.000000182 0.000000966 0.000000320 5 7 -0.000000244 -0.000000203 0.000001518 6 7 -0.000000239 -0.000000098 -0.000000834 7 7 -0.000000284 0.000000031 0.000002009 8 7 -0.000000042 -0.000000491 0.000002702 9 7 -0.000000024 0.000001083 0.000000308 10 6 0.000000080 0.000000075 -0.000000232 11 6 0.000000169 -0.000000376 -0.000001210 12 6 0.000000045 -0.000000804 0.000000885 13 6 -0.000000021 0.000000147 0.000000433 14 6 -0.000000140 0.000000863 -0.000001399 15 6 -0.000000070 -0.000000597 -0.000001195 16 6 0.000000248 -0.000000358 -0.000000880 17 6 -0.000000111 0.000001253 0.000000015 18 6 0.000000510 -0.000000989 -0.000000487 19 6 -0.000000306 -0.000000234 -0.000000511 20 6 0.000000027 0.000001525 -0.000000094 21 6 0.000000207 -0.000000853 0.000002307 22 6 -0.000000096 -0.000001434 -0.000001186 23 6 0.000000012 0.000000643 0.000000190 24 6 -0.000000043 -0.000000385 -0.000000564 25 6 0.000000386 0.000000467 0.000002680 26 6 -0.000000196 -0.000000866 -0.000000757 27 6 -0.000000013 0.000000445 0.000000231 28 6 0.000000268 -0.000000280 -0.000000818 29 6 0.000000024 0.000001064 -0.000000108 30 6 -0.000000155 0.000000193 0.000000230 31 6 -0.000000028 0.000001038 0.000000161 32 1 -0.000000042 -0.000000739 -0.000001291 33 1 0.000000008 -0.000000716 0.000000816 34 1 0.000000169 -0.000001334 0.000000498 35 1 -0.000000094 0.000001150 -0.000001472 36 1 -0.000000133 0.000000902 -0.000001802 37 1 0.000000028 0.000000336 -0.000002426 38 1 0.000000064 0.000000905 0.000000925 39 1 -0.000000250 0.000001790 0.000000157 40 1 0.000000110 -0.000000757 -0.000000516 41 1 -0.000000137 0.000002181 0.000000146 42 1 0.000000159 -0.000001767 0.000001752 43 1 0.000000113 -0.000002315 -0.000001000 44 1 -0.000000112 0.000000796 0.000003308 45 1 0.000000135 -0.000001558 -0.000000993 46 1 -0.000000128 0.000000959 -0.000000083 47 1 0.000000007 -0.000000877 -0.000000630 48 1 -0.000000096 0.000001595 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000000930 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 0.000000106 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.55D-11 DEPred=-5.04D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.72747806D-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= 2.86040962D-03 Quartic linear search produced a step of -0.69725. Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64460 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 -0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 -0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 0.00000 -3.13960 D3 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83086 -0.00000 0.00001 0.00000 0.00001 -2.83085 D6 -0.74550 -0.00000 0.00001 0.00000 0.00001 -0.74549 D7 1.36991 0.00000 0.00001 0.00000 0.00001 1.36991 D8 3.03580 0.00000 0.00002 0.00000 0.00002 3.03582 D9 0.01144 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.038007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716854 2.594900 2 9 0 -3.549019 -0.961886 1.776659 3 9 0 -6.994107 -0.947360 -1.385879 4 8 0 -0.814746 0.224930 -1.275968 5 7 0 -2.101908 2.015404 0.698687 6 7 0 1.550928 -1.060921 0.252293 7 7 0 -1.836203 2.723537 -0.423183 8 7 0 -3.642094 3.569139 0.631605 9 7 0 8.616245 1.014754 -1.665553 10 6 0 -1.510495 -0.227558 -0.142381 11 6 0 -0.881038 -1.589885 0.279224 12 6 0 -1.350836 0.812436 0.994251 13 6 0 -2.997671 -0.432034 -0.467445 14 6 0 -0.814497 -2.562925 -0.902283 15 6 0 0.484313 -1.420831 0.894337 16 6 0 -3.942821 -0.785184 0.493550 17 6 0 -3.470369 -0.263538 -1.768788 18 6 0 2.651576 -0.990970 1.079625 19 6 0 -5.287142 -0.963909 0.218975 20 6 0 -4.810633 -0.433415 -2.097508 21 6 0 -3.185549 2.525993 1.302948 22 6 0 2.407050 -1.309667 2.386697 23 6 0 -5.697940 -0.780531 -1.092154 24 6 0 3.945297 -0.575426 0.504095 25 6 0 -2.786458 3.642799 -0.416292 26 6 0 5.143792 -0.717370 1.213514 27 6 0 3.978002 -0.023374 -0.781862 28 6 0 6.346650 -0.308202 0.660809 29 6 0 5.176104 0.387210 -1.344903 30 6 0 6.366442 0.247975 -0.623231 31 6 0 7.610790 0.671974 -1.200514 32 1 0 -1.537710 -2.008206 1.047580 33 1 0 -0.294339 1.072315 1.085272 34 1 0 -1.710233 0.424353 1.946363 35 1 0 -0.148931 -2.172580 -1.672744 36 1 0 -1.807666 -2.710420 -1.333188 37 1 0 -0.435139 -3.531221 -0.567374 38 1 0 -0.997091 1.175215 -1.371431 39 1 0 -2.754323 0.001186 -2.537040 40 1 0 -5.985203 -1.234272 1.000754 41 1 0 -5.166139 -0.300260 -3.111882 42 1 0 -3.593499 2.113631 2.214421 43 1 0 3.090657 -1.315272 3.222512 44 1 0 -2.856903 4.391242 -1.192063 45 1 0 5.146236 -1.162935 2.202312 46 1 0 3.049895 0.079726 -1.331652 47 1 0 7.271348 -0.422568 1.214911 48 1 0 5.194714 0.816572 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743278 4.676590 0.000000 4 O 4.605394 4.266534 6.290537 0.000000 5 N 5.066720 3.481438 6.087446 2.960042 0.000000 6 N 2.560455 5.323811 8.701387 3.096031 4.796484 7 N 5.960372 4.621189 6.403612 2.830839 1.353013 8 N 7.148887 4.674398 5.975366 4.776658 2.188781 9 N 9.351761 12.796468 15.735667 9.472022 11.021331 10 C 3.851074 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368283 2.390935 3.829436 12 C 3.658196 2.931278 6.372473 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855208 14 C 3.924392 4.149418 6.405583 2.812788 5.018130 15 C 1.746809 4.154141 7.832645 3.017667 4.305175 16 C 5.227567 1.353762 3.587325 3.733146 3.357728 17 C 6.243756 3.614426 3.609843 2.744778 3.626941 18 C 2.535818 6.239718 9.955894 4.363785 5.637287 19 C 6.533476 2.333978 2.342982 4.863180 4.387726 20 C 7.389971 4.108542 2.353320 4.132246 4.599197 21 C 5.931039 3.538617 5.813698 4.191229 1.341681 22 C 1.716823 5.997320 10.136338 5.113714 5.851169 23 C 7.488400 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611409 11.107696 5.144629 6.581714 25 C 7.093355 5.156904 6.301902 4.038381 2.088110 26 C 4.710919 8.714464 12.415246 6.526073 7.761010 27 C 4.967476 8.005178 11.027501 4.824545 6.581333 28 C 6.084588 9.979814 13.511967 7.437804 8.762346 29 C 6.286457 9.364400 12.243235 5.993444 7.732835 30 C 6.762838 10.273247 13.435577 7.210829 8.751241 31 C 8.194578 11.665093 14.695565 8.437725 9.987406 32 H 2.779036 2.381534 6.067899 3.302795 4.077926 33 H 3.339733 3.899863 7.421089 2.562096 2.075131 34 H 3.327046 2.309024 6.395683 3.350386 2.059502 35 H 4.385501 4.992470 6.959878 2.519682 5.193940 36 H 4.792731 3.969991 5.478168 3.099265 5.152524 37 H 3.834295 4.668214 7.096925 3.841208 5.928413 38 H 5.211149 4.581485 6.361583 0.972319 2.492374 39 H 6.448612 4.490774 4.494517 2.324290 3.866866 40 H 6.940287 2.571228 2.606957 5.834925 5.072634 41 H 8.342754 5.191402 2.596015 4.751950 5.410383 42 H 5.805428 3.106834 5.822024 4.844737 2.128836 43 H 2.454235 6.804460 11.093922 6.153107 6.665270 44 H 8.042138 6.160220 6.756826 4.640646 3.128827 45 H 4.446120 8.707988 12.661339 7.039737 8.055949 46 H 4.891283 7.368326 10.096526 3.867769 5.866021 47 H 6.788083 10.848353 14.510090 8.485791 9.698872 48 H 7.106960 9.826714 12.352714 6.131577 7.994544 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967697 2.255850 0.000000 9 N 7.609551 10.663822 12.730620 0.000000 10 C 3.197275 2.982264 4.422406 10.315729 0.000000 11 C 2.488972 4.473401 5.862007 10.038161 1.558814 12 C 3.532733 2.428375 3.602885 10.317859 1.548875 13 C 4.647932 3.362826 4.199116 11.764851 1.535959 14 C 3.030561 5.405562 6.924617 10.115398 2.552607 15 C 1.295926 4.929142 6.480437 8.866422 2.545180 16 C 5.505953 4.193967 4.366878 12.869796 2.575183 17 C 5.471198 3.661116 4.525571 12.154461 2.547077 18 C 1.378694 6.016323 7.784959 6.865582 4.404421 19 C 6.838839 5.091032 4.839935 14.169359 3.864693 20 C 6.810637 4.649402 4.983370 13.511655 3.841329 21 C 6.033576 2.199837 1.321850 12.262878 3.532255 22 C 2.313115 6.493639 7.967134 7.770314 4.786893 23 C 7.377821 5.257283 5.110526 14.437719 4.329266 24 C 2.456036 6.720770 8.646513 5.390158 5.504962 25 C 6.433110 1.322148 1.354853 11.768132 4.084455 26 C 3.735056 7.952292 9.793087 4.831895 6.808664 27 C 2.834902 6.440431 8.542242 4.834452 5.529396 28 C 4.871593 8.793495 10.714925 3.509023 7.898502 29 C 4.217822 7.448519 9.580807 3.511581 6.821627 30 C 5.066451 8.570402 10.619582 2.595381 7.905914 31 C 6.468037 9.698393 11.763401 1.159612 9.226410 32 H 3.327088 4.964034 5.975637 10.936278 2.141834 33 H 2.941014 2.716488 4.200881 9.325710 2.162368 34 H 3.963721 3.304068 3.917953 10.955851 2.197211 35 H 2.798405 5.327312 7.104896 9.326707 2.824708 36 H 4.063835 5.509701 6.830694 11.074535 2.769645 37 H 3.273942 6.411378 7.882716 10.188201 3.500171 38 H 3.758880 2.000146 4.091340 9.619173 1.934404 39 H 5.238668 3.566866 4.853734 11.448870 2.708104 40 H 7.575190 5.908134 5.357162 15.012315 4.726864 41 H 7.550846 5.240317 5.595414 13.920318 4.710303 42 H 6.355537 3.227542 2.150854 12.858444 3.921044 43 H 3.355244 7.340097 8.712072 7.736558 5.803122 44 H 7.158297 2.101011 2.148986 11.969043 4.924222 45 H 4.091359 8.411440 10.104176 5.634152 7.119310 46 H 2.461069 5.629299 7.798275 5.654204 4.722917 47 H 5.835866 9.773884 11.635170 3.488798 8.888252 48 H 4.850070 7.532945 9.720978 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173011 3.085689 1.393390 3.859420 4.490456 17 C 3.557834 3.644795 1.394750 3.618240 4.906228 18 C 3.671335 4.390770 5.883861 4.290998 2.217238 19 C 4.450756 4.387591 2.448620 4.880433 5.828772 20 C 4.735820 4.804301 2.438019 4.683212 6.161377 21 C 4.826927 2.529375 3.452464 6.031750 5.404837 22 C 3.915544 4.534747 6.174736 4.771416 2.436475 23 C 5.073291 5.078183 2.793414 5.202018 6.525058 24 C 4.936922 5.496858 7.012079 5.346372 3.584050 25 C 5.612072 3.472981 4.080624 6.529612 6.168958 26 C 6.158957 6.675970 8.318080 6.586644 4.723079 27 C 5.214415 5.678879 6.994703 5.425115 4.119271 28 C 7.350359 7.785776 9.413003 7.668707 5.971555 29 C 6.575382 6.946467 8.261458 6.692273 5.504190 30 C 7.531143 7.905140 9.390063 7.716535 6.299791 31 C 8.911608 9.227538 10.690915 9.029894 7.717183 32 H 1.093884 2.827329 2.628898 2.152375 2.111177 33 H 2.842752 1.091791 3.461502 4.175633 2.618881 34 H 2.743004 1.089171 2.866595 4.223856 3.054095 35 H 2.164646 4.179445 3.549305 1.090393 2.748823 36 H 2.171201 4.246903 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726855 38 H 3.222407 2.419337 2.720802 3.771887 3.750696 39 H 3.737921 3.885604 2.128409 3.606941 4.928006 40 H 5.167162 5.066203 3.424111 5.667721 6.473079 41 H 5.614697 5.714452 3.422377 5.379476 7.016629 42 H 4.981813 2.865564 3.745374 6.269519 5.555501 43 H 4.951032 5.405474 7.173816 5.815566 3.496365 44 H 6.468586 4.456013 4.879434 7.253677 7.021181 45 H 6.341023 6.897350 8.601455 6.865043 4.848797 46 H 4.564510 5.031215 6.130400 4.701222 3.713343 47 H 8.288518 8.712978 10.405919 8.628124 6.867543 48 H 7.040396 7.345938 8.495963 7.042671 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791231 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491772 4.159107 6.818425 4.215578 4.791877 22 C 6.646800 7.273685 1.367406 8.001196 8.542297 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890914 7.762433 1.475678 9.245006 9.135360 25 C 4.666050 4.190042 7.299438 5.280032 4.851730 26 C 9.115344 9.127095 2.510762 10.481139 10.494478 27 C 8.058937 7.517309 2.482092 9.366385 8.896019 28 C 10.301878 10.113298 3.780892 11.660629 11.493865 29 C 9.375991 8.681281 3.761775 10.665399 10.048619 30 C 10.420917 9.916490 4.270238 11.746658 11.294457 31 C 11.767714 11.135088 5.705981 13.078521 12.502729 32 H 2.754504 3.835488 4.311138 3.979370 4.804536 33 H 4.136648 4.474073 3.596609 5.461204 5.726623 34 H 2.925422 4.168168 4.666878 4.207780 5.167314 35 H 4.583809 3.832181 4.100558 5.607201 4.993654 36 H 3.406228 2.990243 5.353785 4.191212 3.845353 37 H 4.579314 4.618849 4.323574 5.545391 5.575182 38 H 3.999831 2.888773 4.900286 5.050721 4.202140 39 H 3.348938 1.083056 6.579391 3.865514 2.147202 40 H 2.151803 3.864851 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389181 4.640265 7.065923 4.039985 5.153794 43 H 7.562939 8.310613 2.211318 8.906863 9.566120 44 H 5.551207 4.730320 8.029452 6.047705 5.283390 45 H 9.255999 9.530185 2.741044 10.622081 10.870137 46 H 7.278565 6.543910 2.668203 8.543992 7.914401 47 H 11.243195 11.149539 4.656573 12.609544 12.527828 48 H 9.700016 8.750817 4.629251 10.935666 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793926 8.835906 0.000000 24 C 7.817028 2.539588 9.776610 0.000000 25 C 2.088616 7.704297 5.338480 7.997317 0.000000 26 C 8.938977 3.035940 11.084369 1.399933 9.195445 27 C 7.884298 3.763271 9.710480 1.399827 7.702752 28 C 9.965330 4.416115 12.180645 2.421252 10.009207 29 C 9.027886 4.946907 10.939485 2.420815 8.652374 30 C 10.007000 5.211785 12.117219 2.794780 9.764386 31 C 11.236798 6.623737 13.388196 4.230548 10.841751 32 H 4.831101 4.224016 4.836648 5.693118 5.969602 33 H 3.243401 3.829498 6.113356 4.585558 3.882362 34 H 2.647155 4.489180 5.156175 5.921547 4.135069 35 H 6.336590 4.874086 5.750338 4.904307 6.507984 36 H 6.022274 5.793400 4.349344 6.405497 6.493236 37 H 6.910332 4.662604 5.961439 5.391937 7.551032 38 H 3.710289 5.646798 5.099110 5.568621 3.194228 39 H 4.615854 7.252675 3.371002 7.380101 4.214255 40 H 4.697762 8.506258 2.160709 9.964717 6.002150 41 H 5.603674 9.413100 2.143075 9.806594 5.336365 42 H 1.080393 6.910516 4.872196 8.184723 3.148067 43 H 7.604657 1.079786 9.805189 2.944074 8.506695 44 H 3.132450 8.545003 5.901586 8.591546 1.080254 45 H 9.156182 2.749303 11.340012 2.161333 9.637416 46 H 7.197645 4.021167 8.793294 2.144979 6.899014 47 H 10.865010 5.081479 13.177750 3.404591 10.970301 48 H 9.296421 5.885196 11.079632 3.404221 8.682631 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726491 4.789533 6.796229 6.025020 6.925642 34 H 6.987006 6.324531 8.191620 7.632526 8.477417 35 H 6.201696 4.737545 7.149401 5.917432 7.029270 36 H 7.666858 6.402978 8.731526 7.639928 8.721937 37 H 6.497214 5.641525 7.608478 6.888011 7.781192 38 H 6.926345 5.151287 7.762799 6.223342 7.459302 39 H 8.772867 6.957403 9.651408 8.028815 9.322656 40 H 11.143024 10.193598 12.371247 11.519812 12.545816 41 H 11.188285 9.440391 12.115179 10.514600 11.810773 42 H 9.238865 8.418558 10.348214 9.620564 10.522992 43 H 2.934096 4.300161 4.263566 5.301774 5.288123 44 H 9.792642 8.146964 10.498728 8.976905 10.127206 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238699 3.322198 0.000000 34 H 9.841017 2.599022 1.779351 0.000000 35 H 8.278149 3.058740 4.261120 4.720134 0.000000 36 H 10.008272 2.496806 4.737952 4.537813 1.776506 37 H 9.099708 2.478571 4.893221 4.857088 1.774729 38 H 8.624272 4.034607 2.557310 3.475647 3.466684 39 H 10.472432 4.285710 4.507769 4.622781 3.501477 40 H 13.904329 4.514572 6.141125 4.681942 6.487687 41 H 12.955635 5.777864 6.575294 6.168808 5.545185 42 H 11.801535 4.751560 3.639199 2.544053 6.733996 43 H 6.629020 5.160645 4.661177 5.263402 5.932405 44 H 11.108808 6.907185 4.771609 5.186596 7.116736 45 H 4.584772 6.835423 5.986984 7.042454 6.638842 46 H 4.601056 5.573717 4.243897 5.789903 3.927049 47 H 2.673484 8.952192 7.713048 9.051027 8.152400 48 H 2.675298 8.048724 6.475258 8.136753 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807581 0.000000 39 H 3.114197 4.662199 2.413474 0.000000 40 H 5.007804 6.207915 6.026122 4.947820 0.000000 41 H 4.500218 6.268652 4.752595 2.497633 4.296163 42 H 6.248695 7.041163 4.525516 5.267165 4.289719 43 H 6.833331 5.630711 6.634494 8.310794 9.344196 44 H 7.180140 8.307863 3.719395 4.592611 6.800082 45 H 7.953064 6.665709 7.481914 9.286305 11.196327 46 H 5.601858 5.076271 4.192824 5.928581 9.423359 47 H 9.703379 8.498835 8.809605 10.713112 13.283104 48 H 7.904876 7.330857 6.277387 7.993171 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055541 0.000000 43 H 10.456074 7.579681 0.000000 44 H 5.570320 4.163439 9.350200 0.000000 45 H 11.633139 9.333755 2.299873 10.316049 0.000000 46 H 8.415273 7.800390 4.763202 7.314295 4.292755 47 H 13.169175 11.201617 4.722876 11.469426 2.457479 48 H 10.449405 9.982967 6.317878 8.883975 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6404975161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5983266089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2443 949. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000100 -0.000001875 -0.000001261 2 9 0.000000068 -0.000001315 -0.000000446 3 9 -0.000000121 0.000000928 -0.000000239 4 8 -0.000000065 0.000000895 0.000000293 5 7 0.000000315 -0.000000265 0.000001879 6 7 -0.000000014 -0.000000089 -0.000000714 7 7 0.000000001 0.000000334 0.000002087 8 7 0.000000007 -0.000000477 0.000002759 9 7 -0.000000042 0.000001203 0.000000346 10 6 -0.000000035 -0.000000025 -0.000000048 11 6 0.000000007 -0.000000200 -0.000001009 12 6 -0.000000056 -0.000000817 0.000000674 13 6 -0.000000108 0.000000332 -0.000000254 14 6 -0.000000047 0.000000555 -0.000001736 15 6 0.000000068 -0.000000673 -0.000000892 16 6 0.000000084 -0.000000267 -0.000000237 17 6 -0.000000015 0.000001136 0.000000166 18 6 -0.000000022 -0.000000733 -0.000000812 19 6 0.000000061 -0.000000188 -0.000000253 20 6 -0.000000077 0.000001473 0.000000013 21 6 -0.000000119 -0.000001083 0.000001795 22 6 0.000000183 -0.000001755 -0.000000933 23 6 -0.000000028 0.000000782 -0.000000313 24 6 0.000000051 -0.000000343 -0.000000521 25 6 -0.000000104 0.000000208 0.000002818 26 6 0.000000164 -0.000000808 -0.000000681 27 6 -0.000000030 0.000000548 -0.000000252 28 6 -0.000000003 -0.000000410 -0.000000562 29 6 0.000000071 0.000000920 0.000000170 30 6 0.000000090 0.000000491 -0.000000152 31 6 -0.000000369 0.000000752 0.000000282 32 1 0.000000086 -0.000000730 -0.000001271 33 1 0.000000052 -0.000000761 0.000000740 34 1 0.000000188 -0.000001386 0.000000515 35 1 -0.000000065 0.000001153 -0.000001440 36 1 -0.000000038 0.000000940 -0.000001751 37 1 -0.000000044 0.000000386 -0.000002405 38 1 -0.000000105 0.000000922 0.000000938 39 1 -0.000000130 0.000001751 0.000000231 40 1 0.000000025 -0.000000731 -0.000000475 41 1 -0.000000162 0.000002147 0.000000116 42 1 0.000000128 -0.000001538 0.000001773 43 1 0.000000189 -0.000002309 -0.000001018 44 1 -0.000000068 0.000000811 0.000003326 45 1 0.000000103 -0.000001569 -0.000001003 46 1 -0.000000066 0.000000904 -0.000000038 47 1 0.000000032 -0.000000848 -0.000000591 48 1 -0.000000140 0.000001623 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000044 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= -1.82D-11 DEPred=-3.04D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.65777224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041113D-03 Quartic linear search produced a step of -0.29998. Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 -0.00000 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3.13928 D101 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D102 0.02599 0.00000 0.00000 -0.00000 -0.00000 0.02599 D103 0.00997 0.00000 0.00000 -0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000008 0.000004 NO Predicted change in Energy=-1.445304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716867 2.594895 2 9 0 -3.549015 -0.961875 1.776662 3 9 0 -6.994110 -0.947350 -1.385868 4 8 0 -0.814747 0.224928 -1.275974 5 7 0 -2.101902 2.015405 0.698686 6 7 0 1.550927 -1.060920 0.252292 7 7 0 -1.836202 2.723538 -0.423185 8 7 0 -3.642100 3.569128 0.631601 9 7 0 8.616246 1.014762 -1.665544 10 6 0 -1.510493 -0.227558 -0.142384 11 6 0 -0.881038 -1.589886 0.279220 12 6 0 -1.350828 0.812437 0.994246 13 6 0 -2.997670 -0.432032 -0.467444 14 6 0 -0.814499 -2.562926 -0.902287 15 6 0 0.484313 -1.420835 0.894334 16 6 0 -3.942819 -0.785176 0.493554 17 6 0 -3.470370 -0.263539 -1.768787 18 6 0 2.651576 -0.990973 1.079624 19 6 0 -5.287141 -0.963898 0.218983 20 6 0 -4.810635 -0.433414 -2.097503 21 6 0 -3.185548 2.525985 1.302945 22 6 0 2.407050 -1.309679 2.386694 23 6 0 -5.697941 -0.780524 -1.092147 24 6 0 3.945297 -0.575427 0.504095 25 6 0 -2.786464 3.642793 -0.416296 26 6 0 5.143791 -0.717365 1.213518 27 6 0 3.978003 -0.023378 -0.781862 28 6 0 6.346648 -0.308195 0.660815 29 6 0 5.176105 0.387209 -1.344901 30 6 0 6.366441 0.247979 -0.623227 31 6 0 7.610790 0.671980 -1.200507 32 1 0 -1.537710 -2.008206 1.047576 33 1 0 -0.294331 1.072317 1.085259 34 1 0 -1.710219 0.424355 1.946362 35 1 0 -0.148930 -2.172583 -1.672747 36 1 0 -1.807668 -2.710418 -1.333193 37 1 0 -0.435144 -3.531223 -0.567378 38 1 0 -0.997093 1.175213 -1.371437 39 1 0 -2.754325 0.001181 -2.537041 40 1 0 -5.985201 -1.234256 1.000763 41 1 0 -5.166144 -0.300261 -3.111877 42 1 0 -3.593495 2.113622 2.214419 43 1 0 3.090658 -1.315290 3.222508 44 1 0 -2.856913 4.391235 -1.192067 45 1 0 5.146233 -1.162927 2.202317 46 1 0 3.049898 0.079718 -1.331655 47 1 0 7.271345 -0.422556 1.214919 48 1 0 5.194716 0.816568 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066725 3.481431 6.087444 2.960043 0.000000 6 N 2.560455 5.323808 8.701387 3.096033 4.796479 7 N 5.960381 4.621182 6.403608 2.830842 1.353013 8 N 7.148892 4.674379 5.975343 4.776655 2.188781 9 N 9.351760 12.796462 15.735670 9.472023 11.021323 10 C 3.851077 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123273 6.368283 2.390936 3.829436 12 C 3.658201 2.931277 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924389 4.149424 6.405586 2.812788 5.018131 15 C 1.746808 4.154140 7.832644 3.017670 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357723 17 C 6.243756 3.614426 3.609843 2.744777 3.626943 18 C 2.535818 6.239714 9.955893 4.363789 5.637284 19 C 6.533474 2.333978 2.342982 4.863179 4.387722 20 C 7.389970 4.108542 2.353320 4.132245 4.599198 21 C 5.931042 3.538599 5.813684 4.191227 1.341681 22 C 1.716823 5.997317 10.136336 5.113720 5.851171 23 C 7.488398 3.588989 1.339461 4.989019 4.894466 24 C 3.983694 7.611405 11.107696 5.144632 6.581709 25 C 7.093363 5.156890 6.301886 4.038380 2.088110 26 C 4.710919 8.714458 12.415246 6.526075 7.761002 27 C 4.967476 8.005175 11.027503 4.824547 6.581330 28 C 6.084588 9.979808 13.511967 7.437806 8.762337 29 C 6.286457 9.364396 12.243238 5.993446 7.732830 30 C 6.762838 10.273242 13.435578 7.210831 8.751234 31 C 8.194578 11.665087 14.695567 8.437726 9.987398 32 H 2.779035 2.381537 6.067896 3.302794 4.077925 33 H 3.339746 3.899864 7.421089 2.562093 2.075130 34 H 3.327045 2.309026 6.395689 3.350386 2.059502 35 H 4.385498 4.992476 6.959884 2.519683 5.193942 36 H 4.792729 3.969999 5.478172 3.099262 5.152524 37 H 3.834290 4.668219 7.096926 3.841209 5.928413 38 H 5.211157 4.581483 6.361580 0.972319 2.492376 39 H 6.448612 4.490774 4.494517 2.324289 3.866870 40 H 6.940284 2.571228 2.606957 5.834925 5.072628 41 H 8.342753 5.191402 2.596015 4.751949 5.410386 42 H 5.805428 3.106813 5.822010 4.844734 2.128836 43 H 2.454235 6.804456 11.093920 6.153113 6.665275 44 H 8.042147 6.160206 6.756807 4.640646 3.128827 45 H 4.446119 8.707982 12.661338 7.039740 8.055940 46 H 4.891284 7.368324 10.096529 3.867772 5.866022 47 H 6.788082 10.848346 14.510090 8.485792 9.698862 48 H 7.106961 9.826711 12.352718 6.131579 7.994541 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663819 12.730620 0.000000 10 C 3.197273 2.982265 4.422400 10.315727 0.000000 11 C 2.488973 4.473403 5.862001 10.038162 1.558814 12 C 3.532726 2.428375 3.602885 10.317848 1.548875 13 C 4.647931 3.362824 4.199103 11.764850 1.535959 14 C 3.030564 5.405563 6.924610 10.115402 2.552607 15 C 1.295926 4.929145 6.480435 8.866422 2.545180 16 C 5.505951 4.193962 4.366858 12.869794 2.575183 17 C 5.471198 3.661117 4.525560 12.154464 2.547077 18 C 1.378694 6.016326 7.784960 6.865581 4.404421 19 C 6.838838 5.091025 4.839911 14.169358 3.864693 20 C 6.810637 4.649401 4.983354 13.511659 3.841328 21 C 6.033569 2.199837 1.321850 12.262873 3.532250 22 C 2.313115 6.493646 7.967140 7.770313 4.786895 23 C 7.377820 5.257279 5.110505 14.437721 4.329266 24 C 2.456036 6.720770 8.646513 5.390157 5.504961 25 C 6.433109 1.322148 1.354853 11.768134 4.084452 26 C 3.735057 7.952289 9.793085 4.831895 6.808662 27 C 2.834901 6.440433 8.542245 4.834451 5.529396 28 C 4.871594 8.793492 10.714923 3.509022 7.898500 29 C 4.217821 7.448520 9.580809 3.511581 6.821626 30 C 5.066451 8.570401 10.619582 2.595380 7.905912 31 C 6.468037 9.698390 11.763401 1.159612 9.226408 32 H 3.327088 4.964034 5.975629 10.936278 2.141834 33 H 2.941006 2.716487 4.200884 9.325697 2.162368 34 H 3.963709 3.304068 3.917953 10.955834 2.197212 35 H 2.798408 5.327315 7.104892 9.326711 2.824710 36 H 4.063837 5.509701 6.830685 11.074538 2.769644 37 H 3.273948 6.411380 7.882709 10.188209 3.500171 38 H 3.758882 2.000149 4.091339 9.619175 1.934404 39 H 5.238668 3.566871 4.853729 11.448875 2.708103 40 H 7.575189 5.908126 5.357136 15.012313 4.726864 41 H 7.550846 5.240318 5.595401 13.920324 4.710303 42 H 6.355529 3.227542 2.150854 12.858436 3.921039 43 H 3.355244 7.340106 8.712081 7.736557 5.803124 44 H 7.158298 2.101010 2.148986 11.969049 4.924219 45 H 4.091360 8.411437 10.104172 5.634151 7.119308 46 H 2.461068 5.629305 7.798281 5.654204 4.722917 47 H 5.835867 9.773879 11.635166 3.488798 8.888250 48 H 4.850069 7.532947 9.720983 3.493037 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859425 4.490455 17 C 3.557833 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390765 5.883861 4.291000 2.217238 19 C 4.450757 4.387591 2.448620 4.880437 5.828771 20 C 4.735819 4.804303 2.438019 4.683212 6.161377 21 C 4.826922 2.529375 3.452454 6.031745 5.404834 22 C 3.915543 4.534748 6.174736 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202020 6.525057 24 C 4.936922 5.496850 7.012079 5.346375 3.584050 25 C 5.612069 3.472980 4.080615 6.529608 6.168959 26 C 6.158958 6.675961 8.318079 6.586649 4.723080 27 C 5.214415 5.678873 6.994704 5.425116 4.119271 28 C 7.350360 7.785765 9.413001 7.668711 5.971556 29 C 6.575382 6.946459 8.261458 6.692275 5.504191 30 C 7.531143 7.905130 9.390063 7.716539 6.299791 31 C 8.911608 9.227528 10.690914 9.029897 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618882 34 H 2.743003 1.089171 2.866599 4.223856 3.054088 35 H 2.164646 4.179445 3.549309 1.090393 2.748823 36 H 2.171201 4.246903 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726855 38 H 3.222407 2.419338 2.720799 3.771886 3.750699 39 H 3.737918 3.885606 2.128408 3.606937 4.928006 40 H 5.167164 5.066202 3.424111 5.667727 6.473079 41 H 5.614696 5.714454 3.422377 5.379475 7.016628 42 H 4.981806 2.865564 3.745364 6.269512 5.555495 43 H 4.951032 5.405476 7.173816 5.815564 3.496365 44 H 6.468583 4.456013 4.879425 7.253674 7.021183 45 H 6.341024 6.897341 8.601453 6.865048 4.848798 46 H 4.564510 5.031211 6.130402 4.701222 3.713343 47 H 8.288518 8.712966 10.405918 8.628129 6.867543 48 H 7.040395 7.345932 8.495965 7.042673 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791232 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491756 4.159099 6.818422 4.215561 4.791868 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890912 7.762435 1.475678 9.245005 9.135362 25 C 4.666036 4.190035 7.299441 5.280016 4.851720 26 C 9.115340 9.127095 2.510762 10.481136 10.494479 27 C 8.058936 7.517311 2.482092 9.366385 8.896022 28 C 10.301875 10.113299 3.780892 11.660627 11.493867 29 C 9.375990 8.681284 3.761776 10.665399 10.048623 30 C 10.420915 9.916493 4.270238 11.746657 11.294460 31 C 11.767711 11.135091 5.705981 13.078519 12.502732 32 H 2.754504 3.835484 4.311138 3.979369 4.804533 33 H 4.136648 4.474072 3.596605 5.461204 5.726622 34 H 2.925426 4.168173 4.666866 4.207785 5.167320 35 H 4.583815 3.832184 4.100558 5.607207 4.993658 36 H 3.406235 2.990240 5.353786 4.191219 3.845352 37 H 4.579317 4.618847 4.323577 5.545395 5.575181 38 H 3.999828 2.888771 4.900290 5.050717 4.202137 39 H 3.348938 1.083056 6.579392 3.865514 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389163 4.640257 7.065917 4.039966 5.153784 43 H 7.562937 8.310614 2.211318 8.906860 9.566121 44 H 5.551192 4.730313 8.029458 6.047687 5.283377 45 H 9.255995 9.530185 2.741044 10.622077 10.870137 46 H 7.278566 6.543913 2.668203 8.543994 7.914405 47 H 11.243191 11.149540 4.656573 12.609541 12.527830 48 H 9.700016 8.750821 4.629251 10.935667 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793911 8.835905 0.000000 24 C 7.817024 2.539588 9.776610 0.000000 25 C 2.088616 7.704305 5.338465 7.997319 0.000000 26 C 8.938971 3.035939 11.084369 1.399933 9.195445 27 C 7.884297 3.763272 9.710481 1.399827 7.702757 28 C 9.965323 4.416114 12.180645 2.421252 10.009207 29 C 9.027884 4.946908 10.939487 2.420815 8.652378 30 C 10.006995 5.211785 12.117221 2.794780 9.764388 31 C 11.236793 6.623737 13.388197 4.230547 10.841753 32 H 4.831094 4.224016 4.836645 5.693118 5.969597 33 H 3.243404 3.829503 6.113356 4.585549 3.882363 34 H 2.647156 4.489172 5.156181 5.921533 4.135070 35 H 6.336587 4.874084 5.750343 4.904309 6.507984 36 H 6.022267 5.793399 4.349347 6.405499 6.493230 37 H 6.910326 4.662603 5.961440 5.391943 7.551029 38 H 3.710289 5.646806 5.099106 5.568625 3.194229 39 H 4.615851 7.252677 3.371002 7.380104 4.214254 40 H 4.697743 8.506255 2.160709 9.964714 6.002132 41 H 5.603667 9.413101 2.143075 9.806596 5.336357 42 H 1.080393 6.910514 4.872181 8.184716 3.148067 43 H 7.604662 1.079786 9.805187 2.944074 8.506706 44 H 3.132449 8.545013 5.901569 8.591552 1.080254 45 H 9.156174 2.749301 11.340011 2.161333 9.637415 46 H 7.197647 4.021169 8.793297 2.144979 6.899022 47 H 10.865002 5.081477 13.177750 3.404590 10.970299 48 H 9.296421 5.885197 11.079636 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726481 4.789523 6.796218 6.025009 6.925630 34 H 6.986990 6.324519 8.191603 7.632512 8.477401 35 H 6.201700 4.737546 7.149405 5.917434 7.029273 36 H 7.666862 6.402979 8.731530 7.639929 8.721939 37 H 6.497222 5.641529 7.608487 6.888016 7.781199 38 H 6.926348 5.151291 7.762801 6.223345 7.459304 39 H 8.772870 6.957407 9.651410 8.028820 9.322660 40 H 11.143020 10.193597 12.371243 11.519811 12.545814 41 H 11.188287 9.440395 12.115183 10.514606 11.810778 42 H 9.238856 8.418554 10.348204 9.620559 10.522984 43 H 2.934094 4.300163 4.263565 5.301775 5.288123 44 H 9.792645 8.146972 10.498731 8.976913 10.127212 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238685 3.322203 0.000000 34 H 9.841001 2.599023 1.779351 0.000000 35 H 8.278152 3.058740 4.261117 4.720133 0.000000 36 H 10.008275 2.496807 4.737951 4.537816 1.776506 37 H 9.099715 2.478571 4.893222 4.857087 1.774729 38 H 8.624274 4.034606 2.557307 3.475648 3.466685 39 H 10.472436 4.285706 4.507767 4.622785 3.501477 40 H 13.904327 4.514572 6.141125 4.681946 6.487694 41 H 12.955640 5.777859 6.575293 6.168814 5.545189 42 H 11.801528 4.751551 3.639203 2.544054 6.733991 43 H 6.629019 5.160645 4.661186 5.263395 5.932403 44 H 11.108813 6.907180 4.771610 5.186596 7.116736 45 H 4.584772 6.835424 5.986975 7.042436 6.638846 46 H 4.601056 5.573717 4.243889 5.789894 3.927048 47 H 2.673484 8.952192 7.713036 9.051008 8.152404 48 H 2.675298 8.048723 6.475247 8.136742 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807581 0.000000 39 H 3.114190 4.662195 2.413473 0.000000 40 H 5.007813 6.207919 6.026118 4.947820 0.000000 41 H 4.500215 6.268649 4.752593 2.497633 4.296163 42 H 6.248687 7.041154 4.525515 5.267161 4.289697 43 H 6.833329 5.630708 6.634504 8.310796 9.344193 44 H 7.180133 8.307861 3.719396 4.592609 6.800062 45 H 7.953068 6.665718 7.481916 9.286307 11.196323 46 H 5.601857 5.076271 4.192830 5.928586 9.423360 47 H 9.703384 8.498845 8.809607 10.713115 13.283100 48 H 7.904876 7.330860 6.277390 7.993176 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456075 7.579682 0.000000 44 H 5.570310 4.163438 9.350214 0.000000 45 H 11.633141 9.333744 2.299868 10.316051 0.000000 46 H 8.415278 7.800390 4.763204 7.314306 4.292755 47 H 13.169178 11.201605 4.722873 11.469429 2.457479 48 H 10.449412 9.982964 6.317880 8.883985 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410062038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988352558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000119 -0.000001808 -0.000001144 2 9 0.000000100 -0.000001308 -0.000000442 3 9 -0.000000063 0.000000933 -0.000000256 4 8 -0.000000038 0.000000892 0.000000312 5 7 0.000000035 -0.000000505 0.000001663 6 7 0.000000047 -0.000000263 -0.000000756 7 7 -0.000000044 0.000000237 0.000002058 8 7 0.000000121 -0.000000405 0.000002834 9 7 -0.000000134 0.000001158 0.000000338 10 6 -0.000000009 0.000000075 -0.000000048 11 6 0.000000010 -0.000000227 -0.000000994 12 6 -0.000000014 -0.000000782 0.000000635 13 6 -0.000000042 0.000000331 -0.000000030 14 6 -0.000000028 0.000000630 -0.000001679 15 6 0.000000071 -0.000000629 -0.000001003 16 6 0.000000035 -0.000000352 -0.000000275 17 6 -0.000000111 0.000001237 0.000000028 18 6 0.000000067 -0.000000752 -0.000000774 19 6 0.000000001 -0.000000219 -0.000000381 20 6 -0.000000118 0.000001463 0.000000011 21 6 -0.000000023 -0.000001036 0.000001951 22 6 0.000000113 -0.000001678 -0.000000996 23 6 -0.000000036 0.000000718 -0.000000156 24 6 0.000000012 -0.000000377 -0.000000551 25 6 -0.000000033 0.000000294 0.000002779 26 6 0.000000020 -0.000000863 -0.000000695 27 6 -0.000000060 0.000000534 -0.000000102 28 6 0.000000031 -0.000000543 -0.000000407 29 6 -0.000000163 0.000000969 0.000000055 30 6 -0.000000078 0.000000417 -0.000000069 31 6 0.000000159 0.000000925 0.000000091 32 1 0.000000052 -0.000000767 -0.000001254 33 1 0.000000068 -0.000000775 0.000000803 34 1 0.000000123 -0.000001399 0.000000478 35 1 -0.000000068 0.000001162 -0.000001453 36 1 -0.000000067 0.000000932 -0.000001759 37 1 -0.000000027 0.000000382 -0.000002398 38 1 -0.000000059 0.000000966 0.000000942 39 1 -0.000000132 0.000001802 0.000000213 40 1 0.000000069 -0.000000763 -0.000000509 41 1 -0.000000160 0.000002184 0.000000128 42 1 0.000000120 -0.000001573 0.000001767 43 1 0.000000152 -0.000002261 -0.000001010 44 1 -0.000000052 0.000000838 0.000003326 45 1 0.000000126 -0.000001562 -0.000001028 46 1 -0.000000072 0.000000965 -0.000000010 47 1 0.000000092 -0.000000877 -0.000000607 48 1 -0.000000113 0.000001680 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000046 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= -1.46D-11 DEPred=-1.45D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.40876531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 0.00000 0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00000 0.00000 -0.74549 D7 1.36991 0.00000 0.00000 0.00001 0.00001 1.36992 D8 3.03581 0.00000 0.00000 0.00001 0.00001 3.03582 D9 0.01143 0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 0.00000 0.00000 0.00000 0.00000 -1.03237 D11 1.05129 -0.00000 0.00000 0.00000 0.00000 1.05129 D12 3.11691 -0.00000 0.00000 0.00000 0.00000 3.11691 D13 1.96475 0.00000 0.00000 0.00002 0.00002 1.96476 D14 -2.23478 0.00000 0.00000 0.00002 0.00002 -2.23476 D15 -0.16916 -0.00000 0.00000 0.00002 0.00002 -0.16915 D16 -0.01773 -0.00000 0.00000 0.00000 0.00000 -0.01773 D17 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D18 -3.02688 -0.00000 0.00000 -0.00001 -0.00001 -3.02690 D19 0.11943 -0.00000 0.00000 -0.00001 -0.00001 0.11941 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D21 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D22 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D25 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D26 0.01536 0.00000 0.00000 -0.00000 -0.00000 0.01536 D27 -3.13120 -0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 -0.00000 0.00000 0.00000 0.00000 -0.00836 D29 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D30 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90578 D31 1.26151 -0.00000 0.00000 -0.00000 -0.00000 1.26151 D32 -2.97533 -0.00000 0.00000 -0.00000 -0.00000 -2.97533 D33 -2.97622 0.00000 0.00000 -0.00000 -0.00000 -2.97622 D34 -0.80892 0.00000 0.00000 -0.00000 -0.00000 -0.80893 D35 1.23742 0.00000 0.00000 -0.00000 -0.00000 1.23742 D36 1.19003 -0.00000 0.00000 -0.00000 -0.00000 1.19003 D37 -2.92587 -0.00000 0.00000 -0.00000 -0.00000 -2.92587 D38 -0.87952 -0.00000 0.00000 -0.00000 -0.00000 -0.87952 D39 1.23619 -0.00000 0.00000 -0.00001 -0.00001 1.23619 D40 -0.84766 0.00000 0.00000 -0.00000 -0.00000 -0.84766 D41 -2.95396 0.00000 0.00000 -0.00000 -0.00000 -2.95397 D42 -2.99277 -0.00000 0.00000 -0.00001 -0.00001 -2.99278 D43 1.20657 0.00000 0.00000 -0.00001 -0.00001 1.20656 D44 -0.89974 0.00000 0.00000 -0.00000 -0.00000 -0.89974 D45 -0.88384 -0.00000 0.00000 -0.00001 -0.00001 -0.88384 D46 -2.96768 -0.00000 0.00000 -0.00001 -0.00001 -2.96769 D47 1.20920 -0.00000 0.00000 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-2.17669 D66 0.95944 -0.00000 0.00000 -0.00001 -0.00001 0.95943 D67 -0.10596 -0.00000 0.00000 -0.00001 -0.00001 -0.10596 D68 3.03016 -0.00000 0.00000 -0.00001 -0.00001 3.03015 D69 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 D70 3.13336 0.00000 0.00000 0.00000 0.00000 3.13337 D71 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D72 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D73 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D74 0.01409 -0.00000 0.00000 -0.00000 -0.00000 0.01409 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13088 -0.00000 0.00000 0.00000 0.00000 -3.13088 D77 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D80 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D81 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93238 0.00000 0.00000 0.00002 0.00002 -2.93236 D90 0.21103 0.00000 0.00000 0.00001 0.00001 0.21105 D91 0.22474 0.00000 0.00000 0.00002 0.00002 0.22475 D92 -2.91504 0.00000 0.00000 0.00001 0.00001 -2.91502 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.029464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716844 2.594902 2 9 0 -3.549017 -0.961900 1.776656 3 9 0 -6.994107 -0.947376 -1.385880 4 8 0 -0.814749 0.224933 -1.275969 5 7 0 -2.101910 2.015406 0.698687 6 7 0 1.550928 -1.060917 0.252293 7 7 0 -1.836203 2.723540 -0.423182 8 7 0 -3.642090 3.569146 0.631608 9 7 0 8.616250 1.014738 -1.665556 10 6 0 -1.510497 -0.227557 -0.142382 11 6 0 -0.881037 -1.589882 0.279223 12 6 0 -1.350839 0.812438 0.994250 13 6 0 -2.997673 -0.432035 -0.467446 14 6 0 -0.814496 -2.562923 -0.902284 15 6 0 0.484312 -1.420826 0.894337 16 6 0 -3.942821 -0.785193 0.493548 17 6 0 -3.470372 -0.263535 -1.768788 18 6 0 2.651575 -0.990963 1.079626 19 6 0 -5.287141 -0.963923 0.218974 20 6 0 -4.810636 -0.433416 -2.097507 21 6 0 -3.185549 2.525997 1.302949 22 6 0 2.407047 -1.309656 2.386699 23 6 0 -5.697940 -0.780542 -1.092155 24 6 0 3.945297 -0.575423 0.504096 25 6 0 -2.786455 3.642805 -0.416290 26 6 0 5.143792 -0.717372 1.213514 27 6 0 3.978003 -0.023370 -0.781860 28 6 0 6.346651 -0.308208 0.660808 29 6 0 5.176106 0.387210 -1.344902 30 6 0 6.366444 0.247970 -0.623232 31 6 0 7.610794 0.671963 -1.200515 32 1 0 -1.537709 -2.008204 1.047579 33 1 0 -0.294342 1.072317 1.085270 34 1 0 -1.710235 0.424354 1.946363 35 1 0 -0.148928 -2.172578 -1.672744 36 1 0 -1.807665 -2.710417 -1.333190 37 1 0 -0.435138 -3.531219 -0.567374 38 1 0 -0.997093 1.175218 -1.371431 39 1 0 -2.754328 0.001196 -2.537039 40 1 0 -5.985199 -1.234294 1.000751 41 1 0 -5.166143 -0.300257 -3.111880 42 1 0 -3.593499 2.113635 2.214423 43 1 0 3.090654 -1.315258 3.222514 44 1 0 -2.856898 4.391250 -1.192059 45 1 0 5.146235 -1.162938 2.202311 46 1 0 3.049896 0.079734 -1.331650 47 1 0 7.271349 -0.422579 1.214909 48 1 0 5.194717 0.816572 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443019 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605393 4.266535 6.290537 0.000000 5 N 5.066713 3.481450 6.087454 2.960042 0.000000 6 N 2.560455 5.323808 8.701387 3.096033 4.796484 7 N 5.960366 4.621200 6.403622 2.830839 1.353013 8 N 7.148881 4.674417 5.975386 4.776659 2.188781 9 N 9.351761 12.796470 15.735672 9.472028 11.021340 10 C 3.851071 2.894397 5.668722 1.404931 2.467398 11 C 2.836571 3.123265 6.368281 2.390935 3.829437 12 C 3.658191 2.931283 6.372475 2.405504 1.448654 13 C 5.009059 2.370808 4.132867 2.418776 2.855210 14 C 3.924394 4.149410 6.405580 2.812789 5.018131 15 C 1.746809 4.154136 7.832643 3.017667 4.305174 16 C 5.227563 1.353762 3.587325 3.733146 3.357736 17 C 6.243756 3.614426 3.609843 2.744778 3.626940 18 C 2.535818 6.239715 9.955893 4.363787 5.637286 19 C 6.533471 2.333978 2.342982 4.863181 4.387736 20 C 7.389970 4.108542 2.353320 4.132246 4.599198 21 C 5.931033 3.538635 5.813711 4.191230 1.341681 22 C 1.716823 5.997315 10.136336 5.113714 5.851164 23 C 7.488397 3.588989 1.339461 4.989021 4.894474 24 C 3.983694 7.611408 11.107697 5.144632 6.581715 25 C 7.093348 5.156920 6.301920 4.038382 2.088110 26 C 4.710919 8.714462 12.415247 6.526076 7.761013 27 C 4.967476 8.005178 11.027504 4.824549 6.581335 28 C 6.084588 9.979813 13.511969 7.437808 8.762351 29 C 6.286457 9.364401 12.243239 5.993449 7.732839 30 C 6.762838 10.273248 13.435580 7.210834 8.751247 31 C 8.194579 11.665095 14.695569 8.437730 9.987413 32 H 2.779036 2.381526 6.067896 3.302794 4.077927 33 H 3.339727 3.899867 7.421091 2.562095 2.075130 34 H 3.327040 2.309030 6.395685 3.350386 2.059503 35 H 4.385502 4.992465 6.959877 2.519684 5.193942 36 H 4.792733 3.969983 5.478164 3.099264 5.152525 37 H 3.834300 4.668203 7.096920 3.841209 5.928414 38 H 5.211145 4.581489 6.361588 0.972319 2.492373 39 H 6.448613 4.490774 4.494517 2.324290 3.866861 40 H 6.940280 2.571228 2.606957 5.834926 5.072646 41 H 8.342753 5.191402 2.596015 4.751950 5.410383 42 H 5.805422 3.106853 5.822036 4.844738 2.128836 43 H 2.454235 6.804454 11.093919 6.153106 6.665264 44 H 8.042131 6.160236 6.756848 4.640648 3.128827 45 H 4.446120 8.707985 12.661338 7.039740 8.055951 46 H 4.891283 7.368326 10.096529 3.867773 5.866021 47 H 6.788083 10.848352 14.510092 8.485795 9.698878 48 H 7.106960 9.826716 12.352719 6.131582 7.994548 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967697 2.255850 0.000000 9 N 7.609551 10.663831 12.730628 0.000000 10 C 3.197277 2.982265 4.422409 10.315734 0.000000 11 C 2.488973 4.473402 5.862010 10.038161 1.558814 12 C 3.532734 2.428375 3.602885 10.317866 1.548875 13 C 4.647933 3.362829 4.199124 11.764856 1.535959 14 C 3.030561 5.405563 6.924621 10.115395 2.552607 15 C 1.295926 4.929140 6.480436 8.866422 2.545180 16 C 5.505952 4.193976 4.366894 12.869800 2.575183 17 C 5.471201 3.661117 4.525575 12.154467 2.547077 18 C 1.378694 6.016321 7.784956 6.865582 4.404422 19 C 6.838838 5.091043 4.839956 14.169363 3.864693 20 C 6.810639 4.649406 4.983379 13.511661 3.841329 21 C 6.033576 2.199837 1.321850 12.262887 3.532257 22 C 2.313115 6.493633 7.967127 7.770314 4.786892 23 C 7.377821 5.257292 5.110544 14.437724 4.329266 24 C 2.456036 6.720770 8.646512 5.390158 5.504965 25 C 6.433110 1.322148 1.354853 11.768139 4.084458 26 C 3.735056 7.952294 9.793088 4.831895 6.808666 27 C 2.834902 6.440432 8.542242 4.834452 5.529399 28 C 4.871593 8.793500 10.714928 3.509023 7.898506 29 C 4.217822 7.448523 9.580809 3.511581 6.821631 30 C 5.066451 8.570408 10.619586 2.595381 7.905918 31 C 6.468037 9.698400 11.763407 1.159612 9.226414 32 H 3.327087 4.964034 5.975641 10.936278 2.141834 33 H 2.941014 2.716486 4.200879 9.325718 2.162368 34 H 3.963721 3.304068 3.917954 10.955857 2.197211 35 H 2.798404 5.327314 7.104901 9.326703 2.824709 36 H 4.063834 5.509701 6.830700 11.074531 2.769644 37 H 3.273943 6.411379 7.882720 10.188197 3.500171 38 H 3.758881 2.000145 4.091341 9.619180 1.934404 39 H 5.238673 3.566861 4.853732 11.448878 2.708104 40 H 7.575188 5.908147 5.357188 15.012317 4.726864 41 H 7.550848 5.240319 5.595420 13.920325 4.710303 42 H 6.355538 3.227542 2.150854 12.858452 3.921047 43 H 3.355244 7.340089 8.712063 7.736558 5.803121 44 H 7.158296 2.101011 2.148986 11.969050 4.924225 45 H 4.091358 8.411442 10.104176 5.634153 7.119312 46 H 2.461070 5.629298 7.798273 5.654204 4.722920 47 H 5.835865 9.773889 11.635174 3.488799 8.888256 48 H 4.850070 7.532949 9.720981 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908652 3.081562 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173008 3.085692 1.393390 3.859416 4.490453 17 C 3.557836 3.644793 1.394750 3.618244 4.906229 18 C 3.671335 4.390770 5.883862 4.290999 2.217238 19 C 4.450753 4.387594 2.448620 4.880427 5.828769 20 C 4.735821 4.804301 2.438019 4.683214 6.161378 21 C 4.826929 2.529375 3.452470 6.031753 5.404837 22 C 3.915543 4.534744 6.174735 4.771417 2.436475 23 C 5.073289 5.078185 2.793414 5.202015 6.525056 24 C 4.936922 5.496860 7.012081 5.346372 3.584050 25 C 5.612074 3.472981 4.080632 6.529615 6.168957 26 C 6.158956 6.675974 8.318082 6.586642 4.723079 27 C 5.214416 5.678882 6.994706 5.425115 4.119271 28 C 7.350359 7.785781 9.413006 7.668704 5.971555 29 C 6.575383 6.946471 8.261462 6.692272 5.504191 30 C 7.531143 7.905146 9.390067 7.716533 6.299791 31 C 8.911608 9.227545 10.690920 9.029891 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842750 1.091791 3.461502 4.175632 2.618878 34 H 2.743004 1.089171 2.866595 4.223856 3.054093 35 H 2.164646 4.179446 3.549307 1.090393 2.748823 36 H 2.171201 4.246901 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720803 3.771887 3.750694 39 H 3.737925 3.885602 2.128409 3.606949 4.928010 40 H 5.167157 5.066207 3.424111 5.667713 6.473075 41 H 5.614699 5.714450 3.422377 5.379480 7.016630 42 H 4.981816 2.865564 3.745379 6.269523 5.555501 43 H 4.951031 5.405470 7.173814 5.815567 3.496365 44 H 6.468588 4.456013 4.879443 7.253681 7.021179 45 H 6.341022 6.897353 8.601456 6.865040 4.848796 46 H 4.564512 5.031216 6.130404 4.701225 3.713343 47 H 8.288517 8.712983 10.405922 8.628121 6.867542 48 H 7.040397 7.345943 8.495968 7.042672 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791233 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390403 8.129552 2.423753 0.000000 21 C 3.491786 4.159108 6.818423 4.215594 4.791882 22 C 6.646796 7.273685 1.367406 8.001193 8.542297 23 C 2.365359 2.384783 8.629908 1.386161 1.385113 24 C 7.890914 7.762437 1.475678 9.245006 9.135363 25 C 4.666064 4.190046 7.299435 5.280051 4.851739 26 C 9.115343 9.127098 2.510762 10.481138 10.494480 27 C 8.058939 7.517313 2.482092 9.366387 8.896024 28 C 10.301879 10.113302 3.780892 11.660630 11.493869 29 C 9.375994 8.681286 3.761775 10.665402 10.048624 30 C 10.420919 9.916496 4.270238 11.746660 11.294462 31 C 11.767717 11.135094 5.705981 13.078524 12.502734 32 H 2.754500 3.835490 4.311137 3.979365 4.804537 33 H 4.136650 4.474071 3.596608 5.461207 5.726622 34 H 2.925425 4.168167 4.666877 4.207783 5.167314 35 H 4.583806 3.832187 4.100558 5.607198 4.993658 36 H 3.406223 2.990246 5.353786 4.191206 3.845354 37 H 4.579307 4.618852 4.323576 5.545383 5.575183 38 H 3.999834 2.888774 4.900285 5.050725 4.202142 39 H 3.348938 1.083056 6.579395 3.865514 2.147202 40 H 2.151803 3.864851 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389195 4.640266 7.065921 4.040001 5.153797 43 H 7.562935 8.310612 2.211318 8.906859 9.566119 44 H 5.551221 4.730326 8.029448 6.047725 5.283401 45 H 9.255998 9.530187 2.741044 10.622079 10.870138 46 H 7.278567 6.543915 2.668202 8.543994 7.914406 47 H 11.243196 11.149543 4.656573 12.609544 12.527832 48 H 9.700019 8.750823 4.629251 10.935670 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867596 0.000000 23 C 4.793937 8.835904 0.000000 24 C 7.817029 2.539588 9.776611 0.000000 25 C 2.088616 7.704290 5.338496 7.997316 0.000000 26 C 8.938980 3.035941 11.084370 1.399933 9.195446 27 C 7.884300 3.763270 9.710483 1.399827 7.702752 28 C 9.965335 4.416115 12.180647 2.421252 10.009210 29 C 9.027890 4.946907 10.939489 2.420815 8.652376 30 C 10.007005 5.211785 12.117223 2.794780 9.764390 31 C 11.236805 6.623738 13.388201 4.230548 10.841757 32 H 4.831104 4.224016 4.836646 5.693118 5.969605 33 H 3.243400 3.829493 6.113357 4.585560 3.882360 34 H 2.647156 4.489175 5.156176 5.921548 4.135070 35 H 6.336594 4.874086 5.750338 4.904306 6.507988 36 H 6.022277 5.793401 4.349340 6.405497 6.493240 37 H 6.910335 4.662607 5.961435 5.391938 7.551036 38 H 3.710290 5.646796 5.099114 5.568623 3.194229 39 H 4.615851 7.252677 3.371002 7.380107 4.214253 40 H 4.697782 8.506252 2.160709 9.964715 6.002172 41 H 5.603676 9.413101 2.143075 9.806597 5.336372 42 H 1.080393 6.910510 4.872206 8.184724 3.148067 43 H 7.604649 1.079786 9.805186 2.944074 8.506686 44 H 3.132450 8.544995 5.901604 8.591545 1.080254 45 H 9.156184 2.749304 11.340012 2.161333 9.637417 46 H 7.197645 4.021166 8.793297 2.144979 6.899012 47 H 10.865015 5.081479 13.177752 3.404590 10.970305 48 H 9.296425 5.885195 11.079638 3.404221 8.682634 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140806 8.074819 7.519128 8.387941 33 H 5.726494 4.789535 6.796235 6.025024 6.925648 34 H 6.987009 6.324532 8.191624 7.632529 8.477421 35 H 6.201693 4.737545 7.149398 5.917431 7.029268 36 H 7.666856 6.402979 8.731523 7.639927 8.721935 37 H 6.497212 5.641527 7.608475 6.888011 7.781189 38 H 6.926348 5.151290 7.762804 6.223347 7.459307 39 H 8.772873 6.957409 9.651414 8.028823 9.322663 40 H 11.143022 10.193598 12.371246 11.519814 12.545817 41 H 11.188288 9.440396 12.115184 10.514607 11.810779 42 H 9.238867 8.418560 10.348218 9.620567 10.522996 43 H 2.934097 4.300160 4.263567 5.301773 5.288123 44 H 9.792642 8.146963 10.498730 8.976906 10.127209 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238706 3.322197 0.000000 34 H 9.841023 2.599022 1.779351 0.000000 35 H 8.278146 3.058740 4.261118 4.720134 0.000000 36 H 10.008269 2.496806 4.737950 4.537813 1.776506 37 H 9.099705 2.478570 4.893220 4.857088 1.774729 38 H 8.624279 4.034607 2.557308 3.475647 3.466686 39 H 10.472439 4.285714 4.507766 4.622779 3.501487 40 H 13.904331 4.514566 6.141128 4.681946 6.487682 41 H 12.955642 5.777865 6.575293 6.168807 5.545191 42 H 11.801542 4.751564 3.639198 2.544054 6.734000 43 H 6.629020 5.160645 4.661172 5.263397 5.932406 44 H 11.108813 6.907188 4.771607 5.186597 7.116740 45 H 4.584773 6.835421 5.986988 7.042455 6.638838 46 H 4.601056 5.573718 4.243896 5.789903 3.927051 47 H 2.673484 8.952190 7.713054 9.051031 8.152395 48 H 2.675298 8.048724 6.475262 8.136757 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807582 0.000000 39 H 3.114205 4.662207 2.413472 0.000000 40 H 5.007796 6.207903 6.026127 4.947820 0.000000 41 H 4.500221 6.268655 4.752597 2.497632 4.296163 42 H 6.248699 7.041166 4.525516 5.267162 4.289739 43 H 6.833332 5.630714 6.634491 8.310796 9.344191 44 H 7.180145 8.307867 3.719397 4.592610 6.800105 45 H 7.953061 6.665706 7.481916 9.286310 11.196324 46 H 5.601860 5.076274 4.192826 5.928588 9.423360 47 H 9.703376 8.498831 8.809610 10.713118 13.283103 48 H 7.904876 7.330857 6.277392 7.993179 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055542 0.000000 43 H 10.456074 7.579674 0.000000 44 H 5.570329 4.163439 9.350190 0.000000 45 H 11.633142 9.333757 2.299876 10.316049 0.000000 46 H 8.415279 7.800390 4.763200 7.314292 4.292755 47 H 13.169179 11.201622 4.722877 11.469430 2.457479 48 H 10.449413 9.982970 6.317877 8.883977 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832995 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6400337827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5978629064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000073 -0.000001885 -0.000001302 2 9 0.000000064 -0.000001199 -0.000000525 3 9 -0.000000007 0.000000961 -0.000000198 4 8 -0.000000041 0.000000828 0.000000181 5 7 0.000000204 -0.000000620 0.000001797 6 7 0.000000067 -0.000000139 -0.000000741 7 7 0.000000185 0.000000408 0.000002157 8 7 0.000000006 -0.000000517 0.000002738 9 7 -0.000000045 0.000001240 0.000000368 10 6 -0.000000038 0.000000084 0.000000150 11 6 -0.000000051 -0.000000164 -0.000000974 12 6 0.000000023 -0.000000682 0.000000694 13 6 0.000000058 0.000000351 -0.000000286 14 6 0.000000002 0.000000519 -0.000001804 15 6 0.000000110 -0.000000665 -0.000000815 16 6 -0.000000127 -0.000000440 0.000000028 17 6 -0.000000076 0.000001192 0.000000029 18 6 -0.000000171 -0.000000716 -0.000000873 19 6 0.000000159 -0.000000119 -0.000000287 20 6 -0.000000205 0.000001402 0.000000042 21 6 0.000000004 -0.000000952 0.000001838 22 6 0.000000222 -0.000001826 -0.000000858 23 6 -0.000000080 0.000000801 -0.000000333 24 6 0.000000073 -0.000000339 -0.000000514 25 6 -0.000000335 0.000000196 0.000002823 26 6 0.000000269 -0.000000855 -0.000000660 27 6 -0.000000010 0.000000625 -0.000000399 28 6 -0.000000042 -0.000000438 -0.000000468 29 6 0.000000056 0.000000879 0.000000205 30 6 0.000000078 0.000000564 -0.000000218 31 6 -0.000000403 0.000000683 0.000000266 32 1 0.000000099 -0.000000758 -0.000001272 33 1 0.000000063 -0.000000815 0.000000815 34 1 0.000000096 -0.000001380 0.000000450 35 1 -0.000000068 0.000001173 -0.000001461 36 1 -0.000000035 0.000000930 -0.000001745 37 1 -0.000000046 0.000000400 -0.000002395 38 1 -0.000000138 0.000000967 0.000000956 39 1 -0.000000058 0.000001746 0.000000209 40 1 0.000000037 -0.000000706 -0.000000493 41 1 -0.000000153 0.000002153 0.000000102 42 1 0.000000104 -0.000001522 0.000001735 43 1 0.000000208 -0.000002299 -0.000001024 44 1 -0.000000069 0.000000800 0.000003301 45 1 0.000000094 -0.000001560 -0.000001001 46 1 -0.000000044 0.000000894 -0.000000026 47 1 0.000000040 -0.000000838 -0.000000579 48 1 -0.000000151 0.000001638 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000081 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 9.55D-12 DEPred=-1.03D-11 R=-9.28D-01 Trust test=-9.28D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.29539177D-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= 2.86041127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03111 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 -0.00001 -0.00001 -2.83086 D6 -0.74549 0.00000 0.00000 -0.00001 -0.00001 -0.74550 D7 1.36992 -0.00000 0.00000 -0.00001 -0.00001 1.36991 D8 3.03582 -0.00000 0.00000 -0.00003 -0.00003 3.03580 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00001 -0.00001 -1.03238 D11 1.05129 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0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000027 0.000004 NO Predicted change in Energy=-4.117604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716886 2.594891 2 9 0 -3.549014 -0.961842 1.776670 3 9 0 -6.994112 -0.947325 -1.385857 4 8 0 -0.814744 0.224923 -1.275979 5 7 0 -2.101893 2.015402 0.698687 6 7 0 1.550927 -1.060924 0.252291 7 7 0 -1.836197 2.723539 -0.423183 8 7 0 -3.642115 3.569102 0.631590 9 7 0 8.616240 1.014786 -1.665534 10 6 0 -1.510489 -0.227560 -0.142386 11 6 0 -0.881038 -1.589889 0.279218 12 6 0 -1.350816 0.812437 0.994242 13 6 0 -2.997668 -0.432027 -0.467443 14 6 0 -0.814500 -2.562931 -0.902289 15 6 0 0.484313 -1.420842 0.894333 16 6 0 -3.942818 -0.785154 0.493561 17 6 0 -3.470367 -0.263545 -1.768787 18 6 0 2.651576 -0.990982 1.079622 19 6 0 -5.287141 -0.963868 0.218992 20 6 0 -4.810634 -0.433413 -2.097500 21 6 0 -3.185552 2.525966 1.302936 22 6 0 2.407052 -1.309698 2.386691 23 6 0 -5.697941 -0.780505 -1.092139 24 6 0 3.945296 -0.575430 0.504095 25 6 0 -2.786474 3.642780 -0.416301 26 6 0 5.143790 -0.717363 1.213519 27 6 0 3.978001 -0.023379 -0.781862 28 6 0 6.346646 -0.308187 0.660819 29 6 0 5.176102 0.387213 -1.344898 30 6 0 6.366438 0.247989 -0.623223 31 6 0 7.610785 0.671997 -1.200500 32 1 0 -1.537712 -2.008207 1.047575 33 1 0 -0.294318 1.072317 1.085244 34 1 0 -1.710196 0.424355 1.946361 35 1 0 -0.148925 -2.172592 -1.672745 36 1 0 -1.807668 -2.710414 -1.333200 37 1 0 -0.435155 -3.531230 -0.567377 38 1 0 -0.997091 1.175206 -1.371445 39 1 0 -2.754320 0.001162 -2.537044 40 1 0 -5.985203 -1.234212 1.000776 41 1 0 -5.166142 -0.300269 -3.111876 42 1 0 -3.593500 2.113598 2.214408 43 1 0 3.090661 -1.315315 3.222504 44 1 0 -2.856928 4.391221 -1.192072 45 1 0 5.146233 -1.162927 2.202318 46 1 0 3.049896 0.079713 -1.331656 47 1 0 7.271343 -0.422545 1.214924 48 1 0 5.194712 0.816573 -2.340198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743275 4.676589 0.000000 4 O 4.605406 4.266533 6.290534 0.000000 5 N 5.066732 3.481406 6.087436 2.960047 0.000000 6 N 2.560455 5.323809 8.701386 3.096032 4.796472 7 N 5.960391 4.621161 6.403598 2.830850 1.353013 8 N 7.148899 4.674326 5.975290 4.776649 2.188782 9 N 9.351760 12.796453 15.735665 9.472017 11.021304 10 C 3.851080 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123283 6.368283 2.390936 3.829434 12 C 3.658208 2.931268 6.372474 2.405504 1.448653 13 C 5.009064 2.370808 4.132866 2.418774 2.855203 14 C 3.924385 4.149442 6.405592 2.812787 5.018131 15 C 1.746807 4.154145 7.832644 3.017672 4.305173 16 C 5.227570 1.353762 3.587325 3.733145 3.357707 17 C 6.243755 3.614426 3.609843 2.744776 3.626948 18 C 2.535818 6.239714 9.955891 4.363789 5.637280 19 C 6.533476 2.333978 2.342981 4.863178 4.387706 20 C 7.389969 4.108542 2.353320 4.132244 4.599200 21 C 5.931047 3.538549 5.813646 4.191221 1.341682 22 C 1.716823 5.997320 10.136336 5.113725 5.851174 23 C 7.488399 3.588989 1.339461 4.989017 4.894458 24 C 3.983695 7.611402 11.107694 5.144630 6.581700 25 C 7.093373 5.156852 6.301850 4.038380 2.088110 26 C 4.710919 8.714456 12.415244 6.526073 7.760991 27 C 4.967477 8.005170 11.027500 4.824543 6.581320 28 C 6.084588 9.979803 13.511964 7.437802 8.762324 29 C 6.286457 9.364389 12.243234 5.993441 7.732817 30 C 6.762838 10.273235 13.435575 7.210826 8.751219 31 C 8.194578 11.665079 14.695563 8.437720 9.987380 32 H 2.779035 2.381553 6.067895 3.302795 4.077923 33 H 3.339763 3.899861 7.421087 2.562088 2.075131 34 H 3.327041 2.309023 6.395697 3.350386 2.059502 35 H 4.385490 4.992493 6.959897 2.519686 5.193946 36 H 4.792727 3.970023 5.478179 3.099254 5.152521 37 H 3.834285 4.668236 7.096928 3.841210 5.928412 38 H 5.211166 4.581475 6.361573 0.972319 2.492381 39 H 6.448609 4.490773 4.494518 2.324287 3.866883 40 H 6.940288 2.571229 2.606955 5.834924 5.072608 41 H 8.342751 5.191403 2.596015 4.751948 5.410392 42 H 5.805430 3.106755 5.821969 4.844727 2.128836 43 H 2.454236 6.804459 11.093919 6.153119 6.665280 44 H 8.042158 6.160170 6.756768 4.640646 3.128827 45 H 4.446119 8.707980 12.661336 7.039739 8.055930 46 H 4.891285 7.368320 10.096526 3.867768 5.866014 47 H 6.788082 10.848341 14.510087 8.485789 9.698847 48 H 7.106961 9.826704 12.352714 6.131573 7.994527 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609551 10.663803 12.730615 0.000000 10 C 3.197270 2.982267 4.422388 10.315718 0.000000 11 C 2.488972 4.473406 5.861988 10.038161 1.558813 12 C 3.532716 2.428374 3.602884 10.317827 1.548875 13 C 4.647929 3.362822 4.199074 11.764843 1.535959 14 C 3.030566 5.405568 6.924595 10.115407 2.552608 15 C 1.295926 4.929149 6.480431 8.866422 2.545180 16 C 5.505951 4.193948 4.366809 12.869787 2.575183 17 C 5.471194 3.661125 4.525538 12.154458 2.547076 18 C 1.378694 6.016327 7.784962 6.865581 4.404418 19 C 6.838838 5.091010 4.839852 14.169351 3.864692 20 C 6.810635 4.649405 4.983322 13.511655 3.841328 21 C 6.033562 2.199837 1.321850 12.262862 3.532237 22 C 2.313115 6.493655 7.967150 7.770313 4.786897 23 C 7.377819 5.257271 5.110455 14.437715 4.329265 24 C 2.456036 6.720766 8.646514 5.390157 5.504956 25 C 6.433108 1.322148 1.354853 11.768127 4.084446 26 C 3.735058 7.952284 9.793086 4.831894 6.808657 27 C 2.834901 6.440428 8.542244 4.834451 5.529389 28 C 4.871594 8.793483 10.714922 3.509022 7.898494 29 C 4.217821 7.448511 9.580808 3.511581 6.821619 30 C 5.066451 8.570390 10.619580 2.595380 7.905905 31 C 6.468036 9.698377 11.763397 1.159612 9.226399 32 H 3.327088 4.964035 5.975611 10.936278 2.141834 33 H 2.940995 2.716483 4.200891 9.325670 2.162367 34 H 3.963692 3.304068 3.917954 10.955806 2.197212 35 H 2.798404 5.327325 7.104885 9.326711 2.824713 36 H 4.063836 5.509700 6.830660 11.074539 2.769642 37 H 3.273957 6.411385 7.882692 10.188226 3.500171 38 H 3.758882 2.000158 4.091337 9.619166 1.934403 39 H 5.238661 3.566889 4.853722 11.448869 2.708102 40 H 7.575191 5.908105 5.357069 15.012306 4.726863 41 H 7.550843 5.240326 5.595376 13.920321 4.710303 42 H 6.355519 3.227543 2.150853 12.858424 3.921025 43 H 3.355244 7.340116 8.712097 7.736556 5.803127 44 H 7.158299 2.101010 2.148986 11.969046 4.924213 45 H 4.091361 8.411432 10.104174 5.634151 7.119304 46 H 2.461066 5.629302 7.798280 5.654204 4.722911 47 H 5.835867 9.773869 11.635165 3.488797 8.888244 48 H 4.850069 7.532937 9.720980 3.493037 7.133044 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529296 0.000000 14 C 1.532057 3.908653 3.081568 0.000000 15 C 1.507025 2.892268 3.867348 2.493819 0.000000 16 C 3.173018 3.085686 1.393390 3.859438 4.490458 17 C 3.557828 3.644800 1.394750 3.618234 4.906225 18 C 3.671334 4.390757 5.883859 4.291000 2.217237 19 C 4.450761 4.387588 2.448619 4.880450 5.828773 20 C 4.735816 4.804306 2.438019 4.683210 6.161375 21 C 4.826908 2.529374 3.452429 6.031730 5.404828 22 C 3.915544 4.534748 6.174737 4.771413 2.436475 23 C 5.073291 5.078184 2.793414 5.202026 6.525057 24 C 4.936922 5.496837 7.012075 5.346377 3.584050 25 C 5.612063 3.472979 4.080597 6.529602 6.168960 26 C 6.158958 6.675947 8.318076 6.586652 4.723080 27 C 5.214414 5.678858 6.994699 5.425117 4.119271 28 C 7.350360 7.785749 9.412997 7.668715 5.971556 29 C 6.575381 6.946442 8.261453 6.692277 5.504190 30 C 7.531142 7.905112 9.390057 7.716542 6.299791 31 C 8.911608 9.227508 10.690908 9.029901 7.717182 32 H 1.093884 2.827332 2.628896 2.152376 2.111176 33 H 2.842756 1.091791 3.461501 4.175632 2.618885 34 H 2.743000 1.089171 2.866605 4.223855 3.054077 35 H 2.164646 4.179445 3.549318 1.090393 2.748819 36 H 2.171201 4.246903 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726858 38 H 3.222408 2.419338 2.720795 3.771885 3.750703 39 H 3.737909 3.885611 2.128408 3.606923 4.928000 40 H 5.167171 5.066198 3.424111 5.667744 6.473083 41 H 5.614691 5.714459 3.422377 5.379470 7.016626 42 H 4.981789 2.865564 3.745337 6.269494 5.555486 43 H 4.951032 5.405478 7.173817 5.815561 3.496365 44 H 6.468579 4.456012 4.879408 7.253669 7.021186 45 H 6.341025 6.897329 8.601451 6.865052 4.848798 46 H 4.564508 5.031197 6.130397 4.701221 3.713342 47 H 8.288519 8.712950 10.405913 8.628134 6.867543 48 H 7.040394 7.345913 8.495958 7.042675 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369284 0.000000 18 C 6.623584 6.791229 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129549 2.423753 0.000000 21 C 3.491712 4.159084 6.818420 4.215513 4.791845 22 C 6.646799 7.273685 1.367406 8.001195 8.542297 23 C 2.365359 2.384782 8.629906 1.386162 1.385113 24 C 7.890909 7.762431 1.475679 9.245002 9.135359 25 C 4.666002 4.190024 7.299446 5.279975 4.851701 26 C 9.115338 9.127092 2.510762 10.481134 10.494476 27 C 8.058932 7.517307 2.482092 9.366381 8.896019 28 C 10.301871 10.113294 3.780892 11.660623 11.493864 29 C 9.375985 8.681279 3.761776 10.665395 10.048619 30 C 10.420910 9.916488 4.270238 11.746652 11.294457 31 C 11.767705 11.135085 5.705980 13.078513 12.502727 32 H 2.754510 3.835478 4.311138 3.979373 4.804528 33 H 4.136646 4.474071 3.596598 5.461202 5.726622 34 H 2.925430 4.168181 4.666848 4.207790 5.167330 35 H 4.583830 3.832188 4.100552 5.607223 4.993666 36 H 3.406252 2.990229 5.353785 4.191236 3.845347 37 H 4.579326 4.618838 4.323584 5.545403 5.575174 38 H 3.999821 2.888768 4.900293 5.050709 4.202133 39 H 3.348938 1.083057 6.579387 3.865515 2.147203 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838073 2.163536 8.897328 3.398483 1.083084 42 H 3.389115 4.640239 7.065913 4.039914 5.153760 43 H 7.562938 8.310614 2.211319 8.906861 9.566121 44 H 5.551159 4.730302 8.029465 6.047646 5.283357 45 H 9.255993 9.530181 2.741044 10.622076 10.870134 46 H 7.278562 6.543909 2.668203 8.543990 7.914401 47 H 11.243187 11.149536 4.656573 12.609537 12.527826 48 H 9.700010 8.750815 4.629251 10.935661 10.086046 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793875 8.835905 0.000000 24 C 7.817020 2.539588 9.776607 0.000000 25 C 2.088615 7.704317 5.338431 7.997321 0.000000 26 C 8.938966 3.035939 11.084366 1.399934 9.195447 27 C 7.884291 3.763273 9.710478 1.399827 7.702758 28 C 9.965317 4.416113 12.180641 2.421252 10.009206 29 C 9.027877 4.946909 10.939483 2.420815 8.652377 30 C 10.006987 5.211785 12.117216 2.794779 9.764385 31 C 11.236783 6.623737 13.388192 4.230547 10.841748 32 H 4.831077 4.224016 4.836645 5.693119 5.969588 33 H 3.243412 3.829511 6.113354 4.585535 3.882365 34 H 2.647157 4.489161 5.156189 5.921511 4.135070 35 H 6.336579 4.874076 5.750356 4.904305 6.507985 36 H 6.022247 5.793398 4.349354 6.405499 6.493215 37 H 6.910310 4.662603 5.961441 5.391954 7.551023 38 H 3.710287 5.646815 5.099099 5.568624 3.194230 39 H 4.615847 7.252674 3.371003 7.380098 4.214257 40 H 4.697689 8.506257 2.160709 9.964713 6.002085 41 H 5.603651 9.413100 2.143075 9.806593 5.336345 42 H 1.080393 6.910518 4.872142 8.184710 3.148066 43 H 7.604672 1.079786 9.805187 2.944075 8.506722 44 H 3.132449 8.545028 5.901533 8.591557 1.080254 45 H 9.156170 2.749299 11.340009 2.161333 9.637417 46 H 7.197642 4.021170 8.793293 2.144979 6.899024 47 H 10.864995 5.081476 13.177746 3.404590 10.970298 48 H 9.296412 5.885198 11.079631 3.404220 8.682635 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435768 32 H 6.807076 6.140804 8.074822 7.519127 8.387942 33 H 5.726467 4.789504 6.796199 6.024986 6.925608 34 H 6.986967 6.324497 8.191578 7.632488 8.477375 35 H 6.201696 4.737543 7.149403 5.917432 7.029272 36 H 7.666864 6.402976 8.731532 7.639927 8.721940 37 H 6.497235 5.641540 7.608501 6.888030 7.781214 38 H 6.926346 5.151287 7.762797 6.223339 7.459298 39 H 8.772864 6.957401 9.651404 8.028814 9.322654 40 H 11.143019 10.193594 12.371241 11.519807 12.545810 41 H 11.188284 9.440392 12.115180 10.514603 11.810774 42 H 9.238850 8.418547 10.348197 9.620551 10.522975 43 H 2.934093 4.300165 4.263563 5.301776 5.288123 44 H 9.792650 8.146977 10.498734 8.976915 10.127213 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238661 3.322210 0.000000 34 H 9.840973 2.599024 1.779351 0.000000 35 H 8.278152 3.058740 4.261112 4.720131 0.000000 36 H 10.008275 2.496810 4.737949 4.537819 1.776506 37 H 9.099732 2.478568 4.893224 4.857084 1.774729 38 H 8.624266 4.034606 2.557303 3.475648 3.466688 39 H 10.472429 4.285696 4.507767 4.622792 3.501472 40 H 13.904321 4.514580 6.141123 4.681950 6.487713 41 H 12.955637 5.777853 6.575293 6.168825 5.545193 42 H 11.801517 4.751530 3.639214 2.544056 6.733980 43 H 6.629019 5.160645 4.661196 5.263385 5.932394 44 H 11.108812 6.907172 4.771610 5.186596 7.116739 45 H 4.584772 6.835426 5.986965 7.042414 6.638842 46 H 4.601055 5.573715 4.243870 5.789875 3.927044 47 H 2.673484 8.952194 7.713018 9.050983 8.152402 48 H 2.675298 8.048722 6.475223 8.136718 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807582 0.000000 39 H 3.114167 4.662179 2.413474 0.000000 40 H 5.007836 6.207933 6.026109 4.947820 0.000000 41 H 4.500204 6.268638 4.752591 2.497634 4.296163 42 H 6.248665 7.041133 4.525512 5.267154 4.289637 43 H 6.833328 5.630707 6.634514 8.310795 9.344194 44 H 7.180118 8.307856 3.719397 4.592613 6.800014 45 H 7.953071 6.665730 7.481916 9.286301 11.196323 46 H 5.601852 5.076280 4.192826 5.928580 9.423357 47 H 9.703387 8.498860 8.809603 10.713109 13.283097 48 H 7.904873 7.330873 6.277382 7.993170 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055515 0.000000 43 H 10.456074 7.579691 0.000000 44 H 5.570296 4.163438 9.350233 0.000000 45 H 11.633138 9.333739 2.299864 10.316056 0.000000 46 H 8.415275 7.800383 4.763207 7.314312 4.292756 47 H 13.169175 11.201598 4.722871 11.469431 2.457479 48 H 10.449408 9.982955 6.317882 8.883986 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833013 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6424219389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6002508878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 0.000003 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2497 970. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000377 -0.000001906 -0.000000929 2 9 0.000000206 -0.000001376 -0.000000220 3 9 -0.000000124 0.000000956 -0.000000313 4 8 -0.000000110 0.000001023 0.000000408 5 7 -0.000000243 -0.000000262 0.000001310 6 7 -0.000000166 -0.000000104 -0.000000833 7 7 -0.000000330 0.000000068 0.000002040 8 7 -0.000000118 -0.000000501 0.000002696 9 7 -0.000000039 0.000001122 0.000000296 10 6 0.000000030 0.000000139 -0.000000262 11 6 0.000000136 -0.000000356 -0.000001134 12 6 0.000000095 -0.000000797 0.000000823 13 6 -0.000000055 0.000000172 0.000000439 14 6 -0.000000113 0.000000845 -0.000001437 15 6 -0.000000124 -0.000000637 -0.000001264 16 6 0.000000236 -0.000000301 -0.000000963 17 6 -0.000000146 0.000001235 -0.000000003 18 6 0.000000594 -0.000000928 -0.000000440 19 6 -0.000000307 -0.000000241 -0.000000502 20 6 0.000000088 0.000001523 -0.000000077 21 6 0.000000218 -0.000000855 0.000002417 22 6 -0.000000096 -0.000001480 -0.000001258 23 6 -0.000000070 0.000000610 0.000000190 24 6 -0.000000088 -0.000000410 -0.000000595 25 6 0.000000536 0.000000394 0.000002682 26 6 -0.000000305 -0.000000873 -0.000000747 27 6 -0.000000040 0.000000381 0.000000293 28 6 0.000000274 -0.000000374 -0.000000659 29 6 -0.000000157 0.000001068 -0.000000156 30 6 -0.000000154 0.000000223 0.000000202 31 6 0.000000190 0.000001050 0.000000087 32 1 -0.000000042 -0.000000737 -0.000001277 33 1 0.000000014 -0.000000726 0.000000847 34 1 0.000000160 -0.000001371 0.000000454 35 1 -0.000000093 0.000001146 -0.000001466 36 1 -0.000000116 0.000000902 -0.000001793 37 1 0.000000029 0.000000331 -0.000002414 38 1 0.000000041 0.000000897 0.000000936 39 1 -0.000000260 0.000001780 0.000000185 40 1 0.000000099 -0.000000755 -0.000000514 41 1 -0.000000150 0.000002185 0.000000145 42 1 0.000000132 -0.000001774 0.000001764 43 1 0.000000093 -0.000002291 -0.000001017 44 1 -0.000000103 0.000000813 0.000003324 45 1 0.000000146 -0.000001540 -0.000001018 46 1 -0.000000114 0.000000974 -0.000000060 47 1 0.000000045 -0.000000868 -0.000000626 48 1 -0.000000082 0.000001630 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000000933 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 0.000000106 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 1.64D-11 DEPred=-4.12D-11 R=-3.98D-01 Trust test=-3.98D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.58305537D-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= 2.86040947D-03 Quartic linear search produced a step of -0.65609. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 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-0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.980423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716861 2.594898 2 9 0 -3.549017 -0.961880 1.776661 3 9 0 -6.994108 -0.947356 -1.385873 4 8 0 -0.814746 0.224930 -1.275971 5 7 0 -2.101906 2.015405 0.698687 6 7 0 1.550928 -1.060920 0.252292 7 7 0 -1.836204 2.723537 -0.423184 8 7 0 -3.642099 3.569132 0.631602 9 7 0 8.616247 1.014756 -1.665548 10 6 0 -1.510494 -0.227558 -0.142383 11 6 0 -0.881037 -1.589884 0.279222 12 6 0 -1.350832 0.812438 0.994249 13 6 0 -2.997670 -0.432033 -0.467445 14 6 0 -0.814498 -2.562925 -0.902285 15 6 0 0.484313 -1.420832 0.894336 16 6 0 -3.942820 -0.785179 0.493552 17 6 0 -3.470369 -0.263539 -1.768788 18 6 0 2.651576 -0.990971 1.079624 19 6 0 -5.287141 -0.963903 0.218979 20 6 0 -4.810634 -0.433415 -2.097505 21 6 0 -3.185550 2.525988 1.302946 22 6 0 2.407050 -1.309672 2.386695 23 6 0 -5.697940 -0.780528 -1.092150 24 6 0 3.945298 -0.575427 0.504095 25 6 0 -2.786464 3.642795 -0.416295 26 6 0 5.143792 -0.717369 1.213515 27 6 0 3.978003 -0.023375 -0.781862 28 6 0 6.346650 -0.308200 0.660812 29 6 0 5.176105 0.387210 -1.344901 30 6 0 6.366442 0.247977 -0.623229 31 6 0 7.610791 0.671976 -1.200510 32 1 0 -1.537710 -2.008205 1.047579 33 1 0 -0.294335 1.072317 1.085264 34 1 0 -1.710225 0.424355 1.946363 35 1 0 -0.148931 -2.172581 -1.672745 36 1 0 -1.807667 -2.710418 -1.333190 37 1 0 -0.435141 -3.531222 -0.567375 38 1 0 -0.997092 1.175215 -1.371434 39 1 0 -2.754324 0.001184 -2.537041 40 1 0 -5.985201 -1.234264 1.000759 41 1 0 -5.166141 -0.300261 -3.111880 42 1 0 -3.593498 2.113625 2.214420 43 1 0 3.090658 -1.315281 3.222510 44 1 0 -2.856912 4.391237 -1.192066 45 1 0 5.146235 -1.162933 2.202313 46 1 0 3.049897 0.079724 -1.331653 47 1 0 7.271347 -0.422565 1.214914 48 1 0 5.194716 0.816572 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605397 4.266534 6.290536 0.000000 5 N 5.066723 3.481434 6.087445 2.960043 0.000000 6 N 2.560455 5.323809 8.701387 3.096032 4.796482 7 N 5.960377 4.621184 6.403609 2.830841 1.353013 8 N 7.148890 4.674386 5.975352 4.776656 2.188781 9 N 9.351760 12.796465 15.735669 9.472023 11.021329 10 C 3.851075 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368282 2.390936 3.829436 12 C 3.658199 2.931277 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149420 6.405584 2.812788 5.018130 15 C 1.746808 4.154141 7.832644 3.017668 4.305175 16 C 5.227567 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744777 3.626942 18 C 2.535818 6.239716 9.955893 4.363787 5.637287 19 C 6.533475 2.333978 2.342982 4.863180 4.387723 20 C 7.389970 4.108542 2.353320 4.132245 4.599197 21 C 5.931041 3.538606 5.813690 4.191228 1.341681 22 C 1.716823 5.997319 10.136337 5.113717 5.851170 23 C 7.488399 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611407 11.107696 5.144631 6.581713 25 C 7.093360 5.156895 6.301891 4.038380 2.088110 26 C 4.710919 8.714462 12.415246 6.526075 7.761007 27 C 4.967476 8.005177 11.027502 4.824547 6.581333 28 C 6.084588 9.979811 13.511967 7.437805 8.762344 29 C 6.286457 9.364398 12.243237 5.993446 7.732834 30 C 6.762838 10.273244 13.435578 7.210830 8.751239 31 C 8.194578 11.665090 14.695566 8.437726 9.987403 32 H 2.779035 2.381536 6.067897 3.302794 4.077925 33 H 3.339741 3.899864 7.421089 2.562094 2.075131 34 H 3.327045 2.309026 6.395687 3.350386 2.059502 35 H 4.385499 4.992473 6.959880 2.519683 5.193941 36 H 4.792730 3.969995 5.478169 3.099264 5.152524 37 H 3.834293 4.668216 7.096925 3.841209 5.928413 38 H 5.211153 4.581484 6.361582 0.972319 2.492375 39 H 6.448612 4.490774 4.494517 2.324289 3.866868 40 H 6.940285 2.571228 2.606957 5.834925 5.072630 41 H 8.342753 5.191402 2.596015 4.751949 5.410385 42 H 5.805428 3.106822 5.822016 4.844735 2.128836 43 H 2.454235 6.804458 11.093921 6.153110 6.665273 44 H 8.042143 6.160211 6.756813 4.640645 3.128827 45 H 4.446119 8.707985 12.661338 7.039739 8.055946 46 H 4.891284 7.368325 10.096528 3.867771 5.866022 47 H 6.788082 10.848350 14.510090 8.485792 9.698869 48 H 7.106960 9.826713 12.352717 6.131579 7.994543 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609551 10.663823 12.730624 0.000000 10 C 3.197275 2.982264 4.422403 10.315728 0.000000 11 C 2.488973 4.473402 5.862003 10.038162 1.558814 12 C 3.532730 2.428375 3.602885 10.317854 1.548875 13 C 4.647932 3.362824 4.199108 11.764851 1.535959 14 C 3.030562 5.405562 6.924612 10.115400 2.552607 15 C 1.295926 4.929144 6.480436 8.866422 2.545180 16 C 5.505952 4.193963 4.366865 12.869796 2.575183 17 C 5.471198 3.661116 4.525564 12.154463 2.547077 18 C 1.378694 6.016326 7.784961 6.865581 4.404421 19 C 6.838838 5.091027 4.839920 14.169359 3.864693 20 C 6.810637 4.649401 4.983360 13.511658 3.841329 21 C 6.033573 2.199837 1.321850 12.262878 3.532252 22 C 2.313115 6.493644 7.967138 7.770313 4.786894 23 C 7.377821 5.257280 5.110513 14.437721 4.329266 24 C 2.456036 6.720772 8.646514 5.390157 5.504962 25 C 6.433111 1.322148 1.354853 11.768136 4.084453 26 C 3.735057 7.952293 9.793089 4.831895 6.808663 27 C 2.834902 6.440433 8.542245 4.834451 5.529396 28 C 4.871593 8.793496 10.714927 3.509022 7.898502 29 C 4.217822 7.448521 9.580810 3.511581 6.821627 30 C 5.066451 8.570404 10.619584 2.595380 7.905913 31 C 6.468037 9.698394 11.763404 1.159612 9.226409 32 H 3.327088 4.964033 5.975632 10.936278 2.141834 33 H 2.941010 2.716487 4.200882 9.325704 2.162368 34 H 3.963714 3.304068 3.917953 10.955843 2.197212 35 H 2.798407 5.327314 7.104893 9.326709 2.824709 36 H 4.063836 5.509700 6.830688 11.074537 2.769645 37 H 3.273945 6.411379 7.882712 10.188205 3.500171 38 H 3.758881 2.000148 4.091339 9.619175 1.934404 39 H 5.238668 3.566868 4.853730 11.448874 2.708104 40 H 7.575190 5.908128 5.357146 15.012314 4.726863 41 H 7.550846 5.240317 5.595405 13.920322 4.710303 42 H 6.355533 3.227542 2.150854 12.858442 3.921041 43 H 3.355244 7.340103 8.712078 7.736557 5.803123 44 H 7.158298 2.101011 2.148986 11.969050 4.924220 45 H 4.091359 8.411441 10.104177 5.634152 7.119309 46 H 2.461069 5.629302 7.798278 5.654204 4.722917 47 H 5.835866 9.773884 11.635171 3.488798 8.888251 48 H 4.850070 7.532948 9.720982 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173011 3.085689 1.393390 3.859422 4.490455 17 C 3.557833 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390768 5.883861 4.290999 2.217238 19 C 4.450756 4.387591 2.448620 4.880434 5.828771 20 C 4.735819 4.804302 2.438019 4.683211 6.161377 21 C 4.826924 2.529375 3.452458 6.031747 5.404836 22 C 3.915543 4.534748 6.174736 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202018 6.525057 24 C 4.936922 5.496854 7.012079 5.346374 3.584050 25 C 5.612070 3.472981 4.080618 6.529609 6.168959 26 C 6.158957 6.675966 8.318080 6.586646 4.723080 27 C 5.214415 5.678876 6.994704 5.425116 4.119271 28 C 7.350360 7.785771 9.413002 7.668709 5.971555 29 C 6.575383 6.946463 8.261459 6.692275 5.504191 30 C 7.531143 7.905136 9.390063 7.716537 6.299791 31 C 8.911608 9.227534 10.690915 9.029896 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618882 34 H 2.743003 1.089171 2.866598 4.223856 3.054091 35 H 2.164646 4.179445 3.549307 1.090393 2.748823 36 H 2.171201 4.246903 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726855 38 H 3.222407 2.419337 2.720801 3.771887 3.750698 39 H 3.737919 3.885606 2.128409 3.606939 4.928006 40 H 5.167163 5.066203 3.424111 5.667724 6.473079 41 H 5.614696 5.714453 3.422377 5.379475 7.016628 42 H 4.981809 2.865564 3.745368 6.269515 5.555498 43 H 4.951031 5.405476 7.173816 5.815565 3.496365 44 H 6.468584 4.456013 4.879428 7.253674 7.021182 45 H 6.341023 6.897347 8.601454 6.865045 4.848797 46 H 4.564511 5.031213 6.130401 4.701223 3.713343 47 H 8.288518 8.712973 10.405919 8.628127 6.867543 48 H 7.040396 7.345935 8.495965 7.042673 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491763 4.159102 6.818425 4.215568 4.791871 22 C 6.646799 7.273685 1.367406 8.001195 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762434 1.475678 9.245006 9.135361 25 C 4.666041 4.190037 7.299441 5.280021 4.851723 26 C 9.115342 9.127095 2.510762 10.481138 10.494479 27 C 8.058937 7.517310 2.482092 9.366385 8.896021 28 C 10.301877 10.113299 3.780892 11.660628 11.493866 29 C 9.375991 8.681283 3.761776 10.665400 10.048622 30 C 10.420917 9.916492 4.270238 11.746658 11.294460 31 C 11.767713 11.135090 5.705981 13.078520 12.502731 32 H 2.754504 3.835486 4.311138 3.979369 4.804534 33 H 4.136648 4.474072 3.596608 5.461204 5.726622 34 H 2.925425 4.168171 4.666872 4.207784 5.167318 35 H 4.583811 3.832182 4.100558 5.607203 4.993656 36 H 3.406231 2.990241 5.353786 4.191215 3.845352 37 H 4.579315 4.618847 4.323576 5.545392 5.575181 38 H 3.999829 2.888772 4.900288 5.050719 4.202139 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389171 4.640260 7.065920 4.039974 5.153788 43 H 7.562938 8.310613 2.211318 8.906861 9.566120 44 H 5.551197 4.730314 8.029457 6.047693 5.283381 45 H 9.255997 9.530185 2.741044 10.622079 10.870137 46 H 7.278566 6.543912 2.668203 8.543993 7.914404 47 H 11.243193 11.149540 4.656573 12.609542 12.527829 48 H 9.700016 8.750820 4.629251 10.935667 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793917 8.835906 0.000000 24 C 7.817028 2.539588 9.776610 0.000000 25 C 2.088616 7.704302 5.338470 7.997320 0.000000 26 C 8.938976 3.035940 11.084369 1.399933 9.195448 27 C 7.884298 3.763271 9.710481 1.399827 7.702756 28 C 9.965329 4.416114 12.180645 2.421252 10.009210 29 C 9.027887 4.946907 10.939486 2.420815 8.652378 30 C 10.006999 5.211785 12.117221 2.794780 9.764390 31 C 11.236797 6.623737 13.388197 4.230547 10.841756 32 H 4.831096 4.224016 4.836647 5.693118 5.969599 33 H 3.243403 3.829501 6.113356 4.585554 3.882363 34 H 2.647155 4.489175 5.156179 5.921540 4.135069 35 H 6.336588 4.874085 5.750340 4.904309 6.507983 36 H 6.022269 5.793400 4.349345 6.405499 6.493231 37 H 6.910328 4.662603 5.961439 5.391940 7.551030 38 H 3.710289 5.646803 5.099108 5.568623 3.194229 39 H 4.615852 7.252676 3.371002 7.380103 4.214253 40 H 4.697751 8.506256 2.160709 9.964715 6.002138 41 H 5.603670 9.413101 2.143075 9.806595 5.336359 42 H 1.080393 6.910515 4.872187 8.184721 3.148067 43 H 7.604660 1.079786 9.805188 2.944074 8.506702 44 H 3.132450 8.545010 5.901574 8.591552 1.080254 45 H 9.156180 2.749302 11.340011 2.161333 9.637419 46 H 7.197646 4.021168 8.793296 2.144979 6.899019 47 H 10.865008 5.081478 13.177750 3.404590 10.970304 48 H 9.296422 5.885196 11.079635 3.404221 8.682637 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726487 4.789528 6.796225 6.025014 6.925637 34 H 6.986998 6.324524 8.191612 7.632519 8.477409 35 H 6.201698 4.737547 7.149403 5.917434 7.029272 36 H 7.666860 6.402980 8.731528 7.639929 8.721939 37 H 6.497218 5.641528 7.608482 6.888015 7.781195 38 H 6.926347 5.151289 7.762801 6.223344 7.459304 39 H 8.772869 6.957405 9.651409 8.028818 9.322659 40 H 11.143022 10.193598 12.371245 11.519812 12.545815 41 H 11.188286 9.440394 12.115181 10.514604 11.810776 42 H 9.238862 8.418557 10.348211 9.620562 10.522989 43 H 2.934095 4.300162 4.263565 5.301774 5.288123 44 H 9.792647 8.146970 10.498734 8.976912 10.127213 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238693 3.322201 0.000000 34 H 9.841009 2.599023 1.779351 0.000000 35 H 8.278151 3.058740 4.261118 4.720133 0.000000 36 H 10.008274 2.496806 4.737952 4.537815 1.776506 37 H 9.099712 2.478571 4.893222 4.857088 1.774729 38 H 8.624274 4.034606 2.557307 3.475647 3.466685 39 H 10.472434 4.285708 4.507768 4.622783 3.501476 40 H 13.904328 4.514572 6.141125 4.681945 6.487690 41 H 12.955639 5.777861 6.575293 6.168812 5.545186 42 H 11.801533 4.751554 3.639202 2.544053 6.733993 43 H 6.629019 5.160645 4.661183 5.263398 5.932404 44 H 11.108815 6.907181 4.771609 5.186596 7.116735 45 H 4.584772 6.835423 5.986982 7.042445 6.638844 46 H 4.601056 5.573717 4.243892 5.789898 3.927050 47 H 2.673484 8.952192 7.713043 9.051018 8.152402 48 H 2.675298 8.048724 6.475252 8.136747 6.159147 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807581 0.000000 39 H 3.114193 4.662197 2.413473 0.000000 40 H 5.007808 6.207916 6.026120 4.947820 0.000000 41 H 4.500216 6.268649 4.752594 2.497633 4.296163 42 H 6.248690 7.041157 4.525515 5.267163 4.289706 43 H 6.833330 5.630709 6.634500 8.310795 9.344194 44 H 7.180135 8.307861 3.719395 4.592608 6.800069 45 H 7.953065 6.665713 7.481916 9.286306 11.196325 46 H 5.601859 5.076273 4.192827 5.928584 9.423360 47 H 9.703381 8.498839 8.809607 10.713114 13.283102 48 H 7.904878 7.330860 6.277389 7.993174 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055537 0.000000 43 H 10.456074 7.579682 0.000000 44 H 5.570312 4.163439 9.350209 0.000000 45 H 11.633140 9.333751 2.299871 10.316054 0.000000 46 H 8.415277 7.800390 4.763203 7.314302 4.292755 47 H 13.169177 11.201613 4.722875 11.469432 2.457479 48 H 10.449410 9.982966 6.317879 8.883982 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407843377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986134050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000002 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000082 -0.000001849 -0.000001218 2 9 0.000000071 -0.000001308 -0.000000431 3 9 -0.000000122 0.000000928 -0.000000244 4 8 -0.000000044 0.000000884 0.000000314 5 7 0.000000187 -0.000000343 0.000001800 6 7 -0.000000014 -0.000000139 -0.000000688 7 7 -0.000000033 0.000000324 0.000002026 8 7 0.000000048 -0.000000513 0.000002776 9 7 -0.000000123 0.000001181 0.000000366 10 6 -0.000000040 0.000000007 -0.000000077 11 6 0.000000020 -0.000000207 -0.000000984 12 6 0.000000010 -0.000000814 0.000000654 13 6 -0.000000102 0.000000334 -0.000000222 14 6 -0.000000035 0.000000584 -0.000001728 15 6 0.000000094 -0.000000641 -0.000000962 16 6 0.000000120 -0.000000292 -0.000000256 17 6 -0.000000053 0.000001173 0.000000143 18 6 0.000000020 -0.000000714 -0.000000839 19 6 0.000000018 -0.000000203 -0.000000271 20 6 -0.000000047 0.000001473 0.000000017 21 6 -0.000000099 -0.000001019 0.000001889 22 6 0.000000171 -0.000001758 -0.000000965 23 6 -0.000000031 0.000000770 -0.000000301 24 6 0.000000039 -0.000000356 -0.000000531 25 6 -0.000000046 0.000000255 0.000002823 26 6 0.000000059 -0.000000824 -0.000000691 27 6 -0.000000066 0.000000502 -0.000000158 28 6 -0.000000011 -0.000000513 -0.000000379 29 6 -0.000000130 0.000000940 0.000000073 30 6 -0.000000032 0.000000456 -0.000000103 31 6 0.000000055 0.000000880 0.000000105 32 1 0.000000071 -0.000000754 -0.000001269 33 1 0.000000065 -0.000000760 0.000000788 34 1 0.000000146 -0.000001406 0.000000499 35 1 -0.000000073 0.000001153 -0.000001436 36 1 -0.000000043 0.000000936 -0.000001751 37 1 -0.000000037 0.000000387 -0.000002402 38 1 -0.000000098 0.000000931 0.000000940 39 1 -0.000000139 0.000001758 0.000000242 40 1 0.000000028 -0.000000744 -0.000000474 41 1 -0.000000164 0.000002158 0.000000128 42 1 0.000000126 -0.000001553 0.000001755 43 1 0.000000183 -0.000002293 -0.000001006 44 1 -0.000000061 0.000000814 0.000003330 45 1 0.000000118 -0.000001553 -0.000001019 46 1 -0.000000057 0.000000921 -0.000000028 47 1 0.000000085 -0.000000845 -0.000000592 48 1 -0.000000114 0.000001652 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000000916 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 0.000000028 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= -1.05D-11 DEPred=-2.98D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.43910423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 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0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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=-6.868957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716877 2.594893 2 9 0 -3.549013 -0.961862 1.776666 3 9 0 -6.994112 -0.947339 -1.385860 4 8 0 -0.814746 0.224925 -1.275978 5 7 0 -2.101897 2.015404 0.698686 6 7 0 1.550927 -1.060921 0.252291 7 7 0 -1.836198 2.723539 -0.423185 8 7 0 -3.642105 3.569116 0.631595 9 7 0 8.616243 1.014773 -1.665539 10 6 0 -1.510491 -0.227560 -0.142386 11 6 0 -0.881038 -1.589888 0.279218 12 6 0 -1.350821 0.812437 0.994243 13 6 0 -2.997670 -0.432030 -0.467444 14 6 0 -0.814500 -2.562929 -0.902289 15 6 0 0.484312 -1.420839 0.894333 16 6 0 -3.942819 -0.785167 0.493558 17 6 0 -3.470370 -0.263541 -1.768787 18 6 0 2.651575 -0.990977 1.079623 19 6 0 -5.287141 -0.963885 0.218989 20 6 0 -4.810637 -0.433412 -2.097500 21 6 0 -3.185549 2.525976 1.302940 22 6 0 2.407050 -1.309688 2.386692 23 6 0 -5.697942 -0.780515 -1.092142 24 6 0 3.945296 -0.575427 0.504096 25 6 0 -2.786466 3.642787 -0.416299 26 6 0 5.143789 -0.717362 1.213520 27 6 0 3.978002 -0.023379 -0.781862 28 6 0 6.346646 -0.308190 0.660818 29 6 0 5.176104 0.387211 -1.344900 30 6 0 6.366440 0.247984 -0.623224 31 6 0 7.610788 0.671989 -1.200503 32 1 0 -1.537711 -2.008207 1.047575 33 1 0 -0.294324 1.072316 1.085250 34 1 0 -1.710207 0.424355 1.946360 35 1 0 -0.148926 -2.172589 -1.672746 36 1 0 -1.807668 -2.710415 -1.333199 37 1 0 -0.435151 -3.531228 -0.567378 38 1 0 -0.997092 1.175209 -1.371442 39 1 0 -2.754325 0.001174 -2.537042 40 1 0 -5.985201 -1.234238 1.000771 41 1 0 -5.166146 -0.300262 -3.111875 42 1 0 -3.593497 2.113610 2.214413 43 1 0 3.090658 -1.315302 3.222506 44 1 0 -2.856917 4.391230 -1.192069 45 1 0 5.146232 -1.162924 2.202319 46 1 0 3.049897 0.079714 -1.331656 47 1 0 7.271343 -0.422549 1.214923 48 1 0 5.194715 0.816569 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605403 4.266534 6.290535 0.000000 5 N 5.066727 3.481422 6.087441 2.960045 0.000000 6 N 2.560455 5.323806 8.701386 3.096032 4.796474 7 N 5.960385 4.621175 6.403605 2.830846 1.353013 8 N 7.148895 4.674358 5.975319 4.776652 2.188782 9 N 9.351760 12.796457 15.735669 9.472021 11.021313 10 C 3.851078 2.894397 5.668721 1.404932 2.467397 11 C 2.836571 3.123276 6.368283 2.390936 3.829435 12 C 3.658204 2.931274 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418774 2.855205 14 C 3.924387 4.149431 6.405590 2.812787 5.018131 15 C 1.746808 4.154140 7.832644 3.017671 4.305173 16 C 5.227566 1.353762 3.587325 3.733145 3.357717 17 C 6.243756 3.614426 3.609843 2.744776 3.626945 18 C 2.535818 6.239712 9.955892 4.363789 5.637280 19 C 6.533473 2.333978 2.342982 4.863179 4.387716 20 C 7.389969 4.108542 2.353320 4.132244 4.599198 21 C 5.931043 3.538579 5.813666 4.191224 1.341681 22 C 1.716823 5.997316 10.136335 5.113723 5.851171 23 C 7.488397 3.588989 1.339461 4.989018 4.894463 24 C 3.983694 7.611401 11.107695 5.144631 6.581703 25 C 7.093367 5.156876 6.301872 4.038380 2.088110 26 C 4.710919 8.714455 12.415245 6.526075 7.760994 27 C 4.967477 8.005172 11.027502 4.824546 6.581324 28 C 6.084588 9.979803 13.511966 7.437805 8.762329 29 C 6.286457 9.364392 12.243237 5.993444 7.732823 30 C 6.762838 10.273237 13.435578 7.210829 8.751225 31 C 8.194578 11.665082 14.695566 8.437724 9.987388 32 H 2.779034 2.381542 6.067895 3.302794 4.077925 33 H 3.339754 3.899864 7.421088 2.562091 2.075130 34 H 3.327041 2.309026 6.395693 3.350386 2.059502 35 H 4.385493 4.992483 6.959893 2.519685 5.193945 36 H 4.792728 3.970010 5.478176 3.099256 5.152523 37 H 3.834288 4.668224 7.096926 3.841209 5.928413 38 H 5.211161 4.581480 6.361577 0.972319 2.492378 39 H 6.448612 4.490774 4.494518 2.324288 3.866875 40 H 6.940284 2.571228 2.606956 5.834924 5.072621 41 H 8.342752 5.191403 2.596015 4.751948 5.410388 42 H 5.805428 3.106788 5.821989 4.844730 2.128836 43 H 2.454235 6.804455 11.093918 6.153117 6.665276 44 H 8.042151 6.160193 6.756793 4.640646 3.128827 45 H 4.446119 8.707978 12.661337 7.039740 8.055933 46 H 4.891284 7.368321 10.096528 3.867771 5.866017 47 H 6.788082 10.848342 14.510089 8.485791 9.698852 48 H 7.106961 9.826707 12.352717 6.131577 7.994533 6 7 8 9 10 6 N 0.000000 7 N 5.123575 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609551 10.663810 12.730616 0.000000 10 C 3.197271 2.982267 4.422394 10.315723 0.000000 11 C 2.488972 4.473404 5.861995 10.038161 1.558814 12 C 3.532719 2.428374 3.602884 10.317837 1.548875 13 C 4.647930 3.362824 4.199090 11.764847 1.535959 14 C 3.030565 5.405566 6.924603 10.115405 2.552608 15 C 1.295926 4.929146 6.480432 8.866422 2.545180 16 C 5.505950 4.193957 4.366836 12.869790 2.575183 17 C 5.471197 3.661121 4.525548 12.154463 2.547076 18 C 1.378694 6.016324 7.784959 6.865581 4.404419 19 C 6.838837 5.091021 4.839885 14.169355 3.864693 20 C 6.810637 4.649404 4.983338 13.511659 3.841328 21 C 6.033564 2.199837 1.321850 12.262866 3.532244 22 C 2.313115 6.493649 7.967143 7.770313 4.786896 23 C 7.377820 5.257277 5.110482 14.437719 4.329265 24 C 2.456036 6.720766 8.646511 5.390157 5.504959 25 C 6.433107 1.322148 1.354853 11.768128 4.084450 26 C 3.735057 7.952284 9.793083 4.831895 6.808659 27 C 2.834901 6.440429 8.542243 4.834451 5.529392 28 C 4.871594 8.793485 10.714920 3.509022 7.898497 29 C 4.217821 7.448514 9.580807 3.511581 6.821623 30 C 5.066451 8.570394 10.619579 2.595380 7.905909 31 C 6.468037 9.698382 11.763397 1.159612 9.226404 32 H 3.327088 4.964035 5.975621 10.936278 2.141834 33 H 2.940998 2.716484 4.200887 9.325682 2.162367 34 H 3.963699 3.304068 3.917954 10.955819 2.197212 35 H 2.798406 5.327322 7.104890 9.326710 2.824712 36 H 4.063836 5.509700 6.830673 11.074538 2.769642 37 H 3.273954 6.411383 7.882701 10.188219 3.500171 38 H 3.758881 2.000154 4.091338 9.619170 1.934404 39 H 5.238666 3.566878 4.853723 11.448874 2.708102 40 H 7.575189 5.908120 5.357108 15.012309 4.726863 41 H 7.550846 5.240322 5.595387 13.920325 4.710303 42 H 6.355522 3.227543 2.150853 12.858429 3.921032 43 H 3.355244 7.340110 8.712087 7.736557 5.803125 44 H 7.158297 2.101010 2.148986 11.969045 4.924217 45 H 4.091360 8.411432 10.104169 5.634152 7.119306 46 H 2.461067 5.629302 7.798280 5.654204 4.722914 47 H 5.835867 9.773872 11.635163 3.488798 8.888247 48 H 4.850069 7.532941 9.720980 3.493037 7.133048 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892269 3.867348 2.493819 0.000000 16 C 3.173014 3.085688 1.393390 3.859431 4.490455 17 C 3.557831 3.644797 1.394750 3.618239 4.906227 18 C 3.671335 4.390759 5.883860 4.291000 2.217237 19 C 4.450758 4.387590 2.448620 4.880443 5.828771 20 C 4.735818 4.804304 2.438019 4.683213 6.161377 21 C 4.826915 2.529374 3.452442 6.031738 5.404830 22 C 3.915543 4.534746 6.174736 4.771414 2.436475 23 C 5.073291 5.078184 2.793414 5.202024 6.525057 24 C 4.936922 5.496842 7.012077 5.346376 3.584050 25 C 5.612067 3.472980 4.080608 6.529606 6.168959 26 C 6.158958 6.675952 8.318077 6.586651 4.723080 27 C 5.214414 5.678864 6.994702 5.425117 4.119271 28 C 7.350360 7.785755 9.412999 7.668713 5.971556 29 C 6.575382 6.946449 8.261456 6.692276 5.504190 30 C 7.531143 7.905120 9.390060 7.716541 6.299791 31 C 8.911608 9.227517 10.690912 9.029900 7.717183 32 H 1.093884 2.827331 2.628896 2.152376 2.111176 33 H 2.842754 1.091791 3.461502 4.175632 2.618882 34 H 2.743001 1.089171 2.866602 4.223856 3.054082 35 H 2.164646 4.179445 3.549315 1.090393 2.748820 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726858 38 H 3.222407 2.419338 2.720798 3.771885 3.750701 39 H 3.737915 3.885608 2.128408 3.606933 4.928005 40 H 5.167166 5.066201 3.424111 5.667734 6.473079 41 H 5.614694 5.714455 3.422377 5.379475 7.016628 42 H 4.981798 2.865564 3.745350 6.269503 5.555490 43 H 4.951032 5.405476 7.173816 5.815563 3.496365 44 H 6.468582 4.456012 4.879419 7.253673 7.021184 45 H 6.341025 6.897333 8.601452 6.865051 4.848798 46 H 4.564508 5.031204 6.130400 4.701221 3.713342 47 H 8.288519 8.712957 10.405915 8.628132 6.867543 48 H 7.040395 7.345922 8.495962 7.042673 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791231 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755072 1.390404 8.129551 2.423753 0.000000 21 C 3.491736 4.159090 6.818419 4.215539 4.791855 22 C 6.646797 7.273685 1.367406 8.001193 8.542297 23 C 2.365359 2.384782 8.629907 1.386162 1.385113 24 C 7.890910 7.762434 1.475678 9.245003 9.135361 25 C 4.666022 4.190030 7.299441 5.280000 4.851712 26 C 9.115338 9.127094 2.510762 10.481134 10.494478 27 C 8.058934 7.517310 2.482092 9.366383 8.896022 28 C 10.301872 10.113298 3.780892 11.660624 11.493866 29 C 9.375987 8.681283 3.761776 10.665397 10.048622 30 C 10.420912 9.916491 4.270238 11.746654 11.294460 31 C 11.767708 11.135090 5.705981 13.078517 12.502731 32 H 2.754506 3.835482 4.311137 3.979370 4.804531 33 H 4.136648 4.474071 3.596600 5.461204 5.726622 34 H 2.925429 4.168176 4.666855 4.207788 5.167324 35 H 4.583823 3.832190 4.100555 5.607216 4.993666 36 H 3.406243 2.990236 5.353786 4.191227 3.845351 37 H 4.579320 4.618844 4.323582 5.545397 5.575178 38 H 3.999825 2.888770 4.900291 5.050714 4.202136 39 H 3.348938 1.083057 6.579391 3.865515 2.147203 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838073 2.163536 8.897331 3.398483 1.083084 42 H 3.389141 4.640246 7.065913 4.039942 5.153770 43 H 7.562936 8.310614 2.211319 8.906859 9.566121 44 H 5.551180 4.730308 8.029459 6.047671 5.283369 45 H 9.255993 9.530184 2.741044 10.622075 10.870136 46 H 7.278564 6.543912 2.668203 8.543992 7.914405 47 H 11.243188 11.149539 4.656573 12.609538 12.527829 48 H 9.700013 8.750820 4.629251 10.935664 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793894 8.835904 0.000000 24 C 7.817020 2.539588 9.776609 0.000000 25 C 2.088615 7.704309 5.338451 7.997318 0.000000 26 C 8.938966 3.035939 11.084368 1.399933 9.195443 27 C 7.884293 3.763272 9.710480 1.399827 7.702756 28 C 9.965318 4.416114 12.180643 2.421252 10.009203 29 C 9.027879 4.946908 10.939486 2.420815 8.652376 30 C 10.006989 5.211785 12.117219 2.794780 9.764384 31 C 11.236786 6.623737 13.388196 4.230547 10.841748 32 H 4.831086 4.224016 4.836645 5.693119 5.969594 33 H 3.243408 3.829506 6.113355 4.585540 3.882363 34 H 2.647157 4.489164 5.156184 5.921520 4.135070 35 H 6.336584 4.874080 5.750352 4.904307 6.507986 36 H 6.022257 5.793399 4.349352 6.405499 6.493223 37 H 6.910318 4.662604 5.961440 5.391950 7.551027 38 H 3.710288 5.646810 5.099104 5.568624 3.194230 39 H 4.615847 7.252676 3.371002 7.380103 4.214254 40 H 4.697720 8.506254 2.160709 9.964712 6.002114 41 H 5.603657 9.413101 2.143075 9.806596 5.336351 42 H 1.080393 6.910514 4.872161 8.184711 3.148066 43 H 7.604665 1.079786 9.805186 2.944075 8.506712 44 H 3.132449 8.545018 5.901555 8.591552 1.080254 45 H 9.156169 2.749300 11.340009 2.161333 9.637413 46 H 7.197643 4.021170 8.793296 2.144979 6.899022 47 H 10.864996 5.081477 13.177748 3.404590 10.970295 48 H 9.296416 5.885197 11.079634 3.404221 8.682635 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726472 4.789512 6.796207 6.024996 6.925617 34 H 6.986976 6.324506 8.191588 7.632499 8.477387 35 H 6.201698 4.737543 7.149403 5.917432 7.029272 36 H 7.666863 6.402977 8.731531 7.639927 8.721939 37 H 6.497231 5.641536 7.608496 6.888024 7.781208 38 H 6.926347 5.151289 7.762799 6.223342 7.459301 39 H 8.772869 6.957406 9.651409 8.028819 9.322659 40 H 11.143018 10.193595 12.371241 11.519809 12.545811 41 H 11.188287 9.440395 12.115183 10.514606 11.810778 42 H 9.238850 8.418550 10.348199 9.620554 10.522978 43 H 2.934094 4.300164 4.263564 5.301776 5.288123 44 H 9.792644 8.146972 10.498729 8.976912 10.127210 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238672 3.322206 0.000000 34 H 9.840986 2.599024 1.779351 0.000000 35 H 8.278152 3.058740 4.261114 4.720132 0.000000 36 H 10.008275 2.496809 4.737949 4.537818 1.776506 37 H 9.099725 2.478569 4.893223 4.857085 1.774729 38 H 8.624270 4.034606 2.557304 3.475648 3.466687 39 H 10.472435 4.285702 4.507766 4.622788 3.501480 40 H 13.904324 4.514574 6.141125 4.681949 6.487704 41 H 12.955641 5.777857 6.575293 6.168819 5.545195 42 H 11.801521 4.751541 3.639209 2.544056 6.733986 43 H 6.629020 5.160645 4.661190 5.263389 5.932398 44 H 11.108810 6.907177 4.771609 5.186596 7.116740 45 H 4.584772 6.835425 5.986968 7.042423 6.638844 46 H 4.601056 5.573715 4.243879 5.789884 3.927045 47 H 2.673484 8.952193 7.713025 9.050993 8.152403 48 H 2.675298 8.048722 6.475234 8.136729 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807582 0.000000 39 H 3.114180 4.662190 2.413473 0.000000 40 H 5.007824 6.207923 6.026115 4.947820 0.000000 41 H 4.500211 6.268645 4.752592 2.497634 4.296163 42 H 6.248676 7.041144 4.525513 5.267155 4.289670 43 H 6.833329 5.630709 6.634509 8.310797 9.344191 44 H 7.180126 8.307859 3.719397 4.592610 6.800044 45 H 7.953071 6.665727 7.481916 9.286306 11.196321 46 H 5.601853 5.076277 4.192828 5.928585 9.423358 47 H 9.703386 8.498855 8.809605 10.713114 13.283097 48 H 7.904874 7.330868 6.277386 7.993175 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055522 0.000000 43 H 10.456075 7.579685 0.000000 44 H 5.570304 4.163438 9.350221 0.000000 45 H 11.633141 9.333739 2.299866 10.316050 0.000000 46 H 8.415279 7.800385 4.763206 7.314308 4.292756 47 H 13.169178 11.201599 4.722872 11.469426 2.457479 48 H 10.449412 9.982959 6.317881 8.883984 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416887807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5995177857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 592. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000283 -0.000001873 -0.000001048 2 9 0.000000146 -0.000001310 -0.000000373 3 9 -0.000000038 0.000000945 -0.000000281 4 8 -0.000000075 0.000000948 0.000000316 5 7 -0.000000141 -0.000000497 0.000001405 6 7 -0.000000006 -0.000000211 -0.000000845 7 7 -0.000000171 0.000000106 0.000002168 8 7 -0.000000011 -0.000000352 0.000002831 9 7 -0.000000090 0.000001118 0.000000325 10 6 0.000000010 0.000000162 -0.000000060 11 6 0.000000037 -0.000000286 -0.000001094 12 6 0.000000012 -0.000000707 0.000000742 13 6 0.000000026 0.000000248 0.000000260 14 6 -0.000000061 0.000000721 -0.000001561 15 6 -0.000000040 -0.000000620 -0.000001069 16 6 0.000000016 -0.000000411 -0.000000543 17 6 -0.000000145 0.000001280 -0.000000039 18 6 0.000000278 -0.000000885 -0.000000569 19 6 -0.000000093 -0.000000212 -0.000000486 20 6 -0.000000113 0.000001461 -0.000000025 21 6 0.000000221 -0.000000991 0.000002188 22 6 0.000000000 -0.000001553 -0.000001099 23 6 -0.000000048 0.000000661 0.000000066 24 6 -0.000000020 -0.000000398 -0.000000568 25 6 0.000000213 0.000000317 0.000002638 26 6 -0.000000093 -0.000000880 -0.000000724 27 6 -0.000000023 0.000000511 0.000000048 28 6 0.000000151 -0.000000448 -0.000000553 29 6 -0.000000120 0.000001009 -0.000000033 30 6 -0.000000155 0.000000312 0.000000073 31 6 0.000000137 0.000000991 0.000000092 32 1 0.000000009 -0.000000756 -0.000001268 33 1 0.000000031 -0.000000773 0.000000837 34 1 0.000000119 -0.000001377 0.000000452 35 1 -0.000000078 0.000001172 -0.000001481 36 1 -0.000000101 0.000000908 -0.000001775 37 1 0.000000008 0.000000361 -0.000002405 38 1 -0.000000006 0.000000951 0.000000934 39 1 -0.000000167 0.000001807 0.000000167 40 1 0.000000106 -0.000000757 -0.000000538 41 1 -0.000000150 0.000002193 0.000000125 42 1 0.000000116 -0.000001663 0.000001767 43 1 0.000000112 -0.000002267 -0.000001029 44 1 -0.000000093 0.000000844 0.000003301 45 1 0.000000134 -0.000001555 -0.000001021 46 1 -0.000000096 0.000000977 -0.000000036 47 1 0.000000064 -0.000000879 -0.000000627 48 1 -0.000000097 0.000001658 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000075 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= -2.27D-12 DEPred=-6.87D-12 R= 3.31D-01 Trust test= 3.31D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.08766335D-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= 2.86041002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60536 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 0.00000 0.00000 0.00001 0.00001 1.36992 D8 3.03580 0.00000 0.00000 0.00002 0.00002 3.03583 D9 0.01144 0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 0.00000 0.00000 0.00001 0.00001 -1.03236 D11 1.05128 0.00000 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0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93238 0.00000 0.00000 0.00002 0.00002 -2.93236 D90 0.21103 0.00000 0.00000 0.00002 0.00002 0.21105 D91 0.22473 0.00000 0.00000 0.00002 0.00002 0.22475 D92 -2.91504 0.00000 0.00000 0.00002 0.00002 -2.91502 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 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 0.000025 0.000004 NO Predicted change in Energy=-3.218476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716839 2.594901 2 9 0 -3.549016 -0.961909 1.776654 3 9 0 -6.994106 -0.947390 -1.385882 4 8 0 -0.814751 0.224939 -1.275969 5 7 0 -2.101915 2.015409 0.698687 6 7 0 1.550929 -1.060912 0.252293 7 7 0 -1.836212 2.723539 -0.423185 8 7 0 -3.642091 3.569153 0.631614 9 7 0 8.616257 1.014721 -1.665558 10 6 0 -1.510498 -0.227553 -0.142382 11 6 0 -0.881037 -1.589878 0.279222 12 6 0 -1.350843 0.812441 0.994251 13 6 0 -2.997674 -0.432035 -0.467446 14 6 0 -0.814495 -2.562918 -0.902285 15 6 0 0.484313 -1.420821 0.894336 16 6 0 -3.942820 -0.785200 0.493546 17 6 0 -3.470374 -0.263532 -1.768788 18 6 0 2.651576 -0.990960 1.079626 19 6 0 -5.287140 -0.963936 0.218972 20 6 0 -4.810637 -0.433418 -2.097507 21 6 0 -3.185548 2.526005 1.302954 22 6 0 2.407047 -1.309651 2.386699 23 6 0 -5.697940 -0.780551 -1.092156 24 6 0 3.945299 -0.575422 0.504096 25 6 0 -2.786461 3.642808 -0.416289 26 6 0 5.143793 -0.717372 1.213515 27 6 0 3.978006 -0.023370 -0.781860 28 6 0 6.346653 -0.308213 0.660809 29 6 0 5.176110 0.387207 -1.344902 30 6 0 6.366448 0.247964 -0.623232 31 6 0 7.610799 0.671952 -1.200516 32 1 0 -1.537708 -2.008201 1.047578 33 1 0 -0.294347 1.072321 1.085271 34 1 0 -1.710239 0.424357 1.946363 35 1 0 -0.148930 -2.172571 -1.672746 36 1 0 -1.807664 -2.710414 -1.333190 37 1 0 -0.435134 -3.531213 -0.567377 38 1 0 -0.997096 1.175223 -1.371430 39 1 0 -2.754332 0.001204 -2.537039 40 1 0 -5.985197 -1.234312 1.000748 41 1 0 -5.166145 -0.300258 -3.111880 42 1 0 -3.593494 2.113645 2.214431 43 1 0 3.090653 -1.315254 3.222515 44 1 0 -2.856905 4.391251 -1.192059 45 1 0 5.146235 -1.162937 2.202312 46 1 0 3.049900 0.079736 -1.331650 47 1 0 7.271351 -0.422585 1.214909 48 1 0 5.194722 0.816568 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443016 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605393 4.266535 6.290538 0.000000 5 N 5.066715 3.481456 6.087458 2.960041 0.000000 6 N 2.560455 5.323806 8.701386 3.096035 4.796487 7 N 5.960367 4.621203 6.403623 2.830835 1.353012 8 N 7.148881 4.674431 5.975405 4.776661 2.188781 9 N 9.351761 12.796474 15.735677 9.472035 11.021354 10 C 3.851072 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123261 6.368279 2.390935 3.829437 12 C 3.658192 2.931286 6.372477 2.405504 1.448654 13 C 5.009059 2.370808 4.132867 2.418776 2.855211 14 C 3.924395 4.149403 6.405575 2.812789 5.018131 15 C 1.746809 4.154133 7.832642 3.017667 4.305175 16 C 5.227561 1.353762 3.587325 3.733147 3.357741 17 C 6.243756 3.614425 3.609843 2.744779 3.626939 18 C 2.535818 6.239714 9.955893 4.363789 5.637290 19 C 6.533469 2.333978 2.342982 4.863181 4.387742 20 C 7.389970 4.108541 2.353320 4.132247 4.599199 21 C 5.931033 3.538650 5.813727 4.191232 1.341681 22 C 1.716823 5.997313 10.136335 5.113715 5.851166 23 C 7.488396 3.588988 1.339461 4.989022 4.894478 24 C 3.983694 7.611408 11.107698 5.144636 6.581722 25 C 7.093349 5.156928 6.301929 4.038381 2.088110 26 C 4.710919 8.714462 12.415248 6.526080 7.761019 27 C 4.967476 8.005180 11.027507 4.824554 6.581343 28 C 6.084588 9.979814 13.511971 7.437813 8.762360 29 C 6.286457 9.364403 12.243243 5.993454 7.732849 30 C 6.762838 10.273250 13.435584 7.210839 8.751257 31 C 8.194579 11.665098 14.695574 8.437737 9.987425 32 H 2.779035 2.381520 6.067894 3.302794 4.077927 33 H 3.339727 3.899869 7.421092 2.562095 2.075130 34 H 3.327042 2.309033 6.395686 3.350386 2.059503 35 H 4.385504 4.992459 6.959871 2.519683 5.193941 36 H 4.792732 3.969975 5.478158 3.099266 5.152525 37 H 3.834299 4.668197 7.096916 3.841209 5.928414 38 H 5.211146 4.581491 6.361590 0.972319 2.492372 39 H 6.448616 4.490774 4.494516 2.324292 3.866858 40 H 6.940276 2.571227 2.606957 5.834927 5.072653 41 H 8.342754 5.191402 2.596014 4.751951 5.410383 42 H 5.805421 3.106873 5.822057 4.844741 2.128835 43 H 2.454235 6.804452 11.093918 6.153107 6.665267 44 H 8.042132 6.160243 6.756854 4.640646 3.128827 45 H 4.446119 8.707984 12.661338 7.039743 8.055957 46 H 4.891283 7.368328 10.096533 3.867778 5.866029 47 H 6.788082 10.848353 14.510093 8.485800 9.698887 48 H 7.106960 9.826720 12.352725 6.131588 7.994559 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967700 2.255850 0.000000 9 N 7.609551 10.663848 12.730640 0.000000 10 C 3.197279 2.982262 4.422413 10.315740 0.000000 11 C 2.488973 4.473399 5.862013 10.038162 1.558814 12 C 3.532737 2.428374 3.602886 10.317877 1.548875 13 C 4.647934 3.362826 4.199132 11.764861 1.535959 14 C 3.030561 5.405559 6.924625 10.115392 2.552607 15 C 1.295926 4.929140 6.480438 8.866422 2.545181 16 C 5.505951 4.193977 4.366909 12.869805 2.575183 17 C 5.471203 3.661111 4.525582 12.154474 2.547077 18 C 1.378695 6.016326 7.784959 6.865582 4.404425 19 C 6.838837 5.091045 4.839975 14.169367 3.864693 20 C 6.810640 4.649402 4.983390 13.511668 3.841329 21 C 6.033579 2.199837 1.321851 12.262897 3.532261 22 C 2.313115 6.493636 7.967127 7.770314 4.786893 23 C 7.377821 5.257292 5.110561 14.437730 4.329266 24 C 2.456036 6.720778 8.646516 5.390158 5.504968 25 C 6.433112 1.322148 1.354853 11.768156 4.084458 26 C 3.735056 7.952303 9.793093 4.831895 6.808669 27 C 2.834903 6.440442 8.542248 4.834452 5.529404 28 C 4.871593 8.793511 10.714935 3.509022 7.898509 29 C 4.217822 7.448535 9.580818 3.511581 6.821636 30 C 5.066451 8.570421 10.619594 2.595381 7.905923 31 C 6.468037 9.698416 11.763418 1.159612 9.226420 32 H 3.327087 4.964032 5.975645 10.936278 2.141834 33 H 2.941017 2.716488 4.200877 9.325730 2.162367 34 H 3.963725 3.304068 3.917954 10.955867 2.197212 35 H 2.798406 5.327309 7.104903 9.326703 2.824708 36 H 4.063835 5.509698 6.830706 11.074531 2.769644 37 H 3.273940 6.411375 7.882725 10.188189 3.500171 38 H 3.758884 2.000141 4.091342 9.619191 1.934404 39 H 5.238677 3.566852 4.853734 11.448886 2.708105 40 H 7.575186 5.908151 5.357209 15.012321 4.726863 41 H 7.550850 5.240314 5.595429 13.920332 4.710303 42 H 6.355540 3.227542 2.150855 12.858459 3.921052 43 H 3.355244 7.340094 8.712063 7.736559 5.803122 44 H 7.158298 2.101011 2.148987 11.969069 4.924224 45 H 4.091358 8.411450 10.104179 5.634152 7.119314 46 H 2.461071 5.629306 7.798280 5.654204 4.722924 47 H 5.835865 9.773901 11.635180 3.488798 8.888259 48 H 4.850071 7.532963 9.720991 3.493037 7.133062 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532055 3.908652 3.081561 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173005 3.085694 1.393389 3.859410 4.490451 17 C 3.557837 3.644793 1.394751 3.618245 4.906230 18 C 3.671335 4.390774 5.883864 4.290999 2.217238 19 C 4.450750 4.387597 2.448620 4.880421 5.828767 20 C 4.735821 4.804301 2.438019 4.683212 6.161378 21 C 4.826934 2.529376 3.452479 6.031758 5.404839 22 C 3.915543 4.534746 6.174735 4.771417 2.436475 23 C 5.073287 5.078186 2.793415 5.202011 6.525055 24 C 4.936923 5.496866 7.012084 5.346371 3.584050 25 C 5.612074 3.472981 4.080634 6.529615 6.168957 26 C 6.158957 6.675980 8.318084 6.586641 4.723079 27 C 5.214417 5.678889 6.994711 5.425115 4.119272 28 C 7.350359 7.785788 9.413009 7.668702 5.971555 29 C 6.575384 6.946480 8.261467 6.692271 5.504191 30 C 7.531143 7.905154 9.390071 7.716531 6.299791 31 C 8.911609 9.227555 10.690925 9.029889 7.717183 32 H 1.093884 2.827328 2.628897 2.152374 2.111176 33 H 2.842750 1.091791 3.461502 4.175632 2.618879 34 H 2.743005 1.089171 2.866595 4.223856 3.054096 35 H 2.164646 4.179446 3.549304 1.090393 2.748824 36 H 2.171201 4.246902 2.712314 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726855 38 H 3.222407 2.419337 2.720804 3.771888 3.750695 39 H 3.737928 3.885601 2.128409 3.606953 4.928013 40 H 5.167154 5.066209 3.424111 5.667706 6.473072 41 H 5.614699 5.714450 3.422377 5.379480 7.016631 42 H 4.981821 2.865564 3.745391 6.269529 5.555503 43 H 4.951031 5.405473 7.173814 5.815567 3.496365 44 H 6.468588 4.456013 4.879443 7.253679 7.021180 45 H 6.341022 6.897358 8.601458 6.865039 4.848796 46 H 4.564513 5.031223 6.130408 4.701225 3.713344 47 H 8.288517 8.712991 10.405925 8.628119 6.867542 48 H 7.040398 7.345952 8.495974 7.042671 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623586 6.791236 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390403 8.129554 2.423753 0.000000 21 C 3.491801 4.159116 6.818426 4.215612 4.791892 22 C 6.646795 7.273686 1.367406 8.001191 8.542297 23 C 2.365358 2.384783 8.629909 1.386161 1.385113 24 C 7.890915 7.762440 1.475678 9.245007 9.135366 25 C 4.666071 4.190046 7.299439 5.280060 4.851742 26 C 9.115344 9.127101 2.510761 10.481139 10.494483 27 C 8.058942 7.517318 2.482092 9.366390 8.896028 28 C 10.301881 10.113306 3.780892 11.660632 11.493872 29 C 9.375997 8.681292 3.761776 10.665406 10.048630 30 C 10.420923 9.916501 4.270238 11.746664 11.294467 31 C 11.767721 11.135100 5.705981 13.078528 12.502740 32 H 2.754496 3.835490 4.311137 3.979361 4.804536 33 H 4.136651 4.474071 3.596612 5.461209 5.726623 34 H 2.925427 4.168166 4.666882 4.207785 5.167313 35 H 4.583801 3.832185 4.100560 5.607192 4.993655 36 H 3.406216 2.990248 5.353786 4.191199 3.845353 37 H 4.579302 4.618854 4.323573 5.545378 5.575182 38 H 3.999835 2.888774 4.900289 5.050727 4.202143 39 H 3.348938 1.083056 6.579399 3.865514 2.147201 40 H 2.151803 3.864851 8.640561 1.082387 3.408843 41 H 3.838072 2.163535 8.897334 3.398482 1.083084 42 H 3.389214 4.640276 7.065922 4.040024 5.153812 43 H 7.562934 8.310614 2.211318 8.906857 9.566120 44 H 5.551227 4.730324 8.029453 6.047732 5.283401 45 H 9.255997 9.530190 2.741044 10.622078 10.870140 46 H 7.278571 6.543920 2.668203 8.543998 7.914411 47 H 11.243197 11.149547 4.656573 12.609545 12.527835 48 H 9.700024 8.750830 4.629251 10.935675 10.086058 21 22 23 24 25 21 C 0.000000 22 C 6.867596 0.000000 23 C 4.793952 8.835904 0.000000 24 C 7.817033 2.539588 9.776613 0.000000 25 C 2.088616 7.704292 5.338503 7.997322 0.000000 26 C 8.938983 3.035941 11.084372 1.399933 9.195453 27 C 7.884305 3.763270 9.710486 1.399827 7.702760 28 C 9.965340 4.416115 12.180649 2.421252 10.009219 29 C 9.027897 4.946907 10.939493 2.420815 8.652387 30 C 10.007012 5.211785 12.117227 2.794780 9.764401 31 C 11.236814 6.623738 13.388205 4.230548 10.841771 32 H 4.831109 4.224015 4.836643 5.693118 5.969605 33 H 3.243397 3.829495 6.113358 4.585566 3.882360 34 H 2.647156 4.489178 5.156177 5.921554 4.135070 35 H 6.336597 4.874089 5.750332 4.904308 6.507986 36 H 6.022284 5.793401 4.349336 6.405497 6.493242 37 H 6.910340 4.662605 5.961431 5.391933 7.551036 38 H 3.710291 5.646798 5.099115 5.568629 3.194228 39 H 4.615854 7.252680 3.371002 7.380112 4.214249 40 H 4.697802 8.506250 2.160709 9.964715 6.002183 41 H 5.603685 9.413102 2.143075 9.806601 5.336373 42 H 1.080393 6.910508 4.872226 8.184725 3.148067 43 H 7.604649 1.079786 9.805186 2.944074 8.506688 44 H 3.132450 8.544998 5.901609 8.591552 1.080254 45 H 9.156186 2.749304 11.340012 2.161333 9.637423 46 H 7.197651 4.021166 8.793302 2.144979 6.899020 47 H 10.865020 5.081479 13.177754 3.404590 10.970315 48 H 9.296434 5.885195 11.079643 3.404221 8.682647 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807072 6.140806 8.074819 7.519129 8.387941 33 H 5.726501 4.789543 6.796243 6.025033 6.925658 34 H 6.987014 6.324539 8.191631 7.632537 8.477429 35 H 6.201695 4.737546 7.149399 5.917432 7.029268 36 H 7.666856 6.402980 8.731523 7.639928 8.721934 37 H 6.497207 5.641522 7.608469 6.888005 7.781183 38 H 6.926354 5.151297 7.762811 6.223356 7.459316 39 H 8.772878 6.957416 9.651420 8.028830 9.322670 40 H 11.143021 10.193601 12.371247 11.519817 12.545819 41 H 11.188291 9.440401 12.115188 10.514612 11.810784 42 H 9.238868 8.418564 10.348221 9.620572 10.523001 43 H 2.934097 4.300160 4.263567 5.301774 5.288123 44 H 9.792650 8.146972 10.498741 8.976919 10.127222 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238716 3.322196 0.000000 34 H 9.841032 2.599022 1.779351 0.000000 35 H 8.278146 3.058739 4.261119 4.720135 0.000000 36 H 10.008269 2.496805 4.737950 4.537813 1.776506 37 H 9.099697 2.478571 4.893219 4.857089 1.774729 38 H 8.624289 4.034606 2.557309 3.475647 3.466685 39 H 10.472447 4.285716 4.507766 4.622778 3.501489 40 H 13.904334 4.514560 6.141130 4.681947 6.487674 41 H 12.955648 5.777865 6.575293 6.168807 5.545189 42 H 11.801548 4.751570 3.639194 2.544053 6.734005 43 H 6.629020 5.160644 4.661175 5.263400 5.932408 44 H 11.108829 6.907187 4.771607 5.186597 7.116737 45 H 4.584772 6.835420 5.986993 7.042460 6.638841 46 H 4.601056 5.573720 4.243904 5.789910 3.927053 47 H 2.673484 8.952189 7.713062 9.051038 8.152397 48 H 2.675298 8.048725 6.475272 8.136765 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969466 4.807582 0.000000 39 H 3.114211 4.662212 2.413471 0.000000 40 H 5.007787 6.207896 6.026129 4.947820 0.000000 41 H 4.500222 6.268655 4.752597 2.497632 4.296163 42 H 6.248708 7.041173 4.525518 5.267169 4.289765 43 H 6.833332 5.630712 6.634493 8.310799 9.344188 44 H 7.180144 8.307866 3.719394 4.592603 6.800115 45 H 7.953060 6.665702 7.481921 9.286314 11.196322 46 H 5.601863 5.076271 4.192833 5.928595 9.423363 47 H 9.703375 8.498824 8.809618 10.713124 13.283103 48 H 7.904877 7.330851 6.277402 7.993186 11.847305 41 42 43 44 45 41 H 0.000000 42 H 6.055555 0.000000 43 H 10.456075 7.579671 0.000000 44 H 5.570328 4.163439 9.350193 0.000000 45 H 11.633144 9.333756 2.299876 10.316056 0.000000 46 H 8.415284 7.800395 4.763200 7.314300 4.292755 47 H 13.169183 11.201624 4.722877 11.469442 2.457479 48 H 10.449419 9.982977 6.317877 8.883991 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832993 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6394137809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5972429397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3039 1915. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000001823 -0.000001436 2 9 -0.000000002 -0.000001167 -0.000000599 3 9 -0.000000057 0.000000971 -0.000000164 4 8 -0.000000024 0.000000680 0.000000125 5 7 0.000000353 -0.000000743 0.000002118 6 7 0.000000098 -0.000000192 -0.000000571 7 7 0.000000400 0.000000667 0.000002016 8 7 0.000000194 -0.000000694 0.000002625 9 7 -0.000000089 0.000001339 0.000000391 10 6 -0.000000022 -0.000000034 0.000000225 11 6 -0.000000076 -0.000000025 -0.000000833 12 6 0.000000108 -0.000000768 0.000000610 13 6 0.000000000 0.000000431 -0.000000651 14 6 0.000000045 0.000000424 -0.000001954 15 6 0.000000284 -0.000000682 -0.000000773 16 6 -0.000000102 -0.000000386 0.000000370 17 6 -0.000000015 0.000001128 0.000000110 18 6 -0.000000428 -0.000000554 -0.000001191 19 6 0.000000244 -0.000000081 -0.000000164 20 6 -0.000000225 0.000001384 0.000000071 21 6 -0.000000264 -0.000000879 0.000001566 22 6 0.000000365 -0.000002003 -0.000000719 23 6 -0.000000053 0.000000875 -0.000000583 24 6 0.000000097 -0.000000312 -0.000000528 25 6 -0.000000757 0.000000229 0.000003063 26 6 0.000000419 -0.000000833 -0.000000666 27 6 -0.000000038 0.000000642 -0.000000565 28 6 -0.000000183 -0.000000494 -0.000000363 29 6 0.000000086 0.000000814 0.000000360 30 6 0.000000174 0.000000710 -0.000000389 31 6 -0.000000487 0.000000524 0.000000306 32 1 0.000000158 -0.000000785 -0.000001264 33 1 0.000000102 -0.000000827 0.000000828 34 1 0.000000051 -0.000001403 0.000000439 35 1 -0.000000069 0.000001166 -0.000001429 36 1 -0.000000003 0.000000946 -0.000001724 37 1 -0.000000076 0.000000422 -0.000002389 38 1 -0.000000188 0.000001023 0.000000967 39 1 0.000000003 0.000001699 0.000000252 40 1 -0.000000005 -0.000000683 -0.000000451 41 1 -0.000000163 0.000002131 0.000000101 42 1 0.000000081 -0.000001442 0.000001709 43 1 0.000000272 -0.000002298 -0.000000977 44 1 -0.000000018 0.000000772 0.000003337 45 1 0.000000089 -0.000001569 -0.000000988 46 1 -0.000000014 0.000000860 -0.000000001 47 1 0.000000060 -0.000000818 -0.000000556 48 1 -0.000000169 0.000001655 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000000933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000166 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= 3.18D-11 DEPred=-3.22D-11 R=-9.89D-01 Trust test=-9.89D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.42685627D-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: 0.31234 0.68766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44894 -0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60536 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.336595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716865 2.594896 2 9 0 -3.549015 -0.961875 1.776662 3 9 0 -6.994109 -0.947354 -1.385869 4 8 0 -0.814747 0.224928 -1.275974 5 7 0 -2.101902 2.015405 0.698686 6 7 0 1.550927 -1.060920 0.252292 7 7 0 -1.836201 2.723539 -0.423184 8 7 0 -3.642100 3.569127 0.631600 9 7 0 8.616246 1.014760 -1.665546 10 6 0 -1.510493 -0.227558 -0.142384 11 6 0 -0.881038 -1.589885 0.279221 12 6 0 -1.350828 0.812438 0.994246 13 6 0 -2.997670 -0.432032 -0.467445 14 6 0 -0.814499 -2.562926 -0.902286 15 6 0 0.484312 -1.420834 0.894335 16 6 0 -3.942819 -0.785176 0.493554 17 6 0 -3.470370 -0.263539 -1.768788 18 6 0 2.651575 -0.990972 1.079624 19 6 0 -5.287141 -0.963900 0.218982 20 6 0 -4.810635 -0.433415 -2.097504 21 6 0 -3.185549 2.525984 1.302943 22 6 0 2.407049 -1.309676 2.386695 23 6 0 -5.697941 -0.780526 -1.092148 24 6 0 3.945297 -0.575426 0.504096 25 6 0 -2.786463 3.642794 -0.416296 26 6 0 5.143791 -0.717368 1.213517 27 6 0 3.978002 -0.023374 -0.781861 28 6 0 6.346649 -0.308199 0.660813 29 6 0 5.176104 0.387212 -1.344900 30 6 0 6.366441 0.247979 -0.623227 31 6 0 7.610790 0.671979 -1.200508 32 1 0 -1.537711 -2.008205 1.047577 33 1 0 -0.294331 1.072317 1.085258 34 1 0 -1.710217 0.424355 1.946362 35 1 0 -0.148928 -2.172585 -1.672745 36 1 0 -1.807667 -2.710416 -1.333194 37 1 0 -0.435146 -3.531224 -0.567375 38 1 0 -0.997092 1.175213 -1.371437 39 1 0 -2.754325 0.001181 -2.537042 40 1 0 -5.985201 -1.234259 1.000763 41 1 0 -5.166143 -0.300263 -3.111878 42 1 0 -3.593498 2.113620 2.214417 43 1 0 3.090657 -1.315286 3.222509 44 1 0 -2.856911 4.391236 -1.192066 45 1 0 5.146234 -1.162933 2.202314 46 1 0 3.049896 0.079725 -1.331652 47 1 0 7.271346 -0.422563 1.214916 48 1 0 5.194715 0.816574 -2.340198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443025 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066723 3.481431 6.087446 2.960044 0.000000 6 N 2.560455 5.323807 8.701386 3.096032 4.796478 7 N 5.960379 4.621183 6.403611 2.830843 1.353013 8 N 7.148891 4.674378 5.975345 4.776655 2.188781 9 N 9.351761 12.796462 15.735669 9.472023 11.021324 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368282 2.390936 3.829436 12 C 3.658200 2.931277 6.372475 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924390 4.149423 6.405585 2.812788 5.018131 15 C 1.746808 4.154140 7.832643 3.017669 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357724 17 C 6.243756 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239714 9.955892 4.363788 5.637283 19 C 6.533473 2.333978 2.342982 4.863179 4.387723 20 C 7.389970 4.108542 2.353320 4.132245 4.599199 21 C 5.931041 3.538598 5.813684 4.191226 1.341681 22 C 1.716823 5.997317 10.136336 5.113719 5.851169 23 C 7.488398 3.588989 1.339461 4.989019 4.894467 24 C 3.983694 7.611404 11.107696 5.144631 6.581709 25 C 7.093361 5.156891 6.301890 4.038380 2.088110 26 C 4.710919 8.714459 12.415246 6.526075 7.761003 27 C 4.967476 8.005174 11.027502 4.824546 6.581328 28 C 6.084588 9.979808 13.511967 7.437806 8.762339 29 C 6.286457 9.364395 12.243237 5.993445 7.732828 30 C 6.762838 10.273241 13.435578 7.210830 8.751234 31 C 8.194578 11.665087 14.695566 8.437726 9.987398 32 H 2.779035 2.381537 6.067895 3.302794 4.077925 33 H 3.339745 3.899865 7.421089 2.562092 2.075130 34 H 3.327042 2.309027 6.395691 3.350386 2.059502 35 H 4.385496 4.992476 6.959885 2.519685 5.193943 36 H 4.792730 3.969999 5.478170 3.099260 5.152523 37 H 3.834291 4.668217 7.096923 3.841209 5.928413 38 H 5.211156 4.581483 6.361581 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866871 40 H 6.940283 2.571228 2.606956 5.834925 5.072629 41 H 8.342752 5.191402 2.596015 4.751949 5.410387 42 H 5.805427 3.106811 5.822008 4.844733 2.128836 43 H 2.454235 6.804456 11.093919 6.153112 6.665273 44 H 8.042145 6.160207 6.756813 4.640646 3.128827 45 H 4.446119 8.707982 12.661337 7.039740 8.055942 46 H 4.891284 7.368322 10.096528 3.867770 5.866017 47 H 6.788082 10.848347 14.510090 8.485793 9.698864 48 H 7.106960 9.826710 12.352717 6.131578 7.994538 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663818 12.730621 0.000000 10 C 3.197273 2.982265 4.422400 10.315727 0.000000 11 C 2.488973 4.473403 5.862000 10.038161 1.558814 12 C 3.532725 2.428374 3.602885 10.317848 1.548875 13 C 4.647931 3.362826 4.199102 11.764850 1.535959 14 C 3.030563 5.405564 6.924610 10.115401 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545180 16 C 5.505951 4.193963 4.366858 12.869794 2.575183 17 C 5.471198 3.661120 4.525559 12.154464 2.547077 18 C 1.378694 6.016324 7.784959 6.865582 4.404421 19 C 6.838837 5.091028 4.839912 14.169357 3.864693 20 C 6.810637 4.649405 4.983355 13.511659 3.841329 21 C 6.033569 2.199837 1.321850 12.262874 3.532249 22 C 2.313115 6.493644 7.967138 7.770314 4.786895 23 C 7.377820 5.257283 5.110506 14.437720 4.329266 24 C 2.456036 6.720769 8.646512 5.390158 5.504961 25 C 6.433109 1.322148 1.354853 11.768133 4.084452 26 C 3.735057 7.952290 9.793087 4.831895 6.808662 27 C 2.834901 6.440430 8.542242 4.834451 5.529395 28 C 4.871593 8.793492 10.714925 3.509022 7.898500 29 C 4.217821 7.448517 9.580807 3.511581 6.821625 30 C 5.066451 8.570400 10.619582 2.595381 7.905912 31 C 6.468037 9.698389 11.763402 1.159612 9.226408 32 H 3.327088 4.964034 5.975628 10.936278 2.141834 33 H 2.941005 2.716485 4.200884 9.325696 2.162367 34 H 3.963707 3.304068 3.917954 10.955834 2.197212 35 H 2.798406 5.327318 7.104893 9.326708 2.824711 36 H 4.063836 5.509700 6.830683 11.074536 2.769643 37 H 3.273949 6.411381 7.882708 10.188211 3.500171 38 H 3.758881 2.000150 4.091339 9.619174 1.934404 39 H 5.238668 3.566872 4.853728 11.448875 2.708103 40 H 7.575188 5.908129 5.357137 15.012312 4.726863 41 H 7.550846 5.240322 5.595401 13.920324 4.710303 42 H 6.355529 3.227542 2.150854 12.858438 3.921037 43 H 3.355244 7.340103 8.712079 7.736558 5.803124 44 H 7.158297 2.101011 2.148986 11.969048 4.924219 45 H 4.091359 8.411438 10.104175 5.634152 7.119308 46 H 2.461068 5.629299 7.798276 5.654204 4.722916 47 H 5.835866 9.773880 11.635169 3.488798 8.888250 48 H 4.850070 7.532943 9.720979 3.493037 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173012 3.085690 1.393390 3.859424 4.490455 17 C 3.557833 3.644796 1.394750 3.618240 4.906227 18 C 3.671335 4.390764 5.883861 4.291000 2.217237 19 C 4.450756 4.387592 2.448620 4.880436 5.828770 20 C 4.735819 4.804303 2.438019 4.683212 6.161377 21 C 4.826920 2.529375 3.452453 6.031743 5.404833 22 C 3.915543 4.534746 6.174736 4.771415 2.436475 23 C 5.073290 5.078185 2.793414 5.202019 6.525056 24 C 4.936922 5.496849 7.012079 5.346374 3.584050 25 C 5.612069 3.472980 4.080616 6.529609 6.168959 26 C 6.158957 6.675962 8.318079 6.586647 4.723080 27 C 5.214415 5.678871 6.994703 5.425117 4.119271 28 C 7.350359 7.785766 9.413002 7.668710 5.971555 29 C 6.575382 6.946457 8.261458 6.692275 5.504191 30 C 7.531143 7.905130 9.390062 7.716538 6.299791 31 C 8.911608 9.227528 10.690914 9.029897 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618881 34 H 2.743002 1.089171 2.866600 4.223856 3.054086 35 H 2.164646 4.179445 3.549311 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720800 3.771886 3.750699 39 H 3.737918 3.885606 2.128408 3.606938 4.928006 40 H 5.167163 5.066203 3.424111 5.667726 6.473078 41 H 5.614696 5.714454 3.422377 5.379475 7.016628 42 H 4.981804 2.865564 3.745362 6.269510 5.555494 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468584 4.456012 4.879427 7.253675 7.021183 45 H 6.341024 6.897342 8.601454 6.865046 4.848797 46 H 4.564510 5.031207 6.130401 4.701224 3.713343 47 H 8.288518 8.712968 10.405918 8.628127 6.867543 48 H 7.040396 7.345929 8.495964 7.042674 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491755 4.159098 6.818422 4.215560 4.791867 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890912 7.762435 1.475678 9.245004 9.135362 25 C 4.666037 4.190036 7.299440 5.280018 4.851722 26 C 9.115341 9.127095 2.510762 10.481136 10.494479 27 C 8.058936 7.517311 2.482092 9.366384 8.896022 28 C 10.301875 10.113299 3.780893 11.660627 11.493867 29 C 9.375989 8.681283 3.761776 10.665399 10.048622 30 C 10.420915 9.916492 4.270238 11.746657 11.294460 31 C 11.767711 11.135091 5.705981 13.078519 12.502731 32 H 2.754504 3.835485 4.311138 3.979368 4.804532 33 H 4.136649 4.474071 3.596604 5.461205 5.726622 34 H 2.925428 4.168174 4.666864 4.207787 5.167321 35 H 4.583816 3.832187 4.100556 5.607208 4.993661 36 H 3.406234 2.990239 5.353786 4.191218 3.845351 37 H 4.579315 4.618846 4.323579 5.545391 5.575179 38 H 3.999828 2.888772 4.900289 5.050718 4.202139 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389161 4.640255 7.065917 4.039965 5.153782 43 H 7.562937 8.310613 2.211318 8.906859 9.566120 44 H 5.551194 4.730315 8.029456 6.047690 5.283381 45 H 9.255996 9.530185 2.741044 10.622077 10.870137 46 H 7.278564 6.543912 2.668203 8.543992 7.914404 47 H 11.243192 11.149540 4.656573 12.609541 12.527830 48 H 9.700015 8.750820 4.629251 10.935666 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793911 8.835905 0.000000 24 C 7.817024 2.539588 9.776609 0.000000 25 C 2.088616 7.704303 5.338468 7.997318 0.000000 26 C 8.938973 3.035940 11.084368 1.399933 9.195446 27 C 7.884295 3.763271 9.710481 1.399827 7.702754 28 C 9.965326 4.416114 12.180644 2.421252 10.009208 29 C 9.027883 4.946908 10.939486 2.420815 8.652375 30 C 10.006996 5.211785 12.117220 2.794780 9.764387 31 C 11.236794 6.623737 13.388197 4.230547 10.841753 32 H 4.831092 4.224016 4.836645 5.693118 5.969597 33 H 3.243405 3.829502 6.113356 4.585548 3.882362 34 H 2.647156 4.489169 5.156182 5.921531 4.135070 35 H 6.336587 4.874082 5.750345 4.904307 6.507986 36 H 6.022264 5.793400 4.349346 6.405498 6.493229 37 H 6.910324 4.662604 5.961437 5.391945 7.551030 38 H 3.710289 5.646805 5.099108 5.568623 3.194229 39 H 4.615850 7.252677 3.371002 7.380104 4.214254 40 H 4.697743 8.506254 2.160709 9.964714 6.002134 41 H 5.603666 9.413101 2.143075 9.806596 5.336360 42 H 1.080393 6.910514 4.872179 8.184717 3.148067 43 H 7.604660 1.079786 9.805187 2.944074 8.506703 44 H 3.132450 8.545011 5.901573 8.591550 1.080254 45 H 9.156178 2.749302 11.340011 2.161333 9.637417 46 H 7.197642 4.021168 8.793295 2.144979 6.899016 47 H 10.865005 5.081478 13.177750 3.404590 10.970301 48 H 9.296418 5.885196 11.079635 3.404221 8.682633 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726482 4.789520 6.796219 6.025006 6.925630 34 H 6.986990 6.324516 8.191603 7.632510 8.477400 35 H 6.201696 4.737545 7.149402 5.917433 7.029271 36 H 7.666860 6.402979 8.731528 7.639928 8.721938 37 H 6.497222 5.641533 7.608487 6.888020 7.781200 38 H 6.926347 5.151288 7.762801 6.223343 7.459303 39 H 8.772870 6.957406 9.651410 8.028819 9.322659 40 H 11.143020 10.193596 12.371243 11.519810 12.545813 41 H 11.188287 9.440395 12.115182 10.514605 11.810777 42 H 9.238858 8.418553 10.348207 9.620558 10.522986 43 H 2.934095 4.300162 4.263566 5.301775 5.288123 44 H 9.792645 8.146968 10.498732 8.976910 10.127210 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238685 3.322202 0.000000 34 H 9.841000 2.599023 1.779351 0.000000 35 H 8.278150 3.058740 4.261116 4.720133 0.000000 36 H 10.008273 2.496808 4.737950 4.537816 1.776506 37 H 9.099717 2.478570 4.893222 4.857086 1.774729 38 H 8.624273 4.034606 2.557305 3.475648 3.466687 39 H 10.472435 4.285706 4.507766 4.622785 3.501480 40 H 13.904326 4.514571 6.141126 4.681948 6.487694 41 H 12.955640 5.777859 6.575293 6.168815 5.545191 42 H 11.801529 4.751549 3.639205 2.544055 6.733991 43 H 6.629020 5.160645 4.661184 5.263392 5.932401 44 H 11.108812 6.907180 4.771608 5.186597 7.116739 45 H 4.584772 6.835424 5.986978 7.042437 6.638842 46 H 4.601056 5.573717 4.243884 5.789890 3.927049 47 H 2.673484 8.952192 7.713038 9.051009 8.152400 48 H 2.675298 8.048723 6.475244 8.136739 6.159146 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114189 4.662195 2.413473 0.000000 40 H 5.007812 6.207915 6.026120 4.947820 0.000000 41 H 4.500213 6.268647 4.752594 2.497633 4.296163 42 H 6.248685 7.041152 4.525514 5.267159 4.289696 43 H 6.833330 5.630710 6.634502 8.310796 9.344192 44 H 7.180132 8.307861 3.719396 4.592610 6.800065 45 H 7.953066 6.665717 7.481917 9.286307 11.196323 46 H 5.601858 5.076277 4.192826 5.928585 9.423358 47 H 9.703382 8.498844 8.809607 10.713115 13.283100 48 H 7.904876 7.330865 6.277387 7.993175 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055531 0.000000 43 H 10.456074 7.579682 0.000000 44 H 5.570314 4.163438 9.350211 0.000000 45 H 11.633141 9.333748 2.299871 10.316053 0.000000 46 H 8.415278 7.800386 4.763203 7.314300 4.292755 47 H 13.169178 11.201610 4.722875 11.469430 2.457479 48 H 10.449411 9.982962 6.317879 8.883980 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410493099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988783591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2382 719. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000183 -0.000001826 -0.000001167 2 9 0.000000116 -0.000001296 -0.000000383 3 9 -0.000000047 0.000000941 -0.000000242 4 8 -0.000000073 0.000000881 0.000000248 5 7 0.000000054 -0.000000431 0.000001533 6 7 0.000000094 -0.000000163 -0.000000828 7 7 -0.000000112 0.000000246 0.000002115 8 7 -0.000000036 -0.000000387 0.000002794 9 7 -0.000000062 0.000001166 0.000000337 10 6 0.000000003 0.000000102 0.000000019 11 6 -0.000000005 -0.000000216 -0.000001069 12 6 0.000000017 -0.000000708 0.000000718 13 6 0.000000014 0.000000287 -0.000000058 14 6 -0.000000041 0.000000612 -0.000001700 15 6 -0.000000032 -0.000000689 -0.000000898 16 6 -0.000000016 -0.000000366 -0.000000348 17 6 -0.000000102 0.000001237 0.000000036 18 6 0.000000110 -0.000000780 -0.000000653 19 6 -0.000000002 -0.000000199 -0.000000384 20 6 -0.000000116 0.000001460 0.000000014 21 6 0.000000109 -0.000001046 0.000002047 22 6 0.000000111 -0.000001685 -0.000001030 23 6 -0.000000053 0.000000730 -0.000000144 24 6 0.000000018 -0.000000360 -0.000000525 25 6 0.000000093 0.000000214 0.000002754 26 6 0.000000031 -0.000000864 -0.000000713 27 6 -0.000000032 0.000000548 -0.000000133 28 6 0.000000040 -0.000000469 -0.000000481 29 6 -0.000000065 0.000000952 0.000000075 30 6 -0.000000018 0.000000437 -0.000000079 31 6 -0.000000104 0.000000859 0.000000173 32 1 0.000000058 -0.000000765 -0.000001260 33 1 0.000000047 -0.000000787 0.000000836 34 1 0.000000112 -0.000001395 0.000000460 35 1 -0.000000074 0.000001168 -0.000001460 36 1 -0.000000062 0.000000922 -0.000001755 37 1 -0.000000018 0.000000376 -0.000002399 38 1 -0.000000073 0.000000947 0.000000960 39 1 -0.000000127 0.000001789 0.000000214 40 1 0.000000066 -0.000000754 -0.000000503 41 1 -0.000000152 0.000002179 0.000000121 42 1 0.000000096 -0.000001583 0.000001762 43 1 0.000000144 -0.000002285 -0.000001045 44 1 -0.000000083 0.000000834 0.000003318 45 1 0.000000120 -0.000001559 -0.000001019 46 1 -0.000000070 0.000000943 -0.000000035 47 1 0.000000063 -0.000000867 -0.000000601 48 1 -0.000000124 0.000001652 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 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= -3.37D-11 DEPred=-8.34D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-9.46800540D-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= 2.86041051D-03 Quartic linear search produced a step of -0.17939. Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 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0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 -0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.186383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716859 2.594897 2 9 0 -3.549015 -0.961883 1.776661 3 9 0 -6.994109 -0.947359 -1.385871 4 8 0 -0.814748 0.224930 -1.275973 5 7 0 -2.101906 2.015405 0.698686 6 7 0 1.550928 -1.060918 0.252292 7 7 0 -1.836204 2.723539 -0.423184 8 7 0 -3.642100 3.569131 0.631602 9 7 0 8.616249 1.014751 -1.665548 10 6 0 -1.510494 -0.227557 -0.142384 11 6 0 -0.881037 -1.589884 0.279221 12 6 0 -1.350832 0.812438 0.994247 13 6 0 -2.997671 -0.432033 -0.467445 14 6 0 -0.814497 -2.562924 -0.902286 15 6 0 0.484313 -1.420831 0.894335 16 6 0 -3.942820 -0.785181 0.493553 17 6 0 -3.470371 -0.263537 -1.768787 18 6 0 2.651576 -0.990969 1.079625 19 6 0 -5.287141 -0.963906 0.218981 20 6 0 -4.810636 -0.433414 -2.097504 21 6 0 -3.185551 2.525988 1.302945 22 6 0 2.407049 -1.309671 2.386696 23 6 0 -5.697941 -0.780530 -1.092149 24 6 0 3.945298 -0.575425 0.504096 25 6 0 -2.786464 3.642796 -0.416295 26 6 0 5.143792 -0.717369 1.213516 27 6 0 3.978004 -0.023373 -0.781861 28 6 0 6.346650 -0.308202 0.660812 29 6 0 5.176106 0.387210 -1.344901 30 6 0 6.366443 0.247975 -0.623228 31 6 0 7.610792 0.671973 -1.200510 32 1 0 -1.537709 -2.008205 1.047577 33 1 0 -0.294335 1.072318 1.085262 34 1 0 -1.710223 0.424355 1.946362 35 1 0 -0.148928 -2.172581 -1.672745 36 1 0 -1.807666 -2.710416 -1.333193 37 1 0 -0.435142 -3.531221 -0.567376 38 1 0 -0.997093 1.175215 -1.371435 39 1 0 -2.754327 0.001187 -2.537041 40 1 0 -5.985200 -1.234269 1.000760 41 1 0 -5.166144 -0.300259 -3.111878 42 1 0 -3.593499 2.113625 2.214419 43 1 0 3.090657 -1.315279 3.222510 44 1 0 -2.856912 4.391238 -1.192066 45 1 0 5.146234 -1.162934 2.202314 46 1 0 3.049897 0.079727 -1.331652 47 1 0 7.271348 -0.422568 1.214915 48 1 0 5.194717 0.816572 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066722 3.481436 6.087446 2.960043 0.000000 6 N 2.560455 5.323808 8.701387 3.096033 4.796481 7 N 5.960376 4.621187 6.403611 2.830842 1.353013 8 N 7.148889 4.674389 5.975353 4.776656 2.188781 9 N 9.351761 12.796465 15.735671 9.472026 11.021332 10 C 3.851075 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123270 6.368282 2.390935 3.829436 12 C 3.658198 2.931279 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149419 6.405584 2.812788 5.018131 15 C 1.746808 4.154139 7.832644 3.017669 4.305175 16 C 5.227565 1.353762 3.587325 3.733146 3.357726 17 C 6.243756 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239714 9.955893 4.363789 5.637286 19 C 6.533472 2.333978 2.342982 4.863180 4.387726 20 C 7.389970 4.108542 2.353320 4.132245 4.599197 21 C 5.931040 3.538609 5.813689 4.191227 1.341681 22 C 1.716823 5.997316 10.136336 5.113718 5.851169 23 C 7.488397 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611406 11.107697 5.144633 6.581713 25 C 7.093359 5.156898 6.301894 4.038380 2.088110 26 C 4.710919 8.714460 12.415246 6.526077 7.761008 27 C 4.967476 8.005176 11.027504 4.824549 6.581333 28 C 6.084588 9.979810 13.511968 7.437808 8.762345 29 C 6.286457 9.364397 12.243239 5.993448 7.732834 30 C 6.762838 10.273244 13.435580 7.210833 8.751240 31 C 8.194578 11.665090 14.695568 8.437729 9.987405 32 H 2.779035 2.381534 6.067896 3.302794 4.077926 33 H 3.339740 3.899865 7.421089 2.562094 2.075130 34 H 3.327043 2.309027 6.395688 3.350386 2.059502 35 H 4.385498 4.992473 6.959883 2.519683 5.193942 36 H 4.792730 3.969995 5.478169 3.099261 5.152524 37 H 3.834294 4.668214 7.096924 3.841209 5.928413 38 H 5.211153 4.581485 6.361582 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324289 3.866867 40 H 6.940282 2.571228 2.606957 5.834925 5.072633 41 H 8.342753 5.191402 2.596015 4.751949 5.410384 42 H 5.805427 3.106824 5.822015 4.844735 2.128836 43 H 2.454235 6.804455 11.093919 6.153111 6.665272 44 H 8.042142 6.160215 6.756818 4.640646 3.128827 45 H 4.446119 8.707983 12.661338 7.039741 8.055946 46 H 4.891284 7.368325 10.096530 3.867773 5.866021 47 H 6.788082 10.848348 14.510091 8.485795 9.698870 48 H 7.106960 9.826713 12.352719 6.131581 7.994544 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967695 2.255850 0.000000 9 N 7.609551 10.663826 12.730627 0.000000 10 C 3.197275 2.982265 4.422402 10.315730 0.000000 11 C 2.488973 4.473402 5.862003 10.038162 1.558814 12 C 3.532729 2.428375 3.602885 10.317855 1.548875 13 C 4.647932 3.362825 4.199108 11.764853 1.535959 14 C 3.030563 5.405563 6.924612 10.115399 2.552607 15 C 1.295926 4.929144 6.480435 8.866422 2.545181 16 C 5.505952 4.193966 4.366867 12.869797 2.575183 17 C 5.471199 3.661116 4.525562 12.154466 2.547077 18 C 1.378694 6.016325 7.784960 6.865581 4.404422 19 C 6.838838 5.091030 4.839922 14.169360 3.864693 20 C 6.810639 4.649402 4.983358 13.511661 3.841329 21 C 6.033572 2.199837 1.321850 12.262881 3.532251 22 C 2.313115 6.493643 7.967137 7.770314 4.786894 23 C 7.377821 5.257283 5.110513 14.437723 4.329266 24 C 2.456036 6.720772 8.646515 5.390158 5.504963 25 C 6.433110 1.322148 1.354853 11.768140 4.084453 26 C 3.735056 7.952294 9.793090 4.831895 6.808664 27 C 2.834902 6.440434 8.542245 4.834451 5.529397 28 C 4.871593 8.793497 10.714929 3.509022 7.898503 29 C 4.217822 7.448522 9.580811 3.511581 6.821628 30 C 5.066451 8.570406 10.619586 2.595381 7.905915 31 C 6.468037 9.698396 11.763407 1.159612 9.226411 32 H 3.327088 4.964034 5.975632 10.936278 2.141834 33 H 2.941009 2.716486 4.200883 9.325705 2.162368 34 H 3.963713 3.304068 3.917954 10.955843 2.197212 35 H 2.798406 5.327315 7.104894 9.326707 2.824710 36 H 4.063836 5.509700 6.830687 11.074535 2.769644 37 H 3.273947 6.411379 7.882711 10.188205 3.500171 38 H 3.758882 2.000149 4.091339 9.619178 1.934404 39 H 5.238670 3.566867 4.853727 11.448877 2.708103 40 H 7.575189 5.908132 5.357149 15.012315 4.726863 41 H 7.550848 5.240318 5.595403 13.920326 4.710303 42 H 6.355533 3.227542 2.150854 12.858445 3.921041 43 H 3.355244 7.340102 8.712077 7.736557 5.803123 44 H 7.158298 2.101011 2.148986 11.969054 4.924220 45 H 4.091359 8.411442 10.104177 5.634152 7.119310 46 H 2.461069 5.629302 7.798278 5.654204 4.722918 47 H 5.835866 9.773886 11.635173 3.488798 8.888252 48 H 4.850070 7.532949 9.720984 3.493037 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859422 4.490454 17 C 3.557834 3.644795 1.394750 3.618241 4.906228 18 C 3.671335 4.390767 5.883861 4.290999 2.217238 19 C 4.450755 4.387592 2.448620 4.880434 5.828770 20 C 4.735820 4.804302 2.438019 4.683213 6.161378 21 C 4.826923 2.529375 3.452457 6.031746 5.404835 22 C 3.915543 4.534747 6.174736 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525057 24 C 4.936922 5.496854 7.012080 5.346373 3.584050 25 C 5.612070 3.472980 4.080619 6.529610 6.168959 26 C 6.158957 6.675966 8.318081 6.586646 4.723079 27 C 5.214415 5.678876 6.994705 5.425116 4.119271 28 C 7.350359 7.785772 9.413003 7.668708 5.971555 29 C 6.575383 6.946464 8.261460 6.692274 5.504191 30 C 7.531143 7.905136 9.390065 7.716536 6.299791 31 C 8.911608 9.227535 10.690917 9.029894 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175632 2.618881 34 H 2.743003 1.089171 2.866598 4.223856 3.054090 35 H 2.164646 4.179445 3.549309 1.090393 2.748822 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419337 2.720801 3.771886 3.750698 39 H 3.737920 3.885604 2.128408 3.606941 4.928008 40 H 5.167162 5.066204 3.424111 5.667723 6.473077 41 H 5.614697 5.714452 3.422377 5.379477 7.016629 42 H 4.981808 2.865564 3.745367 6.269514 5.555497 43 H 4.951031 5.405475 7.173815 5.815565 3.496365 44 H 6.468585 4.456013 4.879429 7.253675 7.021182 45 H 6.341023 6.897347 8.601455 6.865044 4.848797 46 H 4.564511 5.031212 6.130403 4.701224 3.713343 47 H 8.288518 8.712974 10.405920 8.628125 6.867542 48 H 7.040396 7.345935 8.495966 7.042673 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491763 4.159100 6.818424 4.215568 4.791869 22 C 6.646797 7.273686 1.367406 8.001194 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762436 1.475678 9.245005 9.135363 25 C 4.666043 4.190036 7.299441 5.280025 4.851723 26 C 9.115342 9.127097 2.510762 10.481137 10.494480 27 C 8.058937 7.517313 2.482092 9.366386 8.896023 28 C 10.301877 10.113301 3.780892 11.660628 11.493868 29 C 9.375992 8.681286 3.761776 10.665401 10.048624 30 C 10.420917 9.916494 4.270238 11.746659 11.294462 31 C 11.767714 11.135093 5.705981 13.078521 12.502734 32 H 2.754503 3.835486 4.311137 3.979368 4.804534 33 H 4.136649 4.474071 3.596607 5.461205 5.726622 34 H 2.925426 4.168171 4.666870 4.207785 5.167318 35 H 4.583813 3.832186 4.100557 5.607205 4.993660 36 H 3.406231 2.990242 5.353786 4.191215 3.845353 37 H 4.579313 4.618848 4.323577 5.545390 5.575181 38 H 3.999830 2.888772 4.900289 5.050720 4.202139 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398482 1.083084 42 H 3.389171 4.640257 7.065920 4.039974 5.153785 43 H 7.562936 8.310614 2.211318 8.906859 9.566120 44 H 5.551200 4.730315 8.029456 6.047697 5.283382 45 H 9.255996 9.530186 2.741044 10.622078 10.870138 46 H 7.278566 6.543915 2.668203 8.543994 7.914406 47 H 11.243193 11.149542 4.656573 12.609542 12.527831 48 H 9.700017 8.750823 4.629251 10.935668 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793916 8.835905 0.000000 24 C 7.817028 2.539588 9.776611 0.000000 25 C 2.088616 7.704302 5.338472 7.997320 0.000000 26 C 8.938977 3.035940 11.084369 1.399933 9.195449 27 C 7.884299 3.763271 9.710482 1.399827 7.702757 28 C 9.965331 4.416114 12.180646 2.421252 10.009212 29 C 9.027888 4.946907 10.939488 2.420815 8.652380 30 C 10.007001 5.211785 12.117222 2.794780 9.764392 31 C 11.236800 6.623737 13.388199 4.230547 10.841758 32 H 4.831096 4.224016 4.836646 5.693118 5.969599 33 H 3.243404 3.829501 6.113356 4.585553 3.882362 34 H 2.647156 4.489173 5.156179 5.921538 4.135070 35 H 6.336588 4.874084 5.750343 4.904307 6.507985 36 H 6.022268 5.793400 4.349345 6.405498 6.493231 37 H 6.910328 4.662604 5.961438 5.391941 7.551031 38 H 3.710289 5.646803 5.099109 5.568625 3.194229 39 H 4.615849 7.252677 3.371002 7.380106 4.214251 40 H 4.697753 8.506254 2.160709 9.964715 6.002142 41 H 5.603667 9.413101 2.143075 9.806597 5.336359 42 H 1.080393 6.910514 4.872186 8.184721 3.148067 43 H 7.604659 1.079786 9.805187 2.944074 8.506701 44 H 3.132450 8.545009 5.901577 8.591552 1.080254 45 H 9.156181 2.749302 11.340011 2.161333 9.637420 46 H 7.197646 4.021168 8.793297 2.144979 6.899019 47 H 10.865010 5.081478 13.177751 3.404590 10.970306 48 H 9.296423 5.885196 11.079637 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726487 4.789527 6.796225 6.025014 6.925637 34 H 6.986997 6.324523 8.191611 7.632518 8.477408 35 H 6.201696 4.737545 7.149401 5.917432 7.029270 36 H 7.666859 6.402979 8.731526 7.639928 8.721937 37 H 6.497218 5.641529 7.608482 6.888015 7.781195 38 H 6.926349 5.151291 7.762803 6.223347 7.459306 39 H 8.772871 6.957408 9.651412 8.028822 9.322662 40 H 11.143021 10.193598 12.371244 11.519812 12.545815 41 H 11.188288 9.440396 12.115184 10.514607 11.810779 42 H 9.238863 8.418557 10.348212 9.620563 10.522991 43 H 2.934096 4.300162 4.263566 5.301774 5.288123 44 H 9.792648 8.146971 10.498735 8.976913 10.127215 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238693 3.322201 0.000000 34 H 9.841009 2.599023 1.779351 0.000000 35 H 8.278149 3.058740 4.261117 4.720133 0.000000 36 H 10.008272 2.496807 4.737950 4.537815 1.776506 37 H 9.099711 2.478570 4.893221 4.857087 1.774729 38 H 8.624277 4.034606 2.557307 3.475647 3.466685 39 H 10.472438 4.285708 4.507766 4.622783 3.501481 40 H 13.904328 4.514570 6.141126 4.681946 6.487691 41 H 12.955642 5.777861 6.575293 6.168812 5.545191 42 H 11.801535 4.751554 3.639203 2.544054 6.733994 43 H 6.629020 5.160645 4.661182 5.263396 5.932403 44 H 11.108818 6.907182 4.771609 5.186596 7.116737 45 H 4.584772 6.835423 5.986982 7.042444 6.638842 46 H 4.601056 5.573718 4.243890 5.789896 3.927050 47 H 2.673484 8.952191 7.713044 9.051017 8.152399 48 H 2.675298 8.048724 6.475252 8.136746 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807581 0.000000 39 H 3.114194 4.662199 2.413472 0.000000 40 H 5.007808 6.207913 6.026121 4.947820 0.000000 41 H 4.500217 6.268651 4.752594 2.497633 4.296163 42 H 6.248689 7.041157 4.525515 5.267159 4.289707 43 H 6.833330 5.630710 6.634500 8.310797 9.344191 44 H 7.180134 8.307862 3.719396 4.592607 6.800074 45 H 7.953065 6.665713 7.481918 9.286308 11.196323 46 H 5.601859 5.076274 4.192828 5.928587 9.423360 47 H 9.703380 8.498839 8.809610 10.713117 13.283101 48 H 7.904876 7.330860 6.277391 7.993178 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456075 7.579681 0.000000 44 H 5.570313 4.163439 9.350208 0.000000 45 H 11.633142 9.333752 2.299872 10.316055 0.000000 46 H 8.415280 7.800390 4.763203 7.314302 4.292755 47 H 13.169179 11.201615 4.722875 11.469434 2.457479 48 H 10.449413 9.982967 6.317879 8.883984 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407322613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985613300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3338 2934. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000211 -0.000001873 -0.000001189 2 9 0.000000107 -0.000001261 -0.000000382 3 9 -0.000000028 0.000000957 -0.000000231 4 8 -0.000000047 0.000000923 0.000000288 5 7 0.000000167 -0.000000341 0.000001505 6 7 0.000000107 -0.000000084 -0.000000853 7 7 -0.000000072 0.000000313 0.000002271 8 7 -0.000000193 -0.000000417 0.000002796 9 7 -0.000000054 0.000001241 0.000000338 10 6 -0.000000034 0.000000090 0.000000010 11 6 -0.000000020 -0.000000214 -0.000001056 12 6 -0.000000023 -0.000000676 0.000000706 13 6 -0.000000000 0.000000297 -0.000000076 14 6 -0.000000038 0.000000583 -0.000001713 15 6 -0.000000072 -0.000000687 -0.000000856 16 6 -0.000000065 -0.000000354 -0.000000351 17 6 -0.000000095 0.000001177 0.000000038 18 6 0.000000098 -0.000000783 -0.000000616 19 6 0.000000042 -0.000000139 -0.000000337 20 6 -0.000000123 0.000001419 0.000000028 21 6 0.000000113 -0.000001145 0.000002034 22 6 0.000000108 -0.000001728 -0.000001033 23 6 -0.000000074 0.000000744 -0.000000191 24 6 0.000000022 -0.000000382 -0.000000535 25 6 0.000000180 0.000000123 0.000002657 26 6 0.000000064 -0.000000850 -0.000000684 27 6 -0.000000021 0.000000527 -0.000000182 28 6 0.000000035 -0.000000446 -0.000000498 29 6 -0.000000019 0.000000951 0.000000101 30 6 0.000000028 0.000000472 -0.000000117 31 6 -0.000000201 0.000000774 0.000000221 32 1 0.000000058 -0.000000750 -0.000001260 33 1 0.000000042 -0.000000792 0.000000803 34 1 0.000000146 -0.000001408 0.000000470 35 1 -0.000000057 0.000001164 -0.000001459 36 1 -0.000000055 0.000000935 -0.000001756 37 1 -0.000000031 0.000000377 -0.000002392 38 1 -0.000000083 0.000000941 0.000000945 39 1 -0.000000121 0.000001739 0.000000207 40 1 0.000000055 -0.000000713 -0.000000500 41 1 -0.000000151 0.000002148 0.000000112 42 1 0.000000088 -0.000001576 0.000001764 43 1 0.000000143 -0.000002294 -0.000001062 44 1 -0.000000098 0.000000848 0.000003310 45 1 0.000000113 -0.000001556 -0.000001029 46 1 -0.000000073 0.000000926 -0.000000036 47 1 0.000000051 -0.000000848 -0.000000597 48 1 -0.000000130 0.000001648 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000000916 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 0.000000045 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.18D-11 DEPred=-1.19D-12 R=-9.97D+00 Trust test=-9.97D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.70287980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14086 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 -0.00001 -0.00001 -2.83086 D6 -0.74549 0.00000 0.00000 -0.00001 -0.00001 -0.74550 D7 1.36991 -0.00000 0.00000 -0.00001 -0.00001 1.36991 D8 3.03581 -0.00000 0.00000 -0.00001 -0.00001 3.03580 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00001 -0.00001 -1.03238 D11 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D85 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93237 -0.00000 0.00000 -0.00001 -0.00001 -2.93238 D90 0.21104 -0.00000 0.00000 -0.00001 -0.00001 0.21103 D91 0.22475 -0.00000 0.00000 -0.00001 -0.00001 0.22473 D92 -2.91503 0.00000 0.00000 -0.00001 -0.00001 -2.91504 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.741672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716890 2.594892 2 9 0 -3.549015 -0.961838 1.776671 3 9 0 -6.994111 -0.947330 -1.385859 4 8 0 -0.814743 0.224921 -1.275978 5 7 0 -2.101890 2.015403 0.698685 6 7 0 1.550925 -1.060925 0.252292 7 7 0 -1.836189 2.723539 -0.423184 8 7 0 -3.642104 3.569109 0.631589 9 7 0 8.616233 1.014796 -1.665535 10 6 0 -1.510489 -0.227561 -0.142386 11 6 0 -0.881040 -1.589890 0.279220 12 6 0 -1.350815 0.812436 0.994242 13 6 0 -2.997668 -0.432028 -0.467443 14 6 0 -0.814504 -2.562934 -0.902286 15 6 0 0.484311 -1.420845 0.894334 16 6 0 -3.942819 -0.785152 0.493560 17 6 0 -3.470366 -0.263549 -1.768788 18 6 0 2.651575 -0.990984 1.079623 19 6 0 -5.287142 -0.963868 0.218991 20 6 0 -4.810633 -0.433418 -2.097502 21 6 0 -3.185546 2.525970 1.302935 22 6 0 2.407051 -1.309701 2.386691 23 6 0 -5.697941 -0.780509 -1.092141 24 6 0 3.945294 -0.575430 0.504096 25 6 0 -2.786462 3.642784 -0.416301 26 6 0 5.143789 -0.717367 1.213517 27 6 0 3.977997 -0.023374 -0.781859 28 6 0 6.346644 -0.308189 0.660816 29 6 0 5.176097 0.387221 -1.344896 30 6 0 6.366434 0.247993 -0.623223 31 6 0 7.610780 0.672005 -1.200501 32 1 0 -1.537715 -2.008206 1.047577 33 1 0 -0.294317 1.072314 1.085245 34 1 0 -1.710197 0.424355 1.946361 35 1 0 -0.148929 -2.172597 -1.672743 36 1 0 -1.807672 -2.710417 -1.333196 37 1 0 -0.435158 -3.531233 -0.567373 38 1 0 -0.997088 1.175205 -1.371444 39 1 0 -2.754319 0.001157 -2.537045 40 1 0 -5.985204 -1.234211 1.000775 41 1 0 -5.166140 -0.300277 -3.111878 42 1 0 -3.593496 2.113603 2.214406 43 1 0 3.090661 -1.315319 3.222504 44 1 0 -2.856913 4.391226 -1.192072 45 1 0 5.146234 -1.162935 2.202313 46 1 0 3.049891 0.079720 -1.331651 47 1 0 7.271342 -0.422549 1.214919 48 1 0 5.194705 0.816586 -2.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443036 0.000000 3 F 8.743276 4.676589 0.000000 4 O 4.605407 4.266533 6.290535 0.000000 5 N 5.066734 3.481407 6.087441 2.960045 0.000000 6 N 2.560455 5.323809 8.701384 3.096030 4.796470 7 N 5.960392 4.621163 6.403607 2.830849 1.353013 8 N 7.148902 4.674330 5.975305 4.776649 2.188782 9 N 9.351760 12.796451 15.735660 9.472010 11.021294 10 C 3.851082 2.894397 5.668721 1.404932 2.467396 11 C 2.836571 3.123284 6.368282 2.390936 3.829434 12 C 3.658210 2.931268 6.372476 2.405504 1.448653 13 C 5.009065 2.370808 4.132866 2.418774 2.855204 14 C 3.924385 4.149442 6.405588 2.812788 5.018131 15 C 1.746808 4.154146 7.832643 3.017672 4.305173 16 C 5.227572 1.353762 3.587325 3.733145 3.357709 17 C 6.243756 3.614426 3.609843 2.744776 3.626951 18 C 2.535818 6.239715 9.955890 4.363788 5.637278 19 C 6.533478 2.333978 2.342981 4.863178 4.387709 20 C 7.389969 4.108542 2.353320 4.132244 4.599204 21 C 5.931049 3.538551 5.813656 4.191221 1.341681 22 C 1.716823 5.997321 10.136335 5.113724 5.851173 23 C 7.488399 3.588989 1.339461 4.989018 4.894463 24 C 3.983694 7.611402 11.107692 5.144627 6.581696 25 C 7.093374 5.156856 6.301865 4.038379 2.088110 26 C 4.710919 8.714457 12.415242 6.526071 7.760989 27 C 4.967476 8.005168 11.027496 4.824538 6.581311 28 C 6.084588 9.979803 13.511962 7.437799 8.762319 29 C 6.286457 9.364386 12.243229 5.993435 7.732806 30 C 6.762838 10.273233 13.435571 7.210821 8.751211 31 C 8.194578 11.665077 14.695558 8.437714 9.987371 32 H 2.779035 2.381553 6.067893 3.302795 4.077922 33 H 3.339764 3.899860 7.421089 2.562089 2.075130 34 H 3.327045 2.309022 6.395698 3.350385 2.059502 35 H 4.385490 4.992493 6.959892 2.519687 5.193946 36 H 4.792727 3.970022 5.478174 3.099257 5.152522 37 H 3.834283 4.668237 7.096924 3.841211 5.928412 38 H 5.211167 4.581475 6.361576 0.972319 2.492379 39 H 6.448610 4.490774 4.494518 2.324288 3.866886 40 H 6.940290 2.571228 2.606956 5.834924 5.072611 41 H 8.342750 5.191403 2.596015 4.751948 5.410397 42 H 5.805433 3.106755 5.821976 4.844726 2.128836 43 H 2.454235 6.804461 11.093919 6.153118 6.665279 44 H 8.042159 6.160174 6.756785 4.640646 3.128827 45 H 4.446120 8.707983 12.661336 7.039738 8.055931 46 H 4.891283 7.368315 10.096521 3.867761 5.866001 47 H 6.788083 10.848342 14.510086 8.485786 9.698844 48 H 7.106960 9.826699 12.352708 6.131565 7.994513 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967685 2.255851 0.000000 9 N 7.609551 10.663788 12.730598 0.000000 10 C 3.197268 2.982268 4.422389 10.315713 0.000000 11 C 2.488972 4.473406 5.861989 10.038160 1.558813 12 C 3.532714 2.428374 3.602883 10.317820 1.548875 13 C 4.647928 3.362825 4.199079 11.764838 1.535959 14 C 3.030567 5.405569 6.924597 10.115409 2.552608 15 C 1.295926 4.929148 6.480431 8.866422 2.545180 16 C 5.505951 4.193951 4.366815 12.869783 2.575183 17 C 5.471192 3.661131 4.525547 12.154453 2.547077 18 C 1.378694 6.016323 7.784958 6.865581 4.404418 19 C 6.838837 5.091015 4.839862 14.169347 3.864693 20 C 6.810633 4.649413 4.983334 13.511649 3.841329 21 C 6.033559 2.199837 1.321850 12.262849 3.532238 22 C 2.313114 6.493652 7.967148 7.770313 4.786897 23 C 7.377818 5.257279 5.110468 14.437711 4.329265 24 C 2.456036 6.720759 8.646507 5.390157 5.504954 25 C 6.433104 1.322148 1.354853 11.768108 4.084447 26 C 3.735057 7.952278 9.793081 4.831895 6.808656 27 C 2.834900 6.440415 8.542232 4.834451 5.529385 28 C 4.871593 8.793474 10.714914 3.509022 7.898492 29 C 4.217820 7.448496 9.580792 3.511581 6.821614 30 C 5.066450 8.570378 10.619567 2.595380 7.905901 31 C 6.468036 9.698363 11.763382 1.159612 9.226395 32 H 3.327088 4.964035 5.975613 10.936278 2.141834 33 H 2.940993 2.716482 4.200889 9.325664 2.162367 34 H 3.963691 3.304068 3.917954 10.955801 2.197212 35 H 2.798407 5.327325 7.104886 9.326714 2.824713 36 H 4.063838 5.509703 6.830664 11.074542 2.769643 37 H 3.273958 6.411385 7.882694 10.188231 3.500171 38 H 3.758879 2.000157 4.091336 9.619156 1.934403 39 H 5.238659 3.566895 4.853730 11.448863 2.708102 40 H 7.575190 5.908111 5.357079 15.012303 4.726864 41 H 7.550841 5.240335 5.595389 13.920314 4.710303 42 H 6.355517 3.227543 2.150854 12.858414 3.921025 43 H 3.355243 7.340113 8.712095 7.736557 5.803127 44 H 7.158295 2.101010 2.148986 11.969024 4.924215 45 H 4.091360 8.411430 10.104172 5.634152 7.119305 46 H 2.461066 5.629287 7.798265 5.654203 4.722905 47 H 5.835867 9.773862 11.635159 3.488798 8.888242 48 H 4.850068 7.532919 9.720961 3.493037 7.133038 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173017 3.085686 1.393390 3.859437 4.490458 17 C 3.557827 3.644802 1.394750 3.618232 4.906224 18 C 3.671335 4.390756 5.883858 4.291001 2.217237 19 C 4.450760 4.387590 2.448620 4.880447 5.828773 20 C 4.735814 4.804308 2.438019 4.683206 6.161374 21 C 4.826909 2.529374 3.452432 6.031732 5.404828 22 C 3.915544 4.534748 6.174737 4.771413 2.436475 23 C 5.073289 5.078186 2.793414 5.202023 6.525056 24 C 4.936922 5.496834 7.012074 5.346378 3.584050 25 C 5.612064 3.472979 4.080602 6.529604 6.168959 26 C 6.158958 6.675946 8.318074 6.586652 4.723080 27 C 5.214413 5.678851 6.994695 5.425120 4.119270 28 C 7.350360 7.785746 9.412995 7.668716 5.971556 29 C 6.575381 6.946435 8.261448 6.692280 5.504190 30 C 7.531142 7.905107 9.390053 7.716544 6.299791 31 C 8.911607 9.227502 10.690904 9.029904 7.717182 32 H 1.093884 2.827331 2.628895 2.152376 2.111177 33 H 2.842755 1.091791 3.461502 4.175632 2.618884 34 H 2.743000 1.089171 2.866604 4.223855 3.054078 35 H 2.164646 4.179445 3.549316 1.090393 2.748819 36 H 2.171201 4.246903 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222408 2.419338 2.720797 3.771886 3.750702 39 H 3.737908 3.885613 2.128408 3.606921 4.928000 40 H 5.167170 5.066199 3.424111 5.667741 6.473082 41 H 5.614689 5.714461 3.422377 5.379465 7.016624 42 H 4.981790 2.865564 3.745339 6.269494 5.555486 43 H 4.951032 5.405478 7.173818 5.815561 3.496365 44 H 6.468580 4.456012 4.879414 7.253672 7.021185 45 H 6.341026 6.897330 8.601451 6.865051 4.848799 46 H 4.564507 5.031189 6.130392 4.701225 3.713341 47 H 8.288519 8.712949 10.405912 8.628135 6.867543 48 H 7.040393 7.345904 8.495952 7.042679 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791227 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129547 2.423753 0.000000 21 C 3.491716 4.159089 6.818418 4.215520 4.791853 22 C 6.646800 7.273684 1.367406 8.001196 8.542296 23 C 2.365359 2.384782 8.629905 1.386162 1.385113 24 C 7.890908 7.762428 1.475678 9.245001 9.135356 25 C 4.666008 4.190034 7.299441 5.279985 4.851714 26 C 9.115338 9.127090 2.510762 10.481134 10.494474 27 C 8.058929 7.517302 2.482092 9.366378 8.896014 28 C 10.301870 10.113291 3.780892 11.660622 11.493860 29 C 9.375981 8.681274 3.761776 10.665391 10.048614 30 C 10.420907 9.916483 4.270238 11.746649 11.294452 31 C 11.767702 11.135080 5.705980 13.078510 12.502722 32 H 2.754510 3.835477 4.311138 3.979372 4.804526 33 H 4.136647 4.474073 3.596597 5.461203 5.726624 34 H 2.925430 4.168182 4.666848 4.207791 5.167330 35 H 4.583828 3.832184 4.100554 5.607220 4.993661 36 H 3.406250 2.990227 5.353786 4.191233 3.845343 37 H 4.579326 4.618836 4.323584 5.545401 5.575171 38 H 3.999822 2.888772 4.900290 5.050711 4.202137 39 H 3.348938 1.083057 6.579386 3.865515 2.147203 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838073 2.163536 8.897327 3.398483 1.083084 42 H 3.389118 4.640242 7.065911 4.039919 5.153764 43 H 7.562939 8.310613 2.211318 8.906862 9.566120 44 H 5.551166 4.730313 8.029459 6.047657 5.283373 45 H 9.255995 9.530181 2.741045 10.622077 10.870133 46 H 7.278557 6.543904 2.668203 8.543985 7.914396 47 H 11.243187 11.149533 4.656573 12.609537 12.527824 48 H 9.700004 8.750809 4.629251 10.935656 10.086040 21 22 23 24 25 21 C 0.000000 22 C 6.867609 0.000000 23 C 4.793883 8.835905 0.000000 24 C 7.817015 2.539588 9.776605 0.000000 25 C 2.088615 7.704314 5.338444 7.997312 0.000000 26 C 8.938963 3.035940 11.084365 1.399933 9.195439 27 C 7.884281 3.763272 9.710474 1.399827 7.702743 28 C 9.965311 4.416114 12.180639 2.421252 10.009195 29 C 9.027865 4.946908 10.939478 2.420815 8.652359 30 C 10.006977 5.211785 12.117213 2.794780 9.764370 31 C 11.236772 6.623737 13.388188 4.230547 10.841731 32 H 4.831078 4.224016 4.836643 5.693119 5.969590 33 H 3.243411 3.829510 6.113356 4.585531 3.882363 34 H 2.647156 4.489162 5.156189 5.921510 4.135069 35 H 6.336580 4.874077 5.750352 4.904307 6.507986 36 H 6.022249 5.793398 4.349350 6.405500 6.493219 37 H 6.910311 4.662602 5.961438 5.391955 7.551025 38 H 3.710286 5.646813 5.099102 5.568619 3.194230 39 H 4.615852 7.252673 3.371003 7.380096 4.214266 40 H 4.697696 8.506257 2.160709 9.964712 6.002094 41 H 5.603660 9.413099 2.143075 9.806590 5.336360 42 H 1.080393 6.910518 4.872147 8.184707 3.148066 43 H 7.604671 1.079786 9.805187 2.944075 8.506718 44 H 3.132449 8.545024 5.901548 8.591547 1.080254 45 H 9.156171 2.749301 11.340009 2.161333 9.637413 46 H 7.197629 4.021169 8.793288 2.144979 6.899007 47 H 10.864991 5.081477 13.177745 3.404590 10.970288 48 H 9.296397 5.885197 11.079625 3.404221 8.682614 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435768 32 H 6.807077 6.140804 8.074822 7.519127 8.387942 33 H 5.726465 4.789497 6.796197 6.024978 6.925602 34 H 6.986968 6.324492 8.191577 7.632483 8.477372 35 H 6.201697 4.737547 7.149404 5.917436 7.029275 36 H 7.666864 6.402979 8.731533 7.639930 8.721942 37 H 6.497235 5.641544 7.608503 6.888034 7.781217 38 H 6.926343 5.151279 7.762792 6.223330 7.459291 39 H 8.772862 6.957396 9.651401 8.028809 9.322649 40 H 11.143019 10.193591 12.371240 11.519803 12.545807 41 H 11.188281 9.440387 12.115176 10.514597 11.810770 42 H 9.238848 8.418538 10.348193 9.620540 10.522968 43 H 2.934094 4.300164 4.263565 5.301776 5.288124 44 H 9.792641 8.146961 10.498722 8.976896 10.127196 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238655 3.322208 0.000000 34 H 9.840969 2.599023 1.779351 0.000000 35 H 8.278155 3.058740 4.261113 4.720131 0.000000 36 H 10.008278 2.496810 4.737949 4.537818 1.776506 37 H 9.099735 2.478569 4.893223 4.857084 1.774729 38 H 8.624258 4.034606 2.557303 3.475648 3.466689 39 H 10.472424 4.285695 4.507769 4.622793 3.501469 40 H 13.904318 4.514579 6.141123 4.681950 6.487710 41 H 12.955631 5.777851 6.575296 6.168826 5.545187 42 H 11.801508 4.751530 3.639213 2.544056 6.733980 43 H 6.629019 5.160645 4.661195 5.263387 5.932395 44 H 11.108792 6.907174 4.771609 5.186596 7.116741 45 H 4.584772 6.835427 5.986967 7.042418 6.638842 46 H 4.601055 5.573714 4.243860 5.789868 3.927050 47 H 2.673484 8.952195 7.713016 9.050984 8.152403 48 H 2.675298 8.048721 6.475213 8.136711 6.159150 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969455 4.807583 0.000000 39 H 3.114166 4.662177 2.413478 0.000000 40 H 5.007832 6.207931 6.026111 4.947820 0.000000 41 H 4.500199 6.268634 4.752594 2.497634 4.296163 42 H 6.248665 7.041134 4.525511 5.267157 4.289641 43 H 6.833328 5.630706 6.634513 8.310795 9.344195 44 H 7.180123 8.307858 3.719397 4.592624 6.800024 45 H 7.953071 6.665729 7.481914 9.286300 11.196325 46 H 5.601856 5.076286 4.192816 5.928575 9.423352 47 H 9.703388 8.498861 8.809598 10.713106 13.283097 48 H 7.904877 7.330879 6.277371 7.993164 11.847287 41 42 43 44 45 41 H 0.000000 42 H 6.055520 0.000000 43 H 10.456073 7.579691 0.000000 44 H 5.570314 4.163438 9.350228 0.000000 45 H 11.633136 9.333741 2.299867 10.316051 0.000000 46 H 8.415270 7.800371 4.763205 7.314294 4.292755 47 H 13.169172 11.201596 4.722873 11.469419 2.457479 48 H 10.449402 9.982941 6.317881 8.883963 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6423564570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6001854206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2608 2154. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000169 -0.000001911 -0.000001081 2 9 0.000000133 -0.000001336 -0.000000409 3 9 -0.000000181 0.000000937 -0.000000302 4 8 -0.000000134 0.000000903 0.000000291 5 7 -0.000000178 -0.000000507 0.000001770 6 7 -0.000000310 -0.000000217 -0.000000656 7 7 -0.000000082 0.000000122 0.000001896 8 7 0.000000216 -0.000000583 0.000002698 9 7 -0.000000101 0.000001098 0.000000344 10 6 0.000000044 0.000000045 -0.000000142 11 6 0.000000130 -0.000000290 -0.000001018 12 6 0.000000102 -0.000000868 0.000000782 13 6 -0.000000079 0.000000228 0.000000168 14 6 -0.000000073 0.000000783 -0.000001525 15 6 0.000000184 -0.000000561 -0.000001242 16 6 0.000000293 -0.000000365 -0.000000530 17 6 -0.000000091 0.000001244 0.000000056 18 6 0.000000244 -0.000000854 -0.000000854 19 6 -0.000000178 -0.000000249 -0.000000391 20 6 0.000000025 0.000001529 -0.000000082 21 6 0.000000029 -0.000000715 0.000002082 22 6 0.000000011 -0.000001566 -0.000001007 23 6 -0.000000030 0.000000684 -0.000000028 24 6 -0.000000016 -0.000000362 -0.000000592 25 6 -0.000000082 0.000000576 0.000002843 26 6 -0.000000064 -0.000000866 -0.000000722 27 6 -0.000000061 0.000000495 0.000000058 28 6 0.000000167 -0.000000402 -0.000000592 29 6 -0.000000123 0.000001008 -0.000000040 30 6 -0.000000138 0.000000288 0.000000121 31 6 0.000000162 0.000001024 0.000000071 32 1 0.000000002 -0.000000743 -0.000001294 33 1 0.000000046 -0.000000732 0.000000832 34 1 0.000000122 -0.000001339 0.000000466 35 1 -0.000000105 0.000001148 -0.000001452 36 1 -0.000000095 0.000000906 -0.000001779 37 1 0.000000005 0.000000368 -0.000002420 38 1 0.000000018 0.000000927 0.000000929 39 1 -0.000000201 0.000001795 0.000000198 40 1 0.000000071 -0.000000764 -0.000000492 41 1 -0.000000156 0.000002187 0.000000140 42 1 0.000000167 -0.000001685 0.000001708 43 1 0.000000198 -0.000002292 -0.000000918 44 1 -0.000000065 0.000000763 0.000003328 45 1 0.000000130 -0.000001557 -0.000000982 46 1 -0.000000078 0.000000946 -0.000000035 47 1 0.000000053 -0.000000870 -0.000000612 48 1 -0.000000099 0.000001629 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000000922 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 0.000000071 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= 1.82D-11 DEPred=-1.74D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.67906058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86040971D-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 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.224893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716864 2.594896 2 9 0 -3.549013 -0.961888 1.776660 3 9 0 -6.994110 -0.947363 -1.385868 4 8 0 -0.814749 0.224929 -1.275975 5 7 0 -2.101903 2.015407 0.698684 6 7 0 1.550927 -1.060917 0.252292 7 7 0 -1.836200 2.723538 -0.423188 8 7 0 -3.642093 3.569137 0.631600 9 7 0 8.616248 1.014754 -1.665546 10 6 0 -1.510495 -0.227558 -0.142385 11 6 0 -0.881038 -1.589884 0.279220 12 6 0 -1.350831 0.812438 0.994245 13 6 0 -2.997672 -0.432033 -0.467444 14 6 0 -0.814499 -2.562925 -0.902286 15 6 0 0.484312 -1.420832 0.894334 16 6 0 -3.942819 -0.785185 0.493553 17 6 0 -3.470374 -0.263536 -1.768786 18 6 0 2.651575 -0.990970 1.079625 19 6 0 -5.287140 -0.963911 0.218982 20 6 0 -4.810638 -0.433414 -2.097501 21 6 0 -3.185545 2.525992 1.302943 22 6 0 2.407048 -1.309674 2.386695 23 6 0 -5.697942 -0.780533 -1.092146 24 6 0 3.945297 -0.575425 0.504097 25 6 0 -2.786458 3.642798 -0.416298 26 6 0 5.143791 -0.717368 1.213517 27 6 0 3.978003 -0.023371 -0.781859 28 6 0 6.346649 -0.308200 0.660814 29 6 0 5.176105 0.387213 -1.344899 30 6 0 6.366442 0.247978 -0.623227 31 6 0 7.610791 0.671976 -1.200508 32 1 0 -1.537711 -2.008204 1.047577 33 1 0 -0.294333 1.072318 1.085259 34 1 0 -1.710221 0.424357 1.946361 35 1 0 -0.148931 -2.172583 -1.672746 36 1 0 -1.807668 -2.710417 -1.333193 37 1 0 -0.435144 -3.531222 -0.567376 38 1 0 -0.997092 1.175213 -1.371438 39 1 0 -2.754331 0.001190 -2.537040 40 1 0 -5.985198 -1.234276 1.000762 41 1 0 -5.166148 -0.300257 -3.111875 42 1 0 -3.593493 2.113630 2.214418 43 1 0 3.090656 -1.315285 3.222510 44 1 0 -2.856904 4.391240 -1.192069 45 1 0 5.146233 -1.162934 2.202314 46 1 0 3.049896 0.079729 -1.331651 47 1 0 7.271346 -0.422567 1.214916 48 1 0 5.194716 0.816575 -2.340197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443020 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605400 4.266534 6.290537 0.000000 5 N 5.066725 3.481443 6.087450 2.960043 0.000000 6 N 2.560455 5.323804 8.701386 3.096033 4.796477 7 N 5.960379 4.621193 6.403616 2.830840 1.353013 8 N 7.148892 4.674400 5.975363 4.776656 2.188781 9 N 9.351761 12.796463 15.735673 9.472026 11.021327 10 C 3.851077 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123266 6.368281 2.390936 3.829436 12 C 3.658201 2.931281 6.372476 2.405504 1.448654 13 C 5.009061 2.370808 4.132867 2.418775 2.855209 14 C 3.924390 4.149414 6.405582 2.812787 5.018131 15 C 1.746809 4.154135 7.832643 3.017669 4.305174 16 C 5.227563 1.353762 3.587325 3.733146 3.357732 17 C 6.243757 3.614425 3.609843 2.744777 3.626941 18 C 2.535818 6.239711 9.955893 4.363789 5.637284 19 C 6.533471 2.333978 2.342982 4.863180 4.387731 20 C 7.389970 4.108542 2.353320 4.132246 4.599198 21 C 5.931043 3.538619 5.813697 4.191227 1.341681 22 C 1.716823 5.997312 10.136335 5.113720 5.851169 23 C 7.488396 3.588989 1.339461 4.989020 4.894471 24 C 3.983694 7.611402 11.107697 5.144633 6.581709 25 C 7.093362 5.156907 6.301903 4.038380 2.088110 26 C 4.710919 8.714456 12.415246 6.526077 7.761004 27 C 4.967476 8.005173 11.027504 4.824549 6.581328 28 C 6.084588 9.979806 13.511968 7.437808 8.762340 29 C 6.286457 9.364394 12.243240 5.993448 7.732829 30 C 6.762838 10.273241 13.435580 7.210833 8.751235 31 C 8.194579 11.665087 14.695570 8.437729 9.987400 32 H 2.779035 2.381528 6.067894 3.302794 4.077926 33 H 3.339745 3.899867 7.421090 2.562093 2.075130 34 H 3.327046 2.309031 6.395689 3.350386 2.059503 35 H 4.385498 4.992469 6.959882 2.519683 5.193942 36 H 4.792729 3.969990 5.478167 3.099261 5.152524 37 H 3.834291 4.668208 7.096921 3.841209 5.928413 38 H 5.211156 4.581487 6.361585 0.972319 2.492375 39 H 6.448616 4.490774 4.494517 2.324290 3.866864 40 H 6.940279 2.571228 2.606957 5.834925 5.072639 41 H 8.342754 5.191402 2.596015 4.751949 5.410384 42 H 5.805429 3.106835 5.822021 4.844735 2.128835 43 H 2.454235 6.804452 11.093918 6.153113 6.665273 44 H 8.042145 6.160223 6.756827 4.640646 3.128827 45 H 4.446119 8.707979 12.661337 7.039742 8.055944 46 H 4.891284 7.368322 10.096531 3.867773 5.866016 47 H 6.788082 10.848345 14.510091 8.485795 9.698866 48 H 7.106960 9.826710 12.352721 6.131581 7.994538 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967691 2.255850 0.000000 9 N 7.609552 10.663821 12.730619 0.000000 10 C 3.197273 2.982264 4.422404 10.315729 0.000000 11 C 2.488973 4.473402 5.862004 10.038162 1.558814 12 C 3.532726 2.428374 3.602885 10.317852 1.548875 13 C 4.647931 3.362827 4.199112 11.764853 1.535959 14 C 3.030564 5.405562 6.924614 10.115401 2.552607 15 C 1.295926 4.929142 6.480435 8.866422 2.545180 16 C 5.505949 4.193970 4.366877 12.869796 2.575183 17 C 5.471200 3.661116 4.525563 12.154468 2.547077 18 C 1.378694 6.016323 7.784957 6.865582 4.404421 19 C 6.838836 5.091036 4.839934 14.169360 3.864693 20 C 6.810639 4.649403 4.983363 13.511663 3.841329 21 C 6.033569 2.199837 1.321850 12.262874 3.532252 22 C 2.313115 6.493643 7.967136 7.770314 4.786895 23 C 7.377820 5.257287 5.110523 14.437724 4.329266 24 C 2.456037 6.720768 8.646509 5.390158 5.504962 25 C 6.433106 1.322148 1.354853 11.768132 4.084454 26 C 3.735057 7.952290 9.793084 4.831895 6.808663 27 C 2.834902 6.440428 8.542238 4.834452 5.529396 28 C 4.871594 8.793493 10.714922 3.509022 7.898502 29 C 4.217822 7.448516 9.580803 3.511581 6.821627 30 C 5.066451 8.570400 10.619579 2.595381 7.905914 31 C 6.468037 9.698391 11.763399 1.159612 9.226410 32 H 3.327088 4.964033 5.975633 10.936278 2.141834 33 H 2.941004 2.716485 4.200881 9.325701 2.162367 34 H 3.963709 3.304068 3.917954 10.955839 2.197212 35 H 2.798408 5.327314 7.104895 9.326710 2.824710 36 H 4.063837 5.509699 6.830690 11.074537 2.769643 37 H 3.273949 6.411379 7.882713 10.188208 3.500171 38 H 3.758880 2.000147 4.091339 9.619176 1.934404 39 H 5.238672 3.566863 4.853725 11.448881 2.708104 40 H 7.575185 5.908139 5.357164 15.012313 4.726863 41 H 7.550848 5.240317 5.595405 13.920329 4.710303 42 H 6.355528 3.227542 2.150854 12.858438 3.921041 43 H 3.355244 7.340103 8.712077 7.736558 5.803124 44 H 7.158294 2.101011 2.148986 11.969046 4.924221 45 H 4.091360 8.411439 10.104173 5.634152 7.119310 46 H 2.461069 5.629296 7.798272 5.654204 4.722917 47 H 5.835866 9.773882 11.635167 3.488798 8.888252 48 H 4.850070 7.532942 9.720975 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892270 3.867347 2.493819 0.000000 16 C 3.173008 3.085692 1.393390 3.859419 4.490452 17 C 3.557835 3.644795 1.394750 3.618243 4.906229 18 C 3.671335 4.390765 5.883861 4.291001 2.217238 19 C 4.450753 4.387594 2.448620 4.880431 5.828768 20 C 4.735820 4.804302 2.438019 4.683213 6.161378 21 C 4.826925 2.529375 3.452461 6.031748 5.404835 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202017 6.525056 24 C 4.936923 5.496851 7.012080 5.346375 3.584050 25 C 5.612071 3.472981 4.080623 6.529610 6.168958 26 C 6.158957 6.675964 8.318080 6.586647 4.723080 27 C 5.214416 5.678872 6.994705 5.425119 4.119271 28 C 7.350360 7.785769 9.413003 7.668710 5.971556 29 C 6.575383 6.946460 8.261460 6.692277 5.504191 30 C 7.531143 7.905133 9.390064 7.716539 6.299791 31 C 8.911609 9.227531 10.690917 9.029897 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175631 2.618881 34 H 2.743004 1.089171 2.866599 4.223856 3.054089 35 H 2.164646 4.179445 3.549309 1.090393 2.748823 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720802 3.771886 3.750698 39 H 3.737923 3.885603 2.128409 3.606946 4.928010 40 H 5.167158 5.066206 3.424111 5.667718 6.473074 41 H 5.614698 5.714452 3.422377 5.379479 7.016630 42 H 4.981809 2.865564 3.745369 6.269515 5.555496 43 H 4.951031 5.405476 7.173815 5.815564 3.496365 44 H 6.468585 4.456013 4.879433 7.253676 7.021182 45 H 6.341023 6.897345 8.601454 6.865046 4.848797 46 H 4.564511 5.031208 6.130402 4.701226 3.713343 47 H 8.288518 8.712971 10.405919 8.628127 6.867543 48 H 7.040396 7.345931 8.495966 7.042675 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623583 6.791234 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390403 8.129553 2.423753 0.000000 21 C 3.491772 4.159101 6.818421 4.215579 4.791872 22 C 6.646795 7.273686 1.367406 8.001191 8.542298 23 C 2.365358 2.384783 8.629908 1.386161 1.385113 24 C 7.890911 7.762437 1.475678 9.245004 9.135364 25 C 4.666051 4.190038 7.299438 5.280035 4.851727 26 C 9.115340 9.127098 2.510762 10.481135 10.494481 27 C 8.058936 7.517314 2.482092 9.366385 8.896025 28 C 10.301875 10.113302 3.780893 11.660627 11.493869 29 C 9.375990 8.681287 3.761776 10.665400 10.048626 30 C 10.420915 9.916496 4.270238 11.746658 11.294463 31 C 11.767713 11.135095 5.705981 13.078521 12.502735 32 H 2.754499 3.835486 4.311138 3.979364 4.804533 33 H 4.136650 4.474071 3.596604 5.461207 5.726622 34 H 2.925429 4.168171 4.666867 4.207787 5.167318 35 H 4.583810 3.832188 4.100559 5.607202 4.993661 36 H 3.406228 2.990244 5.353787 4.191211 3.845353 37 H 4.579309 4.618850 4.323579 5.545386 5.575182 38 H 3.999832 2.888772 4.900289 5.050723 4.202140 39 H 3.348938 1.083056 6.579397 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398482 1.083084 42 H 3.389179 4.640258 7.065916 4.039983 5.153787 43 H 7.562934 8.310615 2.211318 8.906857 9.566121 44 H 5.551208 4.730316 8.029453 6.047707 5.283386 45 H 9.255994 9.530187 2.741044 10.622076 10.870138 46 H 7.278565 6.543916 2.668203 8.543994 7.914408 47 H 11.243191 11.149543 4.656573 12.609541 12.527832 48 H 9.700016 8.750824 4.629251 10.935668 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793923 8.835904 0.000000 24 C 7.817023 2.539588 9.776610 0.000000 25 C 2.088616 7.704301 5.338480 7.997315 0.000000 26 C 8.938972 3.035940 11.084369 1.399933 9.195444 27 C 7.884293 3.763271 9.710483 1.399827 7.702750 28 C 9.965325 4.416115 12.180646 2.421252 10.009205 29 C 9.027881 4.946908 10.939489 2.420815 8.652372 30 C 10.006994 5.211785 12.117223 2.794780 9.764384 31 C 11.236793 6.623738 13.388200 4.230548 10.841750 32 H 4.831098 4.224015 4.836643 5.693118 5.969600 33 H 3.243403 3.829502 6.113357 4.585550 3.882361 34 H 2.647157 4.489172 5.156181 5.921535 4.135070 35 H 6.336590 4.874085 5.750342 4.904310 6.507985 36 H 6.022270 5.793400 4.349343 6.405500 6.493233 37 H 6.910329 4.662604 5.961436 5.391944 7.551031 38 H 3.710289 5.646804 5.099111 5.568624 3.194229 39 H 4.615847 7.252680 3.371002 7.380109 4.214248 40 H 4.697764 8.506250 2.160709 9.964712 6.002154 41 H 5.603668 9.413102 2.143075 9.806599 5.336361 42 H 1.080393 6.910513 4.872191 8.184715 3.148067 43 H 7.604659 1.079786 9.805186 2.944074 8.506701 44 H 3.132450 8.545009 5.901586 8.591547 1.080254 45 H 9.156177 2.749302 11.340011 2.161333 9.637415 46 H 7.197640 4.021168 8.793298 2.144979 6.899012 47 H 10.865004 5.081478 13.177751 3.404590 10.970299 48 H 9.296416 5.885196 11.079638 3.404221 8.682630 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140806 8.074820 7.519128 8.387942 33 H 5.726484 4.789522 6.796222 6.025009 6.925633 34 H 6.986993 6.324519 8.191607 7.632513 8.477404 35 H 6.201698 4.737549 7.149404 5.917436 7.029273 36 H 7.666861 6.402981 8.731529 7.639931 8.721940 37 H 6.497220 5.641533 7.608485 6.888019 7.781199 38 H 6.926348 5.151289 7.762802 6.223344 7.459305 39 H 8.772875 6.957412 9.651416 8.028825 9.322665 40 H 11.143018 10.193596 12.371242 11.519811 12.545813 41 H 11.188290 9.440399 12.115186 10.514610 11.810782 42 H 9.238857 8.418551 10.348206 9.620556 10.522984 43 H 2.934096 4.300162 4.263566 5.301775 5.288124 44 H 9.792642 8.146964 10.498729 8.976905 10.127207 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238689 3.322201 0.000000 34 H 9.841004 2.599024 1.779351 0.000000 35 H 8.278152 3.058740 4.261116 4.720133 0.000000 36 H 10.008275 2.496807 4.737950 4.537816 1.776506 37 H 9.099715 2.478570 4.893221 4.857088 1.774729 38 H 8.624275 4.034606 2.557306 3.475647 3.466685 39 H 10.472441 4.285710 4.507765 4.622782 3.501486 40 H 13.904327 4.514565 6.141128 4.681949 6.487687 41 H 12.955645 5.777861 6.575292 6.168812 5.545193 42 H 11.801528 4.751555 3.639202 2.544054 6.733994 43 H 6.629020 5.160644 4.661184 5.263395 5.932403 44 H 11.108809 6.907183 4.771607 5.186597 7.116737 45 H 4.584772 6.835423 5.986980 7.042441 6.638844 46 H 4.601056 5.573718 4.243885 5.789892 3.927053 47 H 2.673484 8.952192 7.713041 9.051014 8.152402 48 H 2.675298 8.048724 6.475246 8.136742 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807581 0.000000 39 H 3.114199 4.662204 2.413472 0.000000 40 H 5.007803 6.207907 6.026124 4.947820 0.000000 41 H 4.500218 6.268652 4.752595 2.497632 4.296163 42 H 6.248691 7.041158 4.525515 5.267157 4.289719 43 H 6.833330 5.630709 6.634502 8.310800 9.344188 44 H 7.180136 8.307862 3.719395 4.592603 6.800086 45 H 7.953066 6.665715 7.481917 9.286311 11.196320 46 H 5.601861 5.076278 4.192826 5.928591 9.423359 47 H 9.703382 8.498841 8.809608 10.713120 13.283098 48 H 7.904879 7.330864 6.277388 7.993181 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456075 7.579680 0.000000 44 H 5.570315 4.163439 9.350209 0.000000 45 H 11.633143 9.333747 2.299871 10.316050 0.000000 46 H 8.415282 7.800384 4.763203 7.314295 4.292755 47 H 13.169181 11.201608 4.722875 11.469428 2.457479 48 H 10.449416 9.982960 6.317879 8.883975 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6405710837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984001689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 1663. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3087 1656. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000061 -0.000001800 -0.000001322 2 9 0.000000027 -0.000001232 -0.000000579 3 9 -0.000000036 0.000000931 -0.000000201 4 8 -0.000000021 0.000000840 0.000000208 5 7 0.000000182 -0.000000605 0.000001613 6 7 0.000000351 -0.000000179 -0.000000780 7 7 0.000000164 0.000000464 0.000002223 8 7 -0.000000045 -0.000000370 0.000002834 9 7 -0.000000220 0.000001222 0.000000421 10 6 -0.000000055 0.000000080 0.000000091 11 6 -0.000000118 -0.000000085 -0.000000942 12 6 0.000000008 -0.000000596 0.000000609 13 6 -0.000000053 0.000000394 -0.000000409 14 6 -0.000000001 0.000000433 -0.000001886 15 6 0.000000033 -0.000000719 -0.000000672 16 6 -0.000000143 -0.000000372 0.000000147 17 6 -0.000000072 0.000001197 0.000000099 18 6 -0.000000207 -0.000000678 -0.000000749 19 6 0.000000241 -0.000000127 -0.000000265 20 6 -0.000000225 0.000001391 0.000000097 21 6 0.000000048 -0.000001172 0.000001857 22 6 0.000000279 -0.000001843 -0.000000946 23 6 0.000000012 0.000000833 -0.000000419 24 6 0.000000063 -0.000000360 -0.000000476 25 6 -0.000000220 0.000000037 0.000002756 26 6 0.000000199 -0.000000861 -0.000000678 27 6 -0.000000089 0.000000579 -0.000000344 28 6 -0.000000179 -0.000000684 -0.000000062 29 6 -0.000000252 0.000000900 0.000000100 30 6 -0.000000078 0.000000551 -0.000000204 31 6 0.000000283 0.000000859 -0.000000025 32 1 0.000000129 -0.000000787 -0.000001247 33 1 0.000000076 -0.000000829 0.000000843 34 1 0.000000054 -0.000001451 0.000000461 35 1 -0.000000052 0.000001191 -0.000001464 36 1 -0.000000021 0.000000942 -0.000001721 37 1 -0.000000047 0.000000404 -0.000002382 38 1 -0.000000119 0.000000979 0.000000976 39 1 -0.000000054 0.000001721 0.000000229 40 1 0.000000022 -0.000000715 -0.000000484 41 1 -0.000000164 0.000002144 0.000000102 42 1 0.000000050 -0.000001472 0.000001771 43 1 0.000000132 -0.000002278 -0.000001101 44 1 -0.000000054 0.000000857 0.000003308 45 1 0.000000119 -0.000001537 -0.000001071 46 1 -0.000000031 0.000000924 -0.000000017 47 1 0.000000136 -0.000000836 -0.000000583 48 1 -0.000000113 0.000001712 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000000923 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 0.000000082 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= -4.27D-11 DEPred=-2.22D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.11415813D-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= 2.86041082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 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0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.711209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716894 2.594891 2 9 0 -3.549015 -0.961837 1.776671 3 9 0 -6.994111 -0.947326 -1.385858 4 8 0 -0.814743 0.224919 -1.275979 5 7 0 -2.101889 2.015403 0.698684 6 7 0 1.550925 -1.060925 0.252293 7 7 0 -1.836187 2.723540 -0.423184 8 7 0 -3.642106 3.569106 0.631585 9 7 0 8.616233 1.014801 -1.665535 10 6 0 -1.510489 -0.227562 -0.142386 11 6 0 -0.881040 -1.589891 0.279220 12 6 0 -1.350814 0.812436 0.994242 13 6 0 -2.997668 -0.432028 -0.467443 14 6 0 -0.814504 -2.562935 -0.902286 15 6 0 0.484312 -1.420846 0.894334 16 6 0 -3.942819 -0.785151 0.493561 17 6 0 -3.470366 -0.263549 -1.768788 18 6 0 2.651575 -0.990985 1.079623 19 6 0 -5.287142 -0.963865 0.218993 20 6 0 -4.810633 -0.433417 -2.097501 21 6 0 -3.185548 2.525968 1.302932 22 6 0 2.407052 -1.309704 2.386691 23 6 0 -5.697941 -0.780506 -1.092140 24 6 0 3.945294 -0.575431 0.504096 25 6 0 -2.786461 3.642783 -0.416303 26 6 0 5.143789 -0.717368 1.213517 27 6 0 3.977997 -0.023373 -0.781859 28 6 0 6.346644 -0.308189 0.660816 29 6 0 5.176096 0.387223 -1.344895 30 6 0 6.366434 0.247995 -0.623223 31 6 0 7.610780 0.672008 -1.200500 32 1 0 -1.537714 -2.008207 1.047578 33 1 0 -0.294316 1.072314 1.085245 34 1 0 -1.710197 0.424355 1.946360 35 1 0 -0.148928 -2.172598 -1.672742 36 1 0 -1.807672 -2.710418 -1.333196 37 1 0 -0.435159 -3.531234 -0.567372 38 1 0 -0.997086 1.175204 -1.371444 39 1 0 -2.754319 0.001154 -2.537045 40 1 0 -5.985205 -1.234206 1.000777 41 1 0 -5.166140 -0.300277 -3.111877 42 1 0 -3.593500 2.113600 2.214402 43 1 0 3.090662 -1.315323 3.222503 44 1 0 -2.856911 4.391226 -1.192073 45 1 0 5.146234 -1.162936 2.202313 46 1 0 3.049890 0.079722 -1.331650 47 1 0 7.271342 -0.422549 1.214918 48 1 0 5.194704 0.816589 -2.340192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443037 0.000000 3 F 8.743277 4.676589 0.000000 4 O 4.605407 4.266533 6.290534 0.000000 5 N 5.066736 3.481405 6.087439 2.960046 0.000000 6 N 2.560455 5.323809 8.701385 3.096029 4.796469 7 N 5.960394 4.621163 6.403607 2.830850 1.353013 8 N 7.148904 4.674327 5.975297 4.776648 2.188782 9 N 9.351761 12.796450 15.735660 9.472010 11.021292 10 C 3.851083 2.894397 5.668721 1.404932 2.467396 11 C 2.836571 3.123284 6.368282 2.390936 3.829434 12 C 3.658212 2.931267 6.372475 2.405504 1.448653 13 C 5.009066 2.370808 4.132866 2.418774 2.855204 14 C 3.924384 4.149443 6.405590 2.812788 5.018131 15 C 1.746808 4.154147 7.832644 3.017672 4.305173 16 C 5.227573 1.353762 3.587325 3.733145 3.357707 17 C 6.243756 3.614426 3.609843 2.744776 3.626951 18 C 2.535818 6.239715 9.955891 4.363788 5.637278 19 C 6.533479 2.333978 2.342982 4.863178 4.387707 20 C 7.389970 4.108542 2.353320 4.132244 4.599203 21 C 5.931053 3.538548 5.813649 4.191220 1.341681 22 C 1.716823 5.997322 10.136336 5.113725 5.851175 23 C 7.488400 3.588989 1.339461 4.989018 4.894461 24 C 3.983694 7.611401 11.107692 5.144627 6.581695 25 C 7.093376 5.156854 6.301861 4.038379 2.088110 26 C 4.710919 8.714457 12.415243 6.526071 7.760988 27 C 4.967476 8.005167 11.027496 4.824537 6.581309 28 C 6.084588 9.979803 13.511962 7.437798 8.762318 29 C 6.286457 9.364385 12.243229 5.993434 7.732804 30 C 6.762838 10.273233 13.435571 7.210820 8.751209 31 C 8.194579 11.665077 14.695559 8.437714 9.987369 32 H 2.779035 2.381554 6.067894 3.302795 4.077923 33 H 3.339766 3.899860 7.421088 2.562089 2.075130 34 H 3.327047 2.309021 6.395697 3.350385 2.059502 35 H 4.385488 4.992493 6.959894 2.519686 5.193946 36 H 4.792726 3.970023 5.478177 3.099256 5.152522 37 H 3.834281 4.668238 7.096926 3.841210 5.928412 38 H 5.211167 4.581475 6.361576 0.972319 2.492380 39 H 6.448610 4.490773 4.494518 2.324287 3.866886 40 H 6.940291 2.571228 2.606956 5.834924 5.072608 41 H 8.342751 5.191403 2.596015 4.751948 5.410396 42 H 5.805437 3.106750 5.821966 4.844725 2.128836 43 H 2.454235 6.804461 11.093920 6.153119 6.665282 44 H 8.042161 6.160173 6.756783 4.640647 3.128827 45 H 4.446120 8.707983 12.661336 7.039738 8.055931 46 H 4.891283 7.368314 10.096521 3.867761 5.865999 47 H 6.788083 10.848342 14.510086 8.485786 9.698844 48 H 7.106960 9.826698 12.352707 6.131564 7.994511 6 7 8 9 10 6 N 0.000000 7 N 5.123571 0.000000 8 N 6.967685 2.255851 0.000000 9 N 7.609551 10.663785 12.730597 0.000000 10 C 3.197268 2.982269 4.422388 10.315713 0.000000 11 C 2.488972 4.473406 5.861988 10.038161 1.558813 12 C 3.532713 2.428374 3.602884 10.317819 1.548875 13 C 4.647928 3.362827 4.199076 11.764838 1.535959 14 C 3.030567 5.405570 6.924595 10.115411 2.552608 15 C 1.295926 4.929148 6.480431 8.866422 2.545181 16 C 5.505951 4.193952 4.366810 12.869783 2.575183 17 C 5.471192 3.661133 4.525543 12.154453 2.547076 18 C 1.378694 6.016322 7.784959 6.865582 4.404417 19 C 6.838837 5.091015 4.839856 14.169347 3.864692 20 C 6.810633 4.649414 4.983329 13.511649 3.841328 21 C 6.033559 2.199837 1.321850 12.262849 3.532236 22 C 2.313114 6.493653 7.967151 7.770314 4.786897 23 C 7.377818 5.257279 5.110461 14.437710 4.329265 24 C 2.456036 6.720757 8.646507 5.390158 5.504954 25 C 6.433103 1.322148 1.354853 11.768105 4.084447 26 C 3.735057 7.952276 9.793082 4.831895 6.808656 27 C 2.834900 6.440412 8.542230 4.834452 5.529384 28 C 4.871593 8.793472 10.714915 3.509023 7.898492 29 C 4.217820 7.448493 9.580790 3.511581 6.821613 30 C 5.066451 8.570375 10.619566 2.595381 7.905901 31 C 6.468037 9.698360 11.763382 1.159612 9.226395 32 H 3.327088 4.964036 5.975612 10.936279 2.141834 33 H 2.940992 2.716481 4.200890 9.325662 2.162367 34 H 3.963691 3.304068 3.917954 10.955800 2.197212 35 H 2.798406 5.327326 7.104885 9.326715 2.824713 36 H 4.063838 5.509703 6.830662 11.074543 2.769643 37 H 3.273959 6.411386 7.882693 10.188233 3.500171 38 H 3.758877 2.000158 4.091336 9.619154 1.934404 39 H 5.238659 3.566898 4.853727 11.448862 2.708102 40 H 7.575191 5.908110 5.357072 15.012303 4.726863 41 H 7.550841 5.240337 5.595384 13.920314 4.710303 42 H 6.355517 3.227543 2.150853 12.858415 3.921023 43 H 3.355243 7.340115 8.712099 7.736558 5.803128 44 H 7.158294 2.101010 2.148986 11.969020 4.924215 45 H 4.091360 8.411429 10.104174 5.634152 7.119304 46 H 2.461066 5.629283 7.798263 5.654204 4.722904 47 H 5.835867 9.773860 11.635160 3.488799 8.888242 48 H 4.850068 7.532915 9.720958 3.493037 7.133037 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892268 3.867348 2.493819 0.000000 16 C 3.173018 3.085685 1.393390 3.859438 4.490458 17 C 3.557827 3.644801 1.394750 3.618232 4.906224 18 C 3.671334 4.390756 5.883858 4.291001 2.217237 19 C 4.450761 4.387588 2.448620 4.880449 5.828773 20 C 4.735815 4.804307 2.438019 4.683207 6.161374 21 C 4.826908 2.529374 3.452429 6.031730 5.404828 22 C 3.915544 4.534749 6.174738 4.771412 2.436475 23 C 5.073290 5.078185 2.793414 5.202024 6.525057 24 C 4.936922 5.496834 7.012073 5.346378 3.584050 25 C 5.612064 3.472979 4.080601 6.529604 6.168960 26 C 6.158958 6.675946 8.318074 6.586652 4.723080 27 C 5.214413 5.678850 6.994694 5.425121 4.119270 28 C 7.350360 7.785746 9.412995 7.668716 5.971556 29 C 6.575381 6.946433 8.261447 6.692281 5.504190 30 C 7.531142 7.905106 9.390053 7.716545 6.299791 31 C 8.911608 9.227501 10.690904 9.029905 7.717183 32 H 1.093884 2.827331 2.628896 2.152376 2.111177 33 H 2.842755 1.091791 3.461502 4.175632 2.618884 34 H 2.742999 1.089171 2.866604 4.223855 3.054078 35 H 2.164646 4.179445 3.549317 1.090393 2.748819 36 H 2.171201 4.246903 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726857 38 H 3.222408 2.419338 2.720797 3.771886 3.750702 39 H 3.737907 3.885613 2.128408 3.606920 4.927999 40 H 5.167171 5.066198 3.424111 5.667743 6.473083 41 H 5.614689 5.714460 3.422377 5.379466 7.016624 42 H 4.981788 2.865564 3.745334 6.269492 5.555487 43 H 4.951032 5.405480 7.173818 5.815560 3.496365 44 H 6.468580 4.456011 4.879413 7.253671 7.021185 45 H 6.341025 6.897330 8.601451 6.865051 4.848798 46 H 4.564506 5.031187 6.130391 4.701226 3.713341 47 H 8.288519 8.712948 10.405912 8.628135 6.867543 48 H 7.040393 7.345902 8.495952 7.042680 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791227 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129548 2.423753 0.000000 21 C 3.491711 4.159085 6.818419 4.215513 4.791848 22 C 6.646801 7.273685 1.367406 8.001196 8.542297 23 C 2.365359 2.384782 8.629906 1.386162 1.385113 24 C 7.890908 7.762428 1.475678 9.245001 9.135356 25 C 4.666006 4.190033 7.299441 5.279982 4.851712 26 C 9.115338 9.127089 2.510762 10.481134 10.494474 27 C 8.058928 7.517302 2.482092 9.366377 8.896014 28 C 10.301870 10.113291 3.780892 11.660622 11.493860 29 C 9.375980 8.681273 3.761776 10.665390 10.048613 30 C 10.420907 9.916483 4.270238 11.746649 11.294452 31 C 11.767702 11.135080 5.705981 13.078510 12.502722 32 H 2.754511 3.835478 4.311138 3.979373 4.804527 33 H 4.136646 4.474073 3.596596 5.461202 5.726624 34 H 2.925429 4.168181 4.666848 4.207789 5.167330 35 H 4.583829 3.832185 4.100554 5.607222 4.993662 36 H 3.406251 2.990227 5.353786 4.191235 3.845344 37 H 4.579327 4.618836 4.323585 5.545403 5.575171 38 H 3.999822 2.888772 4.900289 5.050711 4.202137 39 H 3.348938 1.083057 6.579385 3.865515 2.147203 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838073 2.163536 8.897327 3.398483 1.083084 42 H 3.389111 4.640237 7.065913 4.039910 5.153758 43 H 7.562940 8.310614 2.211318 8.906862 9.566121 44 H 5.551165 4.730313 8.029459 6.047655 5.283371 45 H 9.255995 9.530180 2.741045 10.622077 10.870133 46 H 7.278556 6.543903 2.668203 8.543984 7.914396 47 H 11.243187 11.149533 4.656573 12.609537 12.527824 48 H 9.700003 8.750808 4.629251 10.935655 10.086039 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793876 8.835906 0.000000 24 C 7.817015 2.539588 9.776605 0.000000 25 C 2.088615 7.704316 5.338441 7.997311 0.000000 26 C 8.938964 3.035939 11.084365 1.399933 9.195439 27 C 7.884280 3.763272 9.710474 1.399827 7.702741 28 C 9.965312 4.416114 12.180639 2.421252 10.009195 29 C 9.027863 4.946908 10.939477 2.420815 8.652357 30 C 10.006977 5.211785 12.117213 2.794780 9.764368 31 C 11.236772 6.623738 13.388188 4.230548 10.841729 32 H 4.831077 4.224016 4.836644 5.693119 5.969590 33 H 3.243412 3.829512 6.113355 4.585530 3.882363 34 H 2.647157 4.489164 5.156188 5.921510 4.135070 35 H 6.336578 4.874076 5.750353 4.904307 6.507986 36 H 6.022246 5.793398 4.349352 6.405500 6.493218 37 H 6.910309 4.662601 5.961440 5.391956 7.551024 38 H 3.710285 5.646814 5.099103 5.568617 3.194230 39 H 4.615849 7.252673 3.371003 7.380095 4.214266 40 H 4.697689 8.506258 2.160709 9.964712 6.002091 41 H 5.603654 9.413099 2.143075 9.806590 5.336358 42 H 1.080393 6.910522 4.872139 8.184708 3.148066 43 H 7.604675 1.079786 9.805188 2.944075 8.506721 44 H 3.132449 8.545026 5.901546 8.591546 1.080254 45 H 9.156173 2.749301 11.340009 2.161333 9.637414 46 H 7.197627 4.021169 8.793288 2.144979 6.899004 47 H 10.864992 5.081477 13.177745 3.404591 10.970288 48 H 9.296395 5.885197 11.079624 3.404221 8.682610 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454246 2.455532 1.435769 32 H 6.807076 6.140804 8.074822 7.519127 8.387942 33 H 5.726465 4.789495 6.796196 6.024976 6.925601 34 H 6.986967 6.324491 8.191577 7.632482 8.477371 35 H 6.201697 4.737547 7.149404 5.917437 7.029275 36 H 7.666864 6.402980 8.731533 7.639931 8.721942 37 H 6.497236 5.641546 7.608503 6.888036 7.781219 38 H 6.926341 5.151276 7.762790 6.223327 7.459288 39 H 8.772861 6.957395 9.651400 8.028808 9.322648 40 H 11.143019 10.193591 12.371240 11.519803 12.545807 41 H 11.188281 9.440387 12.115176 10.514597 11.810769 42 H 9.238851 8.418538 10.348195 9.620540 10.522969 43 H 2.934094 4.300164 4.263564 5.301776 5.288124 44 H 9.792640 8.146958 10.498720 8.976892 10.127193 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238654 3.322208 0.000000 34 H 9.840969 2.599023 1.779351 0.000000 35 H 8.278156 3.058740 4.261113 4.720130 0.000000 36 H 10.008279 2.496810 4.737949 4.537818 1.776506 37 H 9.099738 2.478569 4.893223 4.857084 1.774729 38 H 8.624256 4.034606 2.557302 3.475648 3.466689 39 H 10.472424 4.285695 4.507769 4.622793 3.501468 40 H 13.904318 4.514581 6.141122 4.681949 6.487712 41 H 12.955632 5.777851 6.575296 6.168825 5.545188 42 H 11.801509 4.751529 3.639215 2.544057 6.733978 43 H 6.629020 5.160645 4.661197 5.263389 5.932394 44 H 11.108789 6.907174 4.771608 5.186596 7.116741 45 H 4.584773 6.835427 5.986967 7.042418 6.638841 46 H 4.601056 5.573714 4.243858 5.789866 3.927051 47 H 2.673485 8.952195 7.713016 9.050983 8.152403 48 H 2.675299 8.048721 6.475211 8.136709 6.159151 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807583 0.000000 39 H 3.114164 4.662176 2.413479 0.000000 40 H 5.007835 6.207933 6.026111 4.947820 0.000000 41 H 4.500200 6.268634 4.752595 2.497634 4.296163 42 H 6.248662 7.041132 4.525510 5.267153 4.289632 43 H 6.833327 5.630705 6.634513 8.310795 9.344196 44 H 7.180123 8.307858 3.719398 4.592625 6.800022 45 H 7.953071 6.665729 7.481913 9.286299 11.196325 46 H 5.601856 5.076287 4.192813 5.928574 9.423352 47 H 9.703388 8.498862 8.809597 10.713106 13.283098 48 H 7.904878 7.330881 6.277368 7.993163 11.847287 41 42 43 44 45 41 H 0.000000 42 H 6.055514 0.000000 43 H 10.456074 7.579696 0.000000 44 H 5.570313 4.163438 9.350230 0.000000 45 H 11.633136 9.333745 2.299867 10.316051 0.000000 46 H 8.415270 7.800370 4.763205 7.314290 4.292756 47 H 13.169172 11.201599 4.722873 11.469418 2.457479 48 H 10.449401 9.982940 6.317881 8.883958 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6424297248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6002586786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000244 -0.000001920 -0.000000984 2 9 0.000000192 -0.000001337 -0.000000226 3 9 -0.000000060 0.000000969 -0.000000282 4 8 -0.000000135 0.000000947 0.000000351 5 7 -0.000000123 -0.000000408 0.000001530 6 7 -0.000000309 -0.000000139 -0.000000736 7 7 -0.000000240 0.000000085 0.000001912 8 7 0.000000069 -0.000000601 0.000002686 9 7 0.000000046 0.000001129 0.000000277 10 6 0.000000067 0.000000084 -0.000000173 11 6 0.000000157 -0.000000346 -0.000001092 12 6 0.000000099 -0.000000854 0.000000830 13 6 0.000000050 0.000000200 0.000000328 14 6 -0.000000080 0.000000825 -0.000001475 15 6 0.000000035 -0.000000595 -0.000001296 16 6 0.000000169 -0.000000395 -0.000000813 17 6 -0.000000116 0.000001254 -0.000000023 18 6 0.000000422 -0.000000897 -0.000000755 19 6 -0.000000258 -0.000000241 -0.000000467 20 6 0.000000014 0.000001517 -0.000000085 21 6 0.000000044 -0.000000653 0.000002240 22 6 -0.000000049 -0.000001521 -0.000001063 23 6 -0.000000151 0.000000618 0.000000095 24 6 -0.000000026 -0.000000365 -0.000000624 25 6 0.000000242 0.000000494 0.000002842 26 6 -0.000000177 -0.000000855 -0.000000758 27 6 0.000000038 0.000000469 0.000000151 28 6 0.000000300 -0.000000251 -0.000000870 29 6 0.000000072 0.000001015 0.000000015 30 6 -0.000000108 0.000000276 0.000000111 31 6 -0.000000294 0.000000901 0.000000287 32 1 -0.000000041 -0.000000728 -0.000001289 33 1 0.000000025 -0.000000724 0.000000835 34 1 0.000000153 -0.000001350 0.000000470 35 1 -0.000000105 0.000001138 -0.000001452 36 1 -0.000000110 0.000000897 -0.000001789 37 1 0.000000015 0.000000357 -0.000002425 38 1 -0.000000001 0.000000923 0.000000928 39 1 -0.000000212 0.000001819 0.000000185 40 1 0.000000100 -0.000000758 -0.000000524 41 1 -0.000000146 0.000002192 0.000000142 42 1 0.000000166 -0.000001743 0.000001733 43 1 0.000000182 -0.000002295 -0.000000930 44 1 -0.000000093 0.000000772 0.000003318 45 1 0.000000131 -0.000001574 -0.000000954 46 1 -0.000000099 0.000000954 -0.000000047 47 1 0.000000009 -0.000000875 -0.000000626 48 1 -0.000000105 0.000001593 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000090 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= 1.09D-11 DEPred=-2.71D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.35277684D-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= 2.86040959D-03 Quartic linear search produced a step of -0.62946. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64460 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A59 2.24965 0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 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-0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.537528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716875 2.594896 2 9 0 -3.549016 -0.961869 1.776664 3 9 0 -6.994110 -0.947349 -1.385868 4 8 0 -0.814746 0.224925 -1.275974 5 7 0 -2.101899 2.015405 0.698684 6 7 0 1.550926 -1.060921 0.252293 7 7 0 -1.836195 2.723538 -0.423186 8 7 0 -3.642096 3.569128 0.631594 9 7 0 8.616241 1.014773 -1.665544 10 6 0 -1.510492 -0.227559 -0.142384 11 6 0 -0.881039 -1.589887 0.279222 12 6 0 -1.350826 0.812437 0.994246 13 6 0 -2.997670 -0.432032 -0.467444 14 6 0 -0.814501 -2.562929 -0.902284 15 6 0 0.484312 -1.420837 0.894335 16 6 0 -3.942820 -0.785172 0.493555 17 6 0 -3.470369 -0.263542 -1.768787 18 6 0 2.651575 -0.990976 1.079624 19 6 0 -5.287141 -0.963894 0.218984 20 6 0 -4.810634 -0.433416 -2.097503 21 6 0 -3.185547 2.525985 1.302939 22 6 0 2.407051 -1.309685 2.386694 23 6 0 -5.697941 -0.780523 -1.092146 24 6 0 3.945296 -0.575427 0.504096 25 6 0 -2.786457 3.642793 -0.416300 26 6 0 5.143791 -0.717370 1.213515 27 6 0 3.978000 -0.023371 -0.781859 28 6 0 6.346647 -0.308197 0.660812 29 6 0 5.176100 0.387218 -1.344898 30 6 0 6.366438 0.247984 -0.623227 31 6 0 7.610786 0.671989 -1.200507 32 1 0 -1.537712 -2.008205 1.047579 33 1 0 -0.294329 1.072316 1.085258 34 1 0 -1.710217 0.424356 1.946361 35 1 0 -0.148932 -2.172588 -1.672744 36 1 0 -1.807670 -2.710420 -1.333190 37 1 0 -0.435148 -3.531227 -0.567373 38 1 0 -0.997089 1.175210 -1.371438 39 1 0 -2.754324 0.001176 -2.537042 40 1 0 -5.985202 -1.234249 1.000765 41 1 0 -5.166142 -0.300266 -3.111878 42 1 0 -3.593497 2.113621 2.214412 43 1 0 3.090659 -1.315299 3.222507 44 1 0 -2.856904 4.391236 -1.192071 45 1 0 5.146235 -1.162938 2.202312 46 1 0 3.049893 0.079728 -1.331649 47 1 0 7.271345 -0.422562 1.214914 48 1 0 5.194709 0.816583 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605402 4.266534 6.290536 0.000000 5 N 5.066730 3.481429 6.087445 2.960043 0.000000 6 N 2.560455 5.323807 8.701385 3.096031 4.796475 7 N 5.960384 4.621181 6.403612 2.830843 1.353013 8 N 7.148898 4.674375 5.975342 4.776653 2.188781 9 N 9.351761 12.796459 15.735666 9.472018 11.021314 10 C 3.851079 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123274 6.368282 2.390936 3.829435 12 C 3.658206 2.931275 6.372475 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855207 14 C 3.924387 4.149425 6.405584 2.812788 5.018130 15 C 1.746808 4.154141 7.832644 3.017669 4.305174 16 C 5.227569 1.353762 3.587325 3.733146 3.357722 17 C 6.243757 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239715 9.955892 4.363788 5.637283 19 C 6.533476 2.333978 2.342982 4.863179 4.387722 20 C 7.389971 4.108542 2.353320 4.132245 4.599199 21 C 5.931048 3.538594 5.813681 4.191225 1.341681 22 C 1.716823 5.997319 10.136337 5.113720 5.851173 23 C 7.488400 3.588989 1.339461 4.989019 4.894466 24 C 3.983694 7.611404 11.107695 5.144629 6.581705 25 C 7.093367 5.156888 6.301889 4.038380 2.088110 26 C 4.710919 8.714459 12.415245 6.526073 7.761000 27 C 4.967476 8.005172 11.027499 4.824542 6.581321 28 C 6.084588 9.979807 13.511965 7.437803 8.762334 29 C 6.286457 9.364392 12.243233 5.993440 7.732819 30 C 6.762838 10.273239 13.435575 7.210826 8.751226 31 C 8.194579 11.665085 14.695563 8.437721 9.987389 32 H 2.779035 2.381539 6.067895 3.302794 4.077925 33 H 3.339751 3.899863 7.421089 2.562093 2.075130 34 H 3.327049 2.309025 6.395690 3.350386 2.059502 35 H 4.385495 4.992477 6.959883 2.519684 5.193942 36 H 4.792727 3.970001 5.478170 3.099261 5.152524 37 H 3.834287 4.668220 7.096924 3.841209 5.928413 38 H 5.211159 4.581483 6.361582 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324289 3.866872 40 H 6.940286 2.571228 2.606957 5.834925 5.072627 41 H 8.342753 5.191402 2.596015 4.751949 5.410388 42 H 5.805435 3.106805 5.822003 4.844732 2.128836 43 H 2.454235 6.804459 11.093920 6.153114 6.665278 44 H 8.042151 6.160205 6.756812 4.640646 3.128827 45 H 4.446120 8.707984 12.661338 7.039739 8.055942 46 H 4.891283 7.368319 10.096525 3.867766 5.866009 47 H 6.788083 10.848347 14.510089 8.485790 9.698860 48 H 7.106960 9.826706 12.352713 6.131572 7.994527 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967690 2.255851 0.000000 9 N 7.609551 10.663805 12.730609 0.000000 10 C 3.197272 2.982266 4.422399 10.315722 0.000000 11 C 2.488973 4.473403 5.861999 10.038162 1.558814 12 C 3.532723 2.428374 3.602884 10.317841 1.548875 13 C 4.647930 3.362827 4.199101 11.764846 1.535959 14 C 3.030565 5.405565 6.924608 10.115405 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545181 16 C 5.505950 4.193963 4.366854 12.869791 2.575183 17 C 5.471196 3.661122 4.525559 12.154460 2.547077 18 C 1.378694 6.016323 7.784959 6.865582 4.404420 19 C 6.838837 5.091028 4.839907 14.169354 3.864693 20 C 6.810636 4.649407 4.983353 13.511655 3.841329 21 C 6.033567 2.199837 1.321850 12.262864 3.532248 22 C 2.313115 6.493647 7.967143 7.770314 4.786896 23 C 7.377819 5.257284 5.110503 14.437717 4.329266 24 C 2.456036 6.720763 8.646509 5.390158 5.504959 25 C 6.433105 1.322148 1.354853 11.768119 4.084452 26 C 3.735057 7.952285 9.793084 4.831895 6.808661 27 C 2.834901 6.440420 8.542234 4.834452 5.529391 28 C 4.871593 8.793485 10.714920 3.509023 7.898498 29 C 4.217821 7.448505 9.580797 3.511581 6.821621 30 C 5.066451 8.570389 10.619573 2.595381 7.905908 31 C 6.468037 9.698378 11.763391 1.159612 9.226404 32 H 3.327088 4.964034 5.975627 10.936279 2.141834 33 H 2.941002 2.716485 4.200884 9.325689 2.162367 34 H 3.963706 3.304068 3.917954 10.955828 2.197212 35 H 2.798408 5.327317 7.104891 9.326713 2.824710 36 H 4.063838 5.509702 6.830681 11.074540 2.769644 37 H 3.273951 6.411381 7.882707 10.188215 3.500171 38 H 3.758878 2.000150 4.091338 9.619165 1.934404 39 H 5.238666 3.566876 4.853728 11.448870 2.708103 40 H 7.575188 5.908128 5.357132 15.012309 4.726863 41 H 7.550844 5.240325 5.595401 13.920319 4.710303 42 H 6.355527 3.227542 2.150854 12.858430 3.921036 43 H 3.355244 7.340107 8.712086 7.736558 5.803126 44 H 7.158293 2.101011 2.148986 11.969032 4.924219 45 H 4.091360 8.411436 10.104175 5.634152 7.119308 46 H 2.461068 5.629289 7.798266 5.654204 4.722911 47 H 5.835866 9.773874 11.635165 3.488798 8.888248 48 H 4.850069 7.532929 9.720966 3.493037 7.133046 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859425 4.490455 17 C 3.557832 3.644797 1.394750 3.618238 4.906227 18 C 3.671335 4.390764 5.883860 4.291000 2.217238 19 C 4.450757 4.387591 2.448620 4.880437 5.828771 20 C 4.735818 4.804304 2.438019 4.683210 6.161376 21 C 4.826920 2.529375 3.452451 6.031742 5.404834 22 C 3.915543 4.534750 6.174737 4.771414 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525057 24 C 4.936922 5.496847 7.012077 5.346376 3.584050 25 C 5.612069 3.472980 4.080616 6.529608 6.168959 26 C 6.158958 6.675960 8.318078 6.586648 4.723080 27 C 5.214415 5.678865 6.994700 5.425120 4.119271 28 C 7.350360 7.785763 9.413000 7.668712 5.971556 29 C 6.575382 6.946451 8.261454 6.692278 5.504190 30 C 7.531143 7.905125 9.390059 7.716541 6.299791 31 C 8.911608 9.227522 10.690911 9.029900 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743002 1.089171 2.866599 4.223856 3.054088 35 H 2.164646 4.179445 3.549309 1.090393 2.748822 36 H 2.171201 4.246903 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419337 2.720801 3.771887 3.750698 39 H 3.737917 3.885607 2.128408 3.606935 4.928005 40 H 5.167164 5.066202 3.424111 5.667727 6.473079 41 H 5.614694 5.714455 3.422377 5.379473 7.016627 42 H 4.981803 2.865564 3.745358 6.269508 5.555495 43 H 4.951031 5.405479 7.173817 5.815562 3.496365 44 H 6.468584 4.456012 4.879427 7.253674 7.021183 45 H 6.341024 6.897343 8.601454 6.865047 4.848798 46 H 4.564509 5.031201 6.130397 4.701227 3.713342 47 H 8.288518 8.712965 10.405916 8.628129 6.867543 48 H 7.040395 7.345921 8.495959 7.042677 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791231 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491751 4.159097 6.818422 4.215556 4.791865 22 C 6.646799 7.273686 1.367406 8.001195 8.542298 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890911 7.762433 1.475678 9.245003 9.135360 25 C 4.666036 4.190038 7.299439 5.280016 4.851723 26 C 9.115340 9.127094 2.510762 10.481136 10.494477 27 C 8.058933 7.517307 2.482092 9.366382 8.896018 28 C 10.301874 10.113296 3.780892 11.660626 11.493864 29 C 9.375986 8.681279 3.761776 10.665395 10.048618 30 C 10.420912 9.916489 4.270238 11.746654 11.294457 31 C 11.767709 11.135087 5.705981 13.078516 12.502728 32 H 2.754505 3.835484 4.311138 3.979369 4.804532 33 H 4.136648 4.474072 3.596603 5.461204 5.726623 34 H 2.925426 4.168174 4.666865 4.207786 5.167321 35 H 4.583815 3.832183 4.100558 5.607207 4.993657 36 H 3.406235 2.990238 5.353787 4.191219 3.845349 37 H 4.579317 4.618845 4.323579 5.545394 5.575178 38 H 3.999828 2.888773 4.900287 5.050719 4.202140 39 H 3.348938 1.083057 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389156 4.640252 7.065918 4.039958 5.153778 43 H 7.562939 8.310614 2.211318 8.906861 9.566121 44 H 5.551193 4.730317 8.029455 6.047689 5.283383 45 H 9.255996 9.530184 2.741044 10.622078 10.870136 46 H 7.278561 6.543909 2.668203 8.543989 7.914401 47 H 11.243191 11.149538 4.656573 12.609540 12.527828 48 H 9.700010 8.750815 4.629251 10.935661 10.086045 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793908 8.835906 0.000000 24 C 7.817021 2.539588 9.776608 0.000000 25 C 2.088616 7.704307 5.338467 7.997313 0.000000 26 C 8.938971 3.035940 11.084368 1.399933 9.195442 27 C 7.884288 3.763271 9.710478 1.399827 7.702744 28 C 9.965322 4.416115 12.180643 2.421252 10.009201 29 C 9.027874 4.946908 10.939483 2.420815 8.652363 30 C 10.006988 5.211785 12.117217 2.794780 9.764376 31 C 11.236785 6.623738 13.388194 4.230548 10.841740 32 H 4.831092 4.224016 4.836645 5.693119 5.969597 33 H 3.243406 3.829506 6.113356 4.585545 3.882362 34 H 2.647156 4.489174 5.156181 5.921530 4.135070 35 H 6.336585 4.874083 5.750343 4.904310 6.507984 36 H 6.022263 5.793398 4.349346 6.405500 6.493229 37 H 6.910323 4.662601 5.961438 5.391946 7.551029 38 H 3.710288 5.646806 5.099108 5.568619 3.194229 39 H 4.615850 7.252677 3.371002 7.380101 4.214257 40 H 4.697738 8.506256 2.160709 9.964713 6.002132 41 H 5.603665 9.413101 2.143075 9.806594 5.336362 42 H 1.080393 6.910519 4.872174 8.184715 3.148067 43 H 7.604667 1.079786 9.805188 2.944074 8.506709 44 H 3.132450 8.545014 5.901573 8.591545 1.080254 45 H 9.156178 2.749302 11.340011 2.161333 9.637416 46 H 7.197634 4.021168 8.793292 2.144979 6.899006 47 H 10.865002 5.081478 13.177748 3.404591 10.970295 48 H 9.296407 5.885196 11.079630 3.404221 8.682618 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807075 6.140805 8.074821 7.519127 8.387942 33 H 5.726480 4.789514 6.796215 6.024999 6.925623 34 H 6.986989 6.324512 8.191601 7.632505 8.477396 35 H 6.201698 4.737549 7.149405 5.917437 7.029275 36 H 7.666862 6.402982 8.731530 7.639932 8.721941 37 H 6.497223 5.641536 7.608489 6.888023 7.781204 38 H 6.926344 5.151282 7.762796 6.223335 7.459296 39 H 8.772867 6.957403 9.651407 8.028815 9.322656 40 H 11.143020 10.193594 12.371243 11.519807 12.545811 41 H 11.188285 9.440391 12.115180 10.514601 11.810774 42 H 9.238858 8.418547 10.348205 9.620551 10.522980 43 H 2.934096 4.300163 4.263566 5.301775 5.288124 44 H 9.792640 8.146958 10.498724 8.976896 10.127199 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238678 3.322202 0.000000 34 H 9.840995 2.599023 1.779351 0.000000 35 H 8.278155 3.058740 4.261117 4.720132 0.000000 36 H 10.008277 2.496807 4.737951 4.537816 1.776506 37 H 9.099721 2.478570 4.893222 4.857087 1.774729 38 H 8.624265 4.034606 2.557306 3.475647 3.466685 39 H 10.472431 4.285705 4.507768 4.622786 3.501475 40 H 13.904324 4.514573 6.141125 4.681946 6.487694 41 H 12.955636 5.777858 6.575294 6.168815 5.545187 42 H 11.801522 4.751547 3.639205 2.544055 6.733988 43 H 6.629020 5.160645 4.661189 5.263398 5.932401 44 H 11.108798 6.907180 4.771608 5.186596 7.116737 45 H 4.584772 6.835425 5.986978 7.042438 6.638843 46 H 4.601056 5.573716 4.243877 5.789885 3.927054 47 H 2.673484 8.952193 7.713034 9.051008 8.152403 48 H 2.675298 8.048723 6.475235 8.136732 6.159151 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807582 0.000000 39 H 3.114187 4.662192 2.413476 0.000000 40 H 5.007813 6.207919 6.026119 4.947820 0.000000 41 H 4.500211 6.268646 4.752596 2.497633 4.296163 42 H 6.248682 7.041150 4.525513 5.267158 4.289688 43 H 6.833328 5.630706 6.634505 8.310797 9.344194 44 H 7.180133 8.307861 3.719396 4.592613 6.800063 45 H 7.953067 6.665717 7.481915 9.286305 11.196325 46 H 5.601861 5.076280 4.192818 5.928581 9.423355 47 H 9.703384 8.498846 8.809602 10.713112 13.283100 48 H 7.904880 7.330869 6.277378 7.993170 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055528 0.000000 43 H 10.456075 7.579689 0.000000 44 H 5.570317 4.163439 9.350216 0.000000 45 H 11.633140 9.333751 2.299871 10.316051 0.000000 46 H 8.415274 7.800378 4.763203 7.314289 4.292755 47 H 13.169176 11.201608 4.722875 11.469423 2.457479 48 H 10.449406 9.982952 6.317880 8.883964 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411668630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989959062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000002 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2803 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2803 2461. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 -0.000001862 -0.000001175 2 9 0.000000098 -0.000001272 -0.000000441 3 9 -0.000000014 0.000000956 -0.000000225 4 8 -0.000000052 0.000000833 0.000000256 5 7 0.000000187 -0.000000503 0.000001782 6 7 -0.000000005 -0.000000179 -0.000000690 7 7 0.000000011 0.000000263 0.000002033 8 7 0.000000104 -0.000000519 0.000002722 9 7 -0.000000071 0.000001190 0.000000358 10 6 0.000000036 0.000000028 0.000000064 11 6 0.000000011 -0.000000208 -0.000000998 12 6 0.000000007 -0.000000772 0.000000695 13 6 0.000000027 0.000000313 -0.000000076 14 6 -0.000000019 0.000000601 -0.000001706 15 6 0.000000116 -0.000000629 -0.000001011 16 6 -0.000000086 -0.000000366 -0.000000213 17 6 -0.000000078 0.000001187 0.000000001 18 6 -0.000000018 -0.000000729 -0.000000910 19 6 0.000000051 -0.000000163 -0.000000362 20 6 -0.000000170 0.000001441 0.000000005 21 6 -0.000000040 -0.000000893 0.000001873 22 6 0.000000159 -0.000001728 -0.000000925 23 6 -0.000000106 0.000000731 -0.000000171 24 6 0.000000021 -0.000000341 -0.000000569 25 6 -0.000000218 0.000000312 0.000002894 26 6 0.000000073 -0.000000805 -0.000000686 27 6 -0.000000009 0.000000503 -0.000000184 28 6 0.000000048 -0.000000418 -0.000000457 29 6 -0.000000059 0.000000893 0.000000099 30 6 -0.000000068 0.000000452 -0.000000106 31 6 -0.000000099 0.000000838 0.000000163 32 1 0.000000060 -0.000000747 -0.000001275 33 1 0.000000055 -0.000000773 0.000000800 34 1 0.000000145 -0.000001385 0.000000448 35 1 -0.000000067 0.000001156 -0.000001447 36 1 -0.000000066 0.000000928 -0.000001764 37 1 -0.000000036 0.000000384 -0.000002404 38 1 -0.000000104 0.000000994 0.000000939 39 1 -0.000000094 0.000001769 0.000000193 40 1 0.000000067 -0.000000724 -0.000000513 41 1 -0.000000150 0.000002163 0.000000107 42 1 0.000000132 -0.000001572 0.000001757 43 1 0.000000195 -0.000002287 -0.000000982 44 1 -0.000000060 0.000000800 0.000003312 45 1 0.000000113 -0.000001539 -0.000000974 46 1 -0.000000050 0.000000890 -0.000000034 47 1 0.000000062 -0.000000819 -0.000000582 48 1 -0.000000113 0.000001609 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000061 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= 6.37D-12 DEPred=-2.54D-11 R=-2.51D-01 Trust test=-2.51D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.95097750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -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 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.463632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716888 2.594886 2 9 0 -3.549007 -0.961852 1.776669 3 9 0 -6.994116 -0.947327 -1.385845 4 8 0 -0.814748 0.224922 -1.275986 5 7 0 -2.101892 2.015402 0.698684 6 7 0 1.550927 -1.060923 0.252288 7 7 0 -1.836200 2.723537 -0.423188 8 7 0 -3.642109 3.569107 0.631595 9 7 0 8.616245 1.014783 -1.665527 10 6 0 -1.510490 -0.227560 -0.142391 11 6 0 -0.881038 -1.589889 0.279212 12 6 0 -1.350814 0.812437 0.994237 13 6 0 -2.997669 -0.432028 -0.467444 14 6 0 -0.814500 -2.562930 -0.902297 15 6 0 0.484312 -1.420843 0.894327 16 6 0 -3.942816 -0.785159 0.493562 17 6 0 -3.470374 -0.263542 -1.768786 18 6 0 2.651575 -0.990981 1.079621 19 6 0 -5.287140 -0.963875 0.218998 20 6 0 -4.810642 -0.433409 -2.097494 21 6 0 -3.185546 2.525970 1.302939 22 6 0 2.407049 -1.309697 2.386689 23 6 0 -5.697945 -0.780507 -1.092132 24 6 0 3.945296 -0.575429 0.504096 25 6 0 -2.786473 3.642781 -0.416301 26 6 0 5.143787 -0.717353 1.213526 27 6 0 3.978005 -0.023388 -0.781865 28 6 0 6.346645 -0.308178 0.660827 29 6 0 5.176107 0.387204 -1.344900 30 6 0 6.366441 0.247988 -0.623218 31 6 0 7.610789 0.671996 -1.200494 32 1 0 -1.537713 -2.008208 1.047567 33 1 0 -0.294316 1.072317 1.085237 34 1 0 -1.710193 0.424354 1.946357 35 1 0 -0.148924 -2.172591 -1.672751 36 1 0 -1.807668 -2.710412 -1.333209 37 1 0 -0.435156 -3.531230 -0.567385 38 1 0 -0.997093 1.175207 -1.371450 39 1 0 -2.754330 0.001169 -2.537044 40 1 0 -5.985199 -1.234223 1.000783 41 1 0 -5.166154 -0.300262 -3.111868 42 1 0 -3.593489 2.113603 2.214414 43 1 0 3.090656 -1.315315 3.222503 44 1 0 -2.856929 4.391222 -1.192072 45 1 0 5.146228 -1.162908 2.202328 46 1 0 3.049902 0.079697 -1.331663 47 1 0 7.271340 -0.422529 1.214937 48 1 0 5.194720 0.816557 -2.340202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743269 4.676589 0.000000 4 O 4.605408 4.266533 6.290534 0.000000 5 N 5.066729 3.481413 6.087436 2.960047 0.000000 6 N 2.560455 5.323803 8.701388 3.096036 4.796471 7 N 5.960391 4.621166 6.403597 2.830848 1.353013 8 N 7.148896 4.674340 5.975299 4.776652 2.188782 9 N 9.351761 12.796450 15.735675 9.472025 11.021306 10 C 3.851079 2.894396 5.668721 1.404932 2.467397 11 C 2.836570 3.123278 6.368283 2.390936 3.829435 12 C 3.658206 2.931271 6.372474 2.405504 1.448654 13 C 5.009060 2.370808 4.132866 2.418774 2.855204 14 C 3.924386 4.149437 6.405595 2.812786 5.018131 15 C 1.746808 4.154138 7.832643 3.017675 4.305173 16 C 5.227562 1.353762 3.587325 3.733145 3.357711 17 C 6.243755 3.614426 3.609843 2.744776 3.626946 18 C 2.535818 6.239706 9.955892 4.363794 5.637278 19 C 6.533468 2.333978 2.342981 4.863178 4.387710 20 C 7.389967 4.108542 2.353320 4.132244 4.599197 21 C 5.931042 3.538563 5.813653 4.191223 1.341681 22 C 1.716823 5.997309 10.136332 5.113729 5.851170 23 C 7.488393 3.588989 1.339461 4.989018 4.894459 24 C 3.983695 7.611395 11.107697 5.144636 6.581699 25 C 7.093371 5.156862 6.301855 4.038380 2.088110 26 C 4.710918 8.714446 12.415245 6.526079 7.760985 27 C 4.967477 8.005168 11.027507 4.824552 6.581325 28 C 6.084588 9.979795 13.511968 7.437808 8.762319 29 C 6.286458 9.364387 12.243242 5.993449 7.732822 30 C 6.762838 10.273231 13.435582 7.210833 8.751219 31 C 8.194579 11.665076 14.695571 8.437728 9.987381 32 H 2.779034 2.381544 6.067891 3.302794 4.077924 33 H 3.339763 3.899863 7.421087 2.562089 2.075130 34 H 3.327037 2.309026 6.395696 3.350386 2.059502 35 H 4.385490 4.992490 6.959903 2.519686 5.193947 36 H 4.792728 3.970020 5.478182 3.099250 5.152521 37 H 3.834286 4.668229 7.096928 3.841209 5.928412 38 H 5.211167 4.581478 6.361576 0.972319 2.492381 39 H 6.448612 4.490774 4.494518 2.324287 3.866878 40 H 6.940278 2.571229 2.606956 5.834924 5.072613 41 H 8.342750 5.191403 2.596015 4.751948 5.410389 42 H 5.805423 3.106770 5.821977 4.844729 2.128836 43 H 2.454235 6.804447 11.093914 6.153123 6.665276 44 H 8.042157 6.160179 6.756772 4.640646 3.128827 45 H 4.446118 8.707968 12.661336 7.039743 8.055920 46 H 4.891286 7.368320 10.096534 3.867778 5.866024 47 H 6.788081 10.848332 14.510090 8.485795 9.698840 48 H 7.106962 9.826704 12.352725 6.131582 7.994536 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967688 2.255851 0.000000 9 N 7.609552 10.663810 12.730615 0.000000 10 C 3.197271 2.982266 4.422391 10.315721 0.000000 11 C 2.488973 4.473405 5.861990 10.038163 1.558813 12 C 3.532714 2.428374 3.602884 10.317827 1.548875 13 C 4.647930 3.362821 4.199080 11.764849 1.535959 14 C 3.030567 5.405566 6.924598 10.115409 2.552608 15 C 1.295926 4.929149 6.480431 8.866423 2.545181 16 C 5.505949 4.193950 4.366820 12.869789 2.575183 17 C 5.471199 3.661120 4.525541 12.154469 2.547077 18 C 1.378694 6.016328 7.784959 6.865582 4.404419 19 C 6.838837 5.091012 4.839865 14.169355 3.864693 20 C 6.810640 4.649400 4.983326 13.511667 3.841329 21 C 6.033560 2.199837 1.321850 12.262860 3.532240 22 C 2.313114 6.493654 7.967144 7.770314 4.786896 23 C 7.377821 5.257270 5.110464 14.437724 4.329265 24 C 2.456036 6.720769 8.646511 5.390158 5.504958 25 C 6.433109 1.322148 1.354853 11.768131 4.084447 26 C 3.735058 7.952281 9.793077 4.831895 6.808657 27 C 2.834900 6.440437 8.542249 4.834452 5.529393 28 C 4.871595 8.793482 10.714914 3.509022 7.898495 29 C 4.217820 7.448520 9.580812 3.511582 6.821623 30 C 5.066451 8.570394 10.619578 2.595381 7.905907 31 C 6.468037 9.698382 11.763397 1.159612 9.226403 32 H 3.327088 4.964034 5.975614 10.936279 2.141833 33 H 2.940993 2.716484 4.200889 9.325669 2.162367 34 H 3.963688 3.304068 3.917954 10.955803 2.197212 35 H 2.798406 5.327324 7.104889 9.326714 2.824714 36 H 4.063838 5.509696 6.830665 11.074542 2.769641 37 H 3.273959 6.411383 7.882695 10.188229 3.500171 38 H 3.758884 2.000157 4.091339 9.619172 1.934404 39 H 5.238670 3.566881 4.853721 11.448883 2.708103 40 H 7.575188 5.908109 5.357084 15.012308 4.726863 41 H 7.550850 5.240320 5.595377 13.920336 4.710303 42 H 6.355515 3.227543 2.150853 12.858419 3.921028 43 H 3.355244 7.340116 8.712090 7.736558 5.803126 44 H 7.158301 2.101010 2.148986 11.969053 4.924214 45 H 4.091362 8.411426 10.104159 5.634151 7.119303 46 H 2.461065 5.629316 7.798292 5.654204 4.722917 47 H 5.835868 9.773866 11.635154 3.488798 8.888244 48 H 4.850068 7.532951 9.720990 3.493038 7.133049 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081569 0.000000 15 C 1.507025 2.892267 3.867347 2.493819 0.000000 16 C 3.173015 3.085687 1.393390 3.859436 4.490454 17 C 3.557830 3.644799 1.394750 3.618239 4.906227 18 C 3.671335 4.390754 5.883859 4.291002 2.217237 19 C 4.450759 4.387589 2.448620 4.880449 5.828769 20 C 4.735817 4.804305 2.438019 4.683215 6.161377 21 C 4.826911 2.529374 3.452435 6.031734 5.404827 22 C 3.915543 4.534744 6.174735 4.771414 2.436475 23 C 5.073291 5.078184 2.793414 5.202029 6.525056 24 C 4.936923 5.496835 7.012077 5.346378 3.584050 25 C 5.612064 3.472979 4.080600 6.529603 6.168961 26 C 6.158959 6.675941 8.318076 6.586657 4.723081 27 C 5.214414 5.678860 6.994704 5.425116 4.119271 28 C 7.350361 7.785744 9.412998 7.668719 5.971556 29 C 6.575381 6.946444 8.261458 6.692276 5.504190 30 C 7.531143 7.905111 9.390061 7.716544 6.299792 31 C 8.911609 9.227507 10.690913 9.029904 7.717183 32 H 1.093884 2.827333 2.628893 2.152376 2.111176 33 H 2.842756 1.091791 3.461501 4.175631 2.618884 34 H 2.743000 1.089171 2.866604 4.223855 3.054075 35 H 2.164646 4.179445 3.549321 1.090393 2.748819 36 H 2.171201 4.246902 2.712321 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726859 38 H 3.222408 2.419338 2.720797 3.771884 3.750705 39 H 3.737913 3.885610 2.128408 3.606930 4.928006 40 H 5.167168 5.066200 3.424111 5.667742 6.473078 41 H 5.614693 5.714457 3.422377 5.379476 7.016628 42 H 4.981792 2.865564 3.745344 6.269499 5.555484 43 H 4.951031 5.405474 7.173815 5.815562 3.496365 44 H 6.468580 4.456012 4.879410 7.253669 7.021187 45 H 6.341027 6.897320 8.601450 6.865059 4.848799 46 H 4.564507 5.031204 6.130404 4.701216 3.713341 47 H 8.288521 8.712943 10.405914 8.628140 6.867544 48 H 7.040394 7.345918 8.495965 7.042672 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791233 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129553 2.423753 0.000000 21 C 3.491723 4.159086 6.818415 4.215524 4.791848 22 C 6.646793 7.273686 1.367406 8.001188 8.542297 23 C 2.365359 2.384782 8.629907 1.386162 1.385113 24 C 7.890907 7.762437 1.475679 9.245001 9.135365 25 C 4.666009 4.190023 7.299445 5.279983 4.851701 26 C 9.115334 9.127097 2.510762 10.481131 10.494481 27 C 8.058934 7.517316 2.482092 9.366384 8.896028 28 C 10.301869 10.113301 3.780893 11.660622 11.493871 29 C 9.375987 8.681289 3.761776 10.665399 10.048630 30 C 10.420910 9.916497 4.270238 11.746654 11.294466 31 C 11.767707 11.135096 5.705981 13.078517 12.502739 32 H 2.754505 3.835477 4.311137 3.979368 4.804526 33 H 4.136648 4.474071 3.596596 5.461203 5.726621 34 H 2.925431 4.168180 4.666843 4.207791 5.167328 35 H 4.583831 3.832196 4.100555 5.607226 4.993674 36 H 3.406251 2.990233 5.353787 4.191236 3.845351 37 H 4.579322 4.618842 4.323587 5.545400 5.575178 38 H 3.999824 2.888770 4.900295 5.050712 4.202135 39 H 3.348938 1.083057 6.579395 3.865515 2.147203 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838073 2.163536 8.897334 3.398483 1.083084 42 H 3.389127 4.640243 7.065906 4.039926 5.153764 43 H 7.562931 8.310615 2.211319 8.906853 9.566120 44 H 5.551166 4.730300 8.029466 6.047653 5.283356 45 H 9.255988 9.530186 2.741045 10.622071 10.870138 46 H 7.278566 6.543919 2.668203 8.543995 7.914412 47 H 11.243184 11.149542 4.656573 12.609535 12.527833 48 H 9.700014 8.750827 4.629251 10.935668 10.086059 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793882 8.835902 0.000000 24 C 7.817015 2.539588 9.776610 0.000000 25 C 2.088615 7.704314 5.338436 7.997321 0.000000 26 C 8.938956 3.035938 11.084368 1.399934 9.195441 27 C 7.884294 3.763273 9.710484 1.399827 7.702766 28 C 9.965308 4.416113 12.180645 2.421252 10.009202 29 C 9.027879 4.946909 10.939490 2.420815 8.652385 30 C 10.006984 5.211785 12.117223 2.794780 9.764388 31 C 11.236780 6.623738 13.388200 4.230548 10.841752 32 H 4.831080 4.224015 4.836641 5.693119 5.969589 33 H 3.243410 3.829509 6.113354 4.585532 3.882364 34 H 2.647157 4.489154 5.156188 5.921506 4.135070 35 H 6.336583 4.874078 5.750362 4.904307 6.507987 36 H 6.022252 5.793399 4.349357 6.405501 6.493215 37 H 6.910313 4.662606 5.961442 5.391957 7.551024 38 H 3.710289 5.646816 5.099102 5.568627 3.194231 39 H 4.615847 7.252679 3.371003 7.380108 4.214253 40 H 4.697702 8.506247 2.160709 9.964709 6.002095 41 H 5.603652 9.413102 2.143075 9.806602 5.336343 42 H 1.080393 6.910508 4.872150 8.184703 3.148066 43 H 7.604663 1.079786 9.805183 2.944075 8.506719 44 H 3.132449 8.545026 5.901537 8.591559 1.080254 45 H 9.156155 2.749298 11.340008 2.161333 9.637407 46 H 7.197651 4.021171 8.793301 2.144979 6.899038 47 H 10.864982 5.081476 13.177749 3.404591 10.970291 48 H 9.296420 5.885199 11.079641 3.404221 8.682649 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807076 6.140804 8.074822 7.519127 8.387943 33 H 5.726460 4.789506 6.796194 6.024987 6.925606 34 H 6.986958 6.324497 8.191570 7.632488 8.477371 35 H 6.201702 4.737541 7.149408 5.917431 7.029274 36 H 7.666868 6.402975 8.731536 7.639926 8.721942 37 H 6.497242 5.641538 7.608508 6.888028 7.781216 38 H 6.926348 5.151295 7.762800 6.223347 7.459304 39 H 8.772874 6.957413 9.651416 8.028827 9.322666 40 H 11.143013 10.193595 12.371236 11.519809 12.545809 41 H 11.188292 9.440404 12.115190 10.514616 11.810787 42 H 9.238836 8.418548 10.348184 9.620550 10.522969 43 H 2.934092 4.300166 4.263563 5.301778 5.288124 44 H 9.792646 8.146986 10.498732 8.976926 10.127218 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238659 3.322211 0.000000 34 H 9.840970 2.599025 1.779351 0.000000 35 H 8.278154 3.058740 4.261111 4.720130 0.000000 36 H 10.008278 2.496810 4.737948 4.537820 1.776506 37 H 9.099735 2.478568 4.893224 4.857084 1.774729 38 H 8.624273 4.034606 2.557302 3.475648 3.466688 39 H 10.472443 4.285697 4.507766 4.622791 3.501483 40 H 13.904322 4.514574 6.141124 4.681951 6.487714 41 H 12.955651 5.777852 6.575292 6.168823 5.545203 42 H 11.801511 4.751534 3.639212 2.544056 6.733984 43 H 6.629020 5.160644 4.661194 5.263378 5.932396 44 H 11.108818 6.907172 4.771610 5.186596 7.116741 45 H 4.584772 6.835427 5.986956 7.042402 6.638850 46 H 4.601056 5.573714 4.243877 5.789879 3.927038 47 H 2.673484 8.952195 7.713011 9.050973 8.152409 48 H 2.675299 8.048722 6.475227 8.136721 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969449 4.807582 0.000000 39 H 3.114171 4.662186 2.413474 0.000000 40 H 5.007835 6.207928 6.026113 4.947821 0.000000 41 H 4.500209 6.268643 4.752592 2.497634 4.296163 42 H 6.248672 7.041137 4.525514 5.267155 4.289651 43 H 6.833329 5.630709 6.634516 8.310800 9.344183 44 H 7.180117 8.307856 3.719398 4.592607 6.800023 45 H 7.953079 6.665742 7.481916 9.286310 11.196314 46 H 5.601847 5.076273 4.192838 5.928593 9.423361 47 H 9.703393 8.498869 8.809605 10.713120 13.283091 48 H 7.904870 7.330869 6.277393 7.993185 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055517 0.000000 43 H 10.456075 7.579678 0.000000 44 H 5.570292 4.163438 9.350231 0.000000 45 H 11.633145 9.333720 2.299861 10.316048 0.000000 46 H 8.415288 7.800389 4.763209 7.314327 4.292756 47 H 13.169185 11.201581 4.722870 11.469426 2.457479 48 H 10.449424 9.982959 6.317884 8.884002 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833014 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6421393930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5999683644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3362 3146. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000298 -0.000001845 -0.000001096 2 9 0.000000116 -0.000001344 -0.000000318 3 9 -0.000000158 0.000000915 -0.000000320 4 8 -0.000000018 0.000001022 0.000000426 5 7 -0.000000280 -0.000000404 0.000001321 6 7 -0.000000189 -0.000000241 -0.000000826 7 7 -0.000000233 0.000000173 0.000002099 8 7 0.000000016 -0.000000464 0.000002850 9 7 -0.000000043 0.000001146 0.000000256 10 6 -0.000000101 0.000000147 -0.000000211 11 6 0.000000117 -0.000000320 -0.000001074 12 6 0.000000073 -0.000000772 0.000000707 13 6 -0.000000128 0.000000283 0.000000157 14 6 -0.000000083 0.000000777 -0.000001539 15 6 -0.000000067 -0.000000585 -0.000001140 16 6 0.000000296 -0.000000303 -0.000000686 17 6 -0.000000095 0.000001271 0.000000131 18 6 0.000000358 -0.000000852 -0.000000520 19 6 -0.000000184 -0.000000253 -0.000000403 20 6 0.000000055 0.000001480 -0.000000040 21 6 0.000000145 -0.000000999 0.000002309 22 6 -0.000000003 -0.000001595 -0.000001070 23 6 -0.000000008 0.000000676 -0.000000023 24 6 0.000000022 -0.000000387 -0.000000540 25 6 0.000000437 0.000000343 0.000002602 26 6 -0.000000030 -0.000000931 -0.000000745 27 6 -0.000000018 0.000000584 0.000000070 28 6 0.000000160 -0.000000344 -0.000000878 29 6 0.000000150 0.000001041 0.000000083 30 6 0.000000044 0.000000355 0.000000027 31 6 -0.000000304 0.000000824 0.000000346 32 1 0.000000030 -0.000000784 -0.000001251 33 1 0.000000050 -0.000000768 0.000000862 34 1 0.000000090 -0.000001381 0.000000466 35 1 -0.000000103 0.000001150 -0.000001469 36 1 -0.000000074 0.000000901 -0.000001763 37 1 0.000000024 0.000000360 -0.000002421 38 1 -0.000000026 0.000000881 0.000000934 39 1 -0.000000236 0.000001790 0.000000226 40 1 0.000000066 -0.000000774 -0.000000493 41 1 -0.000000156 0.000002181 0.000000151 42 1 0.000000115 -0.000001678 0.000001746 43 1 0.000000134 -0.000002273 -0.000001030 44 1 -0.000000086 0.000000860 0.000003321 45 1 0.000000115 -0.000001610 -0.000001026 46 1 -0.000000153 0.000001000 -0.000000041 47 1 -0.000000002 -0.000000920 -0.000000646 48 1 -0.000000135 0.000001669 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000000929 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 0.000000117 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= -3.64D-12 DEPred=-1.46D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.80377524D-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= 2.86040968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24432 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60536 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89516 R20 2.84787 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61946 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61749 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 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-3.12982 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.861469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716852 2.594904 2 9 0 -3.549024 -0.961899 1.776655 3 9 0 -6.994103 -0.947394 -1.385894 4 8 0 -0.814746 0.224933 -1.275963 5 7 0 -2.101908 2.015409 0.698686 6 7 0 1.550924 -1.060914 0.252297 7 7 0 -1.836195 2.723539 -0.423184 8 7 0 -3.642073 3.569164 0.631608 9 7 0 8.616242 1.014742 -1.665565 10 6 0 -1.510498 -0.227556 -0.142379 11 6 0 -0.881040 -1.589882 0.279229 12 6 0 -1.350842 0.812439 0.994253 13 6 0 -2.997673 -0.432036 -0.467445 14 6 0 -0.814501 -2.562924 -0.902275 15 6 0 0.484310 -1.420826 0.894341 16 6 0 -3.942823 -0.785195 0.493545 17 6 0 -3.470369 -0.263540 -1.768790 18 6 0 2.651574 -0.990965 1.079628 19 6 0 -5.287142 -0.963931 0.218967 20 6 0 -4.810630 -0.433427 -2.097513 21 6 0 -3.185540 2.526012 1.302949 22 6 0 2.407048 -1.309663 2.386700 23 6 0 -5.697938 -0.780554 -1.092163 24 6 0 3.945295 -0.575422 0.504096 25 6 0 -2.786438 3.642815 -0.416291 26 6 0 5.143792 -0.717380 1.213508 27 6 0 3.977996 -0.023357 -0.781854 28 6 0 6.346650 -0.308215 0.660800 29 6 0 5.176098 0.387225 -1.344898 30 6 0 6.366438 0.247974 -0.623235 31 6 0 7.610787 0.671968 -1.200521 32 1 0 -1.537712 -2.008201 1.047587 33 1 0 -0.294345 1.072315 1.085278 34 1 0 -1.710244 0.424357 1.946365 35 1 0 -0.148939 -2.172580 -1.672739 36 1 0 -1.807671 -2.710423 -1.333177 37 1 0 -0.435139 -3.531219 -0.567365 38 1 0 -0.997089 1.175218 -1.371426 39 1 0 -2.754324 0.001191 -2.537040 40 1 0 -5.985202 -1.234302 1.000743 41 1 0 -5.166135 -0.300273 -3.111888 42 1 0 -3.593493 2.113653 2.214423 43 1 0 3.090657 -1.315269 3.222513 44 1 0 -2.856874 4.391259 -1.192060 45 1 0 5.146238 -1.162956 2.202300 46 1 0 3.049887 0.079754 -1.331639 47 1 0 7.271350 -0.422593 1.214895 48 1 0 5.194705 0.816596 -2.340192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743280 4.676590 0.000000 4 O 4.605394 4.266535 6.290539 0.000000 5 N 5.066724 3.481455 6.087466 2.960039 0.000000 6 N 2.560455 5.323809 8.701382 3.096027 4.796480 7 N 5.960372 4.621204 6.403637 2.830835 1.353012 8 N 7.148892 4.674433 5.975426 4.776661 2.188781 9 N 9.351761 12.796471 15.735662 9.472018 11.021332 10 C 3.851077 2.894397 5.668723 1.404931 2.467397 11 C 2.836572 3.123264 6.368278 2.390935 3.829437 12 C 3.658201 2.931284 6.372480 2.405503 1.448654 13 C 5.009065 2.370808 4.132867 2.418776 2.855214 14 C 3.924391 4.149405 6.405568 2.812791 5.018131 15 C 1.746809 4.154139 7.832641 3.017664 4.305174 16 C 5.227571 1.353763 3.587326 3.733147 3.357743 17 C 6.243759 3.614425 3.609843 2.744779 3.626945 18 C 2.535818 6.239720 9.955891 4.363782 5.637286 19 C 6.533478 2.333978 2.342982 4.863182 4.387746 20 C 7.389973 4.108541 2.353320 4.132247 4.599207 21 C 5.931046 3.538649 5.813740 4.191231 1.341681 22 C 1.716823 5.997323 10.136338 5.113712 5.851170 23 C 7.488402 3.588988 1.339461 4.989022 4.894485 24 C 3.983694 7.611411 11.107693 5.144625 6.581712 25 C 7.093356 5.156931 6.301951 4.038381 2.088110 26 C 4.710920 8.714469 12.415244 6.526071 7.761015 27 C 4.967475 8.005177 11.027496 4.824539 6.581322 28 C 6.084589 9.979819 13.511964 7.437802 8.762351 29 C 6.286456 9.364399 12.243229 5.993438 7.732825 30 C 6.762838 10.273249 13.435573 7.210825 8.751240 31 C 8.194579 11.665096 14.695560 8.437721 9.987405 32 H 2.779036 2.381525 6.067894 3.302795 4.077927 33 H 3.339732 3.899867 7.421096 2.562095 2.075130 34 H 3.327056 2.309030 6.395687 3.350386 2.059503 35 H 4.385502 4.992459 6.959859 2.519682 5.193939 36 H 4.792729 3.969974 5.478150 3.099272 5.152527 37 H 3.834291 4.668202 7.096911 3.841209 5.928414 38 H 5.211148 4.581490 6.361592 0.972319 2.492370 39 H 6.448616 4.490774 4.494516 2.324293 3.866865 40 H 6.940287 2.571227 2.606958 5.834927 5.072656 41 H 8.342755 5.191402 2.596014 4.751951 5.410392 42 H 5.805437 3.106870 5.822064 4.844739 2.128835 43 H 2.454235 6.804464 11.093923 6.153104 6.665273 44 H 8.042137 6.160248 6.756882 4.640647 3.128827 45 H 4.446121 8.707995 12.661338 7.039737 8.055960 46 H 4.891282 7.368321 10.096520 3.867760 5.866001 47 H 6.788084 10.848360 14.510088 8.485789 9.698881 48 H 7.106959 9.826712 12.352707 6.131570 7.994529 6 7 8 9 10 6 N 0.000000 7 N 5.123568 0.000000 8 N 6.967691 2.255850 0.000000 9 N 7.609550 10.663815 12.730607 0.000000 10 C 3.197274 2.982263 4.422415 10.315729 0.000000 11 C 2.488972 4.473400 5.862015 10.038160 1.558814 12 C 3.532733 2.428374 3.602885 10.317865 1.548874 13 C 4.647930 3.362833 4.199139 11.764849 1.535959 14 C 3.030563 5.405561 6.924628 10.115396 2.552606 15 C 1.295926 4.929137 6.480438 8.866421 2.545180 16 C 5.505950 4.193983 4.366916 12.869796 2.575183 17 C 5.471196 3.661123 4.525596 12.154457 2.547077 18 C 1.378695 6.016316 7.784953 6.865581 4.404422 19 C 6.838835 5.091054 4.839987 14.169358 3.864694 20 C 6.810633 4.649417 4.983409 13.511649 3.841329 21 C 6.033573 2.199837 1.321851 12.262874 3.532262 22 C 2.313115 6.493634 7.967131 7.770315 4.786895 23 C 7.377817 5.257305 5.110579 14.437715 4.329267 24 C 2.456036 6.720761 8.646502 5.390158 5.504963 25 C 6.433101 1.322148 1.354853 11.768116 4.084461 26 C 3.735056 7.952290 9.793084 4.831896 6.808666 27 C 2.834902 6.440412 8.542221 4.834451 5.529394 28 C 4.871592 8.793493 10.714920 3.509022 7.898504 29 C 4.217822 7.448502 9.580785 3.511580 6.821625 30 C 5.066450 8.570393 10.619568 2.595381 7.905914 31 C 6.468036 9.698385 11.763387 1.159612 9.226410 32 H 3.327088 4.964033 5.975648 10.936277 2.141834 33 H 2.941011 2.716486 4.200875 9.325718 2.162367 34 H 3.963725 3.304068 3.917954 10.955861 2.197212 35 H 2.798410 5.327308 7.104902 9.326707 2.824706 36 H 4.063837 5.509705 6.830712 11.074534 2.769646 37 H 3.273942 6.411376 7.882728 10.188194 3.500171 38 H 3.758875 2.000141 4.091340 9.619169 1.934405 39 H 5.238667 3.566865 4.853747 11.448866 2.708105 40 H 7.575186 5.908158 5.357220 15.012314 4.726864 41 H 7.550841 5.240331 5.595451 13.920310 4.710303 42 H 6.355537 3.227542 2.150855 12.858442 3.921051 43 H 3.355244 7.340093 8.712068 7.736559 5.803124 44 H 7.158286 2.101011 2.148987 11.969021 4.924228 45 H 4.091358 8.411444 10.104180 5.634153 7.119314 46 H 2.461070 5.629271 7.798246 5.654203 4.722911 47 H 5.835865 9.773885 11.635169 3.488799 8.888255 48 H 4.850070 7.532922 9.720950 3.493036 7.133049 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532055 3.908652 3.081558 0.000000 15 C 1.507025 2.892273 3.867347 2.493818 0.000000 16 C 3.173006 3.085694 1.393389 3.859409 4.490454 17 C 3.557834 3.644795 1.394751 3.618238 4.906227 18 C 3.671335 4.390773 5.883862 4.290999 2.217238 19 C 4.450750 4.387598 2.448621 4.880418 5.828769 20 C 4.735818 4.804304 2.438019 4.683204 6.161375 21 C 4.826935 2.529376 3.452483 6.031759 5.404840 22 C 3.915543 4.534751 6.174738 4.771415 2.436476 23 C 5.073286 5.078189 2.793415 5.202005 6.525055 24 C 4.936922 5.496861 7.012079 5.346373 3.584050 25 C 5.612076 3.472981 4.080643 6.529618 6.168956 26 C 6.158956 6.675979 8.318081 6.586640 4.723079 27 C 5.214416 5.678876 6.994700 5.425121 4.119271 28 C 7.350358 7.785785 9.413003 7.668703 5.971555 29 C 6.575383 6.946466 8.261455 6.692277 5.504190 30 C 7.531142 7.905145 9.390062 7.716535 6.299791 31 C 8.911608 9.227544 10.690914 9.029892 7.717182 32 H 1.093884 2.827326 2.628898 2.152374 2.111176 33 H 2.842748 1.091791 3.461503 4.175631 2.618877 34 H 2.743005 1.089171 2.866594 4.223856 3.054099 35 H 2.164646 4.179445 3.549298 1.090393 2.748825 36 H 2.171201 4.246902 2.712313 1.092620 3.446458 37 H 2.164334 4.705797 4.022623 1.092554 2.726853 38 H 3.222407 2.419337 2.720805 3.771889 3.750692 39 H 3.737924 3.885604 2.128409 3.606946 4.928008 40 H 5.167155 5.066210 3.424111 5.667703 6.473075 41 H 5.614695 5.714454 3.422377 5.379470 7.016626 42 H 4.981821 2.865564 3.745391 6.269528 5.555505 43 H 4.951031 5.405479 7.173818 5.815564 3.496366 44 H 6.468590 4.456014 4.879454 7.253684 7.021177 45 H 6.341021 6.897363 8.601458 6.865036 4.848796 46 H 4.564512 5.031205 6.130395 4.701234 3.713343 47 H 8.288516 8.712990 10.405921 8.628118 6.867542 48 H 7.040397 7.345933 8.495959 7.042679 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623587 6.791230 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755070 1.390403 8.129549 2.423753 0.000000 21 C 3.491805 4.159124 6.818423 4.215620 4.791904 22 C 6.646802 7.273685 1.367405 8.001198 8.542297 23 C 2.365358 2.384783 8.629907 1.386161 1.385113 24 C 7.890914 7.762432 1.475678 9.245005 9.135357 25 C 4.666080 4.190063 7.299429 5.280074 4.851764 26 C 9.115346 9.127093 2.510762 10.481140 10.494475 27 C 8.058934 7.517305 2.482091 9.366382 8.896014 28 C 10.301880 10.113296 3.780893 11.660630 11.493862 29 C 9.375989 8.681276 3.761775 10.665396 10.048613 30 C 10.420917 9.916487 4.270238 11.746657 11.294453 31 C 11.767714 11.135085 5.705981 13.078520 12.502723 32 H 2.754499 3.835490 4.311138 3.979364 4.804535 33 H 4.136651 4.474074 3.596609 5.461210 5.726626 34 H 2.925425 4.168167 4.666886 4.207785 5.167314 35 H 4.583796 3.832174 4.100562 5.607185 4.993641 36 H 3.406214 2.990243 5.353787 4.191193 3.845345 37 H 4.579304 4.618849 4.323572 5.545378 5.575176 38 H 3.999836 2.888777 4.900281 5.050729 4.202146 39 H 3.348937 1.083056 6.579391 3.865514 2.147201 40 H 2.151803 3.864851 8.640563 1.082387 3.408843 41 H 3.838071 2.163535 8.897327 3.398482 1.083084 42 H 3.389214 4.640280 7.065923 4.040027 5.153817 43 H 7.562942 8.310614 2.211318 8.906865 9.566121 44 H 5.551237 4.730344 8.029440 6.047749 5.283428 45 H 9.256003 9.530185 2.741044 10.622083 10.870135 46 H 7.278560 6.543904 2.668202 8.543987 7.914395 47 H 11.243198 11.149538 4.656573 12.609545 12.527825 48 H 9.700012 8.750811 4.629251 10.935661 10.086039 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793963 8.835907 0.000000 24 C 7.817024 2.539588 9.776607 0.000000 25 C 2.088617 7.704290 5.338523 7.997303 0.000000 26 C 8.938980 3.035942 11.084368 1.399933 9.195439 27 C 7.884284 3.763269 9.710476 1.399827 7.702728 28 C 9.965332 4.416117 12.180643 2.421252 10.009198 29 C 9.027873 4.946906 10.939480 2.420815 8.652349 30 C 10.006994 5.211785 12.117216 2.794780 9.764369 31 C 11.236793 6.623738 13.388193 4.230548 10.841735 32 H 4.831111 4.224016 4.836644 5.693118 5.969609 33 H 3.243397 3.829497 6.113361 4.585560 3.882358 34 H 2.647156 4.489189 5.156178 5.921555 4.135070 35 H 6.336595 4.874089 5.750321 4.904312 6.507986 36 H 6.022286 5.793399 4.349328 6.405499 6.493250 37 H 6.910342 4.662600 5.961428 5.391935 7.551039 38 H 3.710289 5.646795 5.099118 5.568616 3.194227 39 H 4.615862 7.252676 3.371002 7.380100 4.214265 40 H 4.697808 8.506258 2.160709 9.964715 6.002195 41 H 5.603698 9.413099 2.143075 9.806589 5.336398 42 H 1.080393 6.910519 4.872231 8.184721 3.148068 43 H 7.604658 1.079786 9.805190 2.944074 8.506688 44 H 3.132450 8.544994 5.901633 8.591529 1.080254 45 H 9.156192 2.749307 11.340012 2.161333 9.637417 46 H 7.197624 4.021165 8.793288 2.144979 6.898982 47 H 10.865016 5.081481 13.177749 3.404590 10.970296 48 H 9.296402 5.885194 11.079627 3.404221 8.682601 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399458 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074820 7.519128 8.387941 33 H 5.726499 4.789528 6.796239 6.025019 6.925647 34 H 6.987020 6.324532 8.191634 7.632528 8.477426 35 H 6.201695 4.737555 7.149401 5.917440 7.029273 36 H 7.666855 6.402986 8.731523 7.639934 8.721938 37 H 6.497205 5.641530 7.608469 6.888014 7.781187 38 H 6.926344 5.151277 7.762797 6.223333 7.459297 39 H 8.772867 6.957400 9.651406 8.028811 9.322653 40 H 11.143024 10.193594 12.371248 11.519809 12.545815 41 H 11.188280 9.440385 12.115174 10.514594 11.810767 42 H 9.238871 8.418547 10.348219 9.620553 10.522989 43 H 2.934099 4.300159 4.263569 5.301773 5.288124 44 H 9.792631 8.146936 10.498714 8.976875 10.127185 45 H 1.084553 3.401273 2.132556 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084054 3.405646 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238705 3.322192 0.000000 34 H 9.841027 2.599020 1.779351 0.000000 35 H 8.278151 3.058740 4.261120 4.720135 0.000000 36 H 10.008272 2.496804 4.737952 4.537811 1.776506 37 H 9.099702 2.478573 4.893217 4.857089 1.774728 38 H 8.624268 4.034607 2.557309 3.475646 3.466684 39 H 10.472428 4.285715 4.507769 4.622780 3.501475 40 H 13.904328 4.514563 6.141130 4.681946 6.487669 41 H 12.955628 5.777863 6.575297 6.168808 5.545173 42 H 11.801533 4.751570 3.639193 2.544053 6.734002 43 H 6.629021 5.160645 4.661178 5.263412 5.932408 44 H 11.108786 6.907192 4.771605 5.186597 7.116738 45 H 4.584772 6.835422 5.986997 7.042472 6.638838 46 H 4.601056 5.573718 4.243884 5.789897 3.927066 47 H 2.673484 8.952190 7.713060 9.051044 8.152396 48 H 2.675298 8.048724 6.475254 8.136752 6.159155 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969472 4.807582 0.000000 39 H 3.114208 4.662205 2.413476 0.000000 40 H 5.007782 6.207897 6.026130 4.947820 0.000000 41 H 4.500213 6.268647 4.752601 2.497631 4.296163 42 H 6.248707 7.041174 4.525515 5.267172 4.289766 43 H 6.833329 5.630706 6.634492 8.310796 9.344198 44 H 7.180156 8.307870 3.719395 4.592623 6.800130 45 H 7.953057 6.665695 7.481915 9.286305 11.196329 46 H 5.601872 5.076283 4.192808 5.928577 9.423353 47 H 9.703374 8.498822 8.809605 10.713111 13.283106 48 H 7.904886 7.330863 6.277375 7.993166 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055562 0.000000 43 H 10.456073 7.579685 0.000000 44 H 5.570359 4.163440 9.350191 0.000000 45 H 11.633136 9.333767 2.299880 10.316046 0.000000 46 H 8.415267 7.800372 4.763199 7.314259 4.292755 47 H 13.169170 11.201625 4.722880 11.469417 2.457480 48 H 10.449398 9.982951 6.317876 8.883938 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832981 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6394172973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5972464742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000003 -0.000004 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3413 3123. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1277 574. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000231 -0.000001756 -0.000001483 2 9 -0.000000033 -0.000001179 -0.000000728 3 9 -0.000000006 0.000000931 -0.000000139 4 8 -0.000000126 0.000000635 -0.000000037 5 7 0.000000447 -0.000000765 0.000002122 6 7 0.000000411 -0.000000199 -0.000000623 7 7 0.000000337 0.000000521 0.000002058 8 7 0.000000159 -0.000000338 0.000002844 9 7 -0.000000110 0.000001249 0.000000436 10 6 0.000000022 -0.000000011 0.000000363 11 6 -0.000000184 0.000000026 -0.000000856 12 6 0.000000023 -0.000000663 0.000000610 13 6 0.000000086 0.000000427 -0.000000801 14 6 0.000000058 0.000000272 -0.000002069 15 6 0.000000313 -0.000000779 -0.000000485 16 6 -0.000000264 -0.000000503 0.000000650 17 6 -0.000000031 0.000001207 0.000000099 18 6 -0.000000603 -0.000000606 -0.000001248 19 6 0.000000427 -0.000000148 -0.000000151 20 6 -0.000000370 0.000001421 0.000000119 21 6 -0.000000140 -0.000001083 0.000001405 22 6 0.000000412 -0.000001926 -0.000000707 23 6 0.000000001 0.000000912 -0.000000680 24 6 0.000000116 -0.000000326 -0.000000474 25 6 -0.000000809 0.000000103 0.000003024 26 6 0.000000424 -0.000000820 -0.000000613 27 6 -0.000000113 0.000000670 -0.000000681 28 6 -0.000000287 -0.000000767 0.000000068 29 6 -0.000000230 0.000000832 0.000000267 30 6 0.000000135 0.000000723 -0.000000454 31 6 -0.000000131 0.000000711 0.000000081 32 1 0.000000170 -0.000000752 -0.000001291 33 1 0.000000072 -0.000000842 0.000000826 34 1 0.000000049 -0.000001420 0.000000483 35 1 -0.000000054 0.000001199 -0.000001433 36 1 -0.000000001 0.000000950 -0.000001707 37 1 -0.000000094 0.000000443 -0.000002370 38 1 -0.000000169 0.000001031 0.000000984 39 1 0.000000057 0.000001786 0.000000244 40 1 0.000000002 -0.000000741 -0.000000476 41 1 -0.000000168 0.000002173 0.000000091 42 1 0.000000070 -0.000001345 0.000001719 43 1 0.000000238 -0.000002271 -0.000001009 44 1 -0.000000022 0.000000798 0.000003321 45 1 0.000000105 -0.000001537 -0.000001047 46 1 0.000000052 0.000000900 0.000000040 47 1 0.000000151 -0.000000840 -0.000000543 48 1 -0.000000160 0.000001695 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000000945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000136 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= 2.27D-11 DEPred=-6.86D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35139 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.42095293D-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: 0.52708 0.47292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24432 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60536 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89516 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61946 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61749 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 -0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A77 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 -0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 0.00000 3.12239 D5 -2.83085 0.00000 -0.00000 0.00000 -0.00000 -2.83085 D6 -0.74549 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 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.069409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716865 2.594899 2 9 0 -3.549018 -0.961877 1.776662 3 9 0 -6.994107 -0.947363 -1.385875 4 8 0 -0.814747 0.224927 -1.275971 5 7 0 -2.101902 2.015406 0.698685 6 7 0 1.550926 -1.060918 0.252294 7 7 0 -1.836195 2.723540 -0.423184 8 7 0 -3.642093 3.569136 0.631597 9 7 0 8.616242 1.014760 -1.665551 10 6 0 -1.510494 -0.227558 -0.142382 11 6 0 -0.881039 -1.589885 0.279224 12 6 0 -1.350831 0.812438 0.994248 13 6 0 -2.997671 -0.432033 -0.467444 14 6 0 -0.814500 -2.562927 -0.902282 15 6 0 0.484312 -1.420833 0.894338 16 6 0 -3.942821 -0.785179 0.493553 17 6 0 -3.470369 -0.263541 -1.768788 18 6 0 2.651575 -0.990971 1.079626 19 6 0 -5.287141 -0.963905 0.218979 20 6 0 -4.810633 -0.433419 -2.097506 21 6 0 -3.185548 2.525990 1.302940 22 6 0 2.407050 -1.309676 2.386696 23 6 0 -5.697940 -0.780532 -1.092151 24 6 0 3.945296 -0.575425 0.504096 25 6 0 -2.786453 3.642800 -0.416296 26 6 0 5.143791 -0.717374 1.213512 27 6 0 3.977999 -0.023365 -0.781857 28 6 0 6.346649 -0.308205 0.660808 29 6 0 5.176100 0.387221 -1.344898 30 6 0 6.366439 0.247980 -0.623229 31 6 0 7.610787 0.671979 -1.200512 32 1 0 -1.537711 -2.008204 1.047582 33 1 0 -0.294334 1.072316 1.085263 34 1 0 -1.710224 0.424356 1.946363 35 1 0 -0.148930 -2.172586 -1.672741 36 1 0 -1.807669 -2.710419 -1.333188 37 1 0 -0.435146 -3.531224 -0.567370 38 1 0 -0.997090 1.175212 -1.371435 39 1 0 -2.754324 0.001181 -2.537041 40 1 0 -5.985202 -1.234266 1.000759 41 1 0 -5.166140 -0.300267 -3.111881 42 1 0 -3.593501 2.113627 2.214413 43 1 0 3.090659 -1.315287 3.222510 44 1 0 -2.856896 4.391244 -1.192066 45 1 0 5.146236 -1.162945 2.202307 46 1 0 3.049891 0.079739 -1.331646 47 1 0 7.271347 -0.422576 1.214907 48 1 0 5.194709 0.816588 -2.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443029 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066726 3.481436 6.087452 2.960043 0.000000 6 N 2.560455 5.323808 8.701384 3.096030 4.796477 7 N 5.960379 4.621189 6.403621 2.830843 1.353013 8 N 7.148895 4.674390 5.975363 4.776655 2.188781 9 N 9.351761 12.796464 15.735665 9.472020 11.021322 10 C 3.851077 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368281 2.390935 3.829436 12 C 3.658203 2.931278 6.372476 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855209 14 C 3.924389 4.149420 6.405580 2.812788 5.018131 15 C 1.746808 4.154141 7.832643 3.017668 4.305174 16 C 5.227569 1.353762 3.587325 3.733146 3.357728 17 C 6.243757 3.614426 3.609843 2.744777 3.626944 18 C 2.535818 6.239716 9.955892 4.363786 5.637283 19 C 6.533476 2.333978 2.342982 4.863179 4.387729 20 C 7.389971 4.108542 2.353320 4.132245 4.599201 21 C 5.931046 3.538607 5.813693 4.191226 1.341681 22 C 1.716823 5.997321 10.136337 5.113718 5.851171 23 C 7.488400 3.588989 1.339461 4.989019 4.894472 24 C 3.983694 7.611407 11.107694 5.144629 6.581708 25 C 7.093363 5.156900 6.301907 4.038381 2.088110 26 C 4.710919 8.714463 12.415245 6.526074 7.761006 27 C 4.967476 8.005174 11.027499 4.824542 6.581322 28 C 6.084588 9.979812 13.511965 7.437804 8.762341 29 C 6.286457 9.364395 12.243233 5.993441 7.732822 30 C 6.762838 10.273243 13.435575 7.210828 8.751232 31 C 8.194578 11.665089 14.695563 8.437723 9.987396 32 H 2.779035 2.381536 6.067896 3.302795 4.077926 33 H 3.339744 3.899865 7.421091 2.562094 2.075130 34 H 3.327049 2.309027 6.395690 3.350386 2.059502 35 H 4.385496 4.992474 6.959879 2.519684 5.193943 36 H 4.792729 3.969995 5.478165 3.099262 5.152524 37 H 3.834289 4.668215 7.096919 3.841209 5.928413 38 H 5.211155 4.581485 6.361584 0.972319 2.492375 39 H 6.448613 4.490774 4.494517 2.324288 3.866870 40 H 6.940286 2.571228 2.606957 5.834925 5.072636 41 H 8.342753 5.191402 2.596015 4.751949 5.410389 42 H 5.805435 3.106820 5.822015 4.844733 2.128836 43 H 2.454235 6.804461 11.093921 6.153112 6.665275 44 H 8.042145 6.160218 6.756833 4.640647 3.128827 45 H 4.446120 8.707988 12.661337 7.039739 8.055948 46 H 4.891283 7.368320 10.096524 3.867765 5.866006 47 H 6.788083 10.848351 14.510089 8.485791 9.698869 48 H 7.106960 9.826709 12.352712 6.131573 7.994529 6 7 8 9 10 6 N 0.000000 7 N 5.123571 0.000000 8 N 6.967691 2.255850 0.000000 9 N 7.609551 10.663810 12.730613 0.000000 10 C 3.197273 2.982267 4.422403 10.315725 0.000000 11 C 2.488973 4.473403 5.862003 10.038161 1.558814 12 C 3.532726 2.428374 3.602885 10.317850 1.548875 13 C 4.647930 3.362830 4.199110 11.764848 1.535959 14 C 3.030564 5.405565 6.924613 10.115400 2.552607 15 C 1.295926 4.929142 6.480435 8.866422 2.545180 16 C 5.505951 4.193970 4.366869 12.869793 2.575183 17 C 5.471196 3.661124 4.525566 12.154459 2.547076 18 C 1.378694 6.016320 7.784957 6.865581 4.404421 19 C 6.838837 5.091037 4.839927 14.169356 3.864693 20 C 6.810635 4.649412 4.983366 13.511654 3.841328 21 C 6.033569 2.199837 1.321850 12.262872 3.532250 22 C 2.313115 6.493642 7.967140 7.770314 4.786896 23 C 7.377818 5.257292 5.110521 14.437717 4.329266 24 C 2.456036 6.720763 8.646508 5.390157 5.504960 25 C 6.433104 1.322148 1.354853 11.768122 4.084455 26 C 3.735056 7.952288 9.793087 4.831895 6.808663 27 C 2.834902 6.440418 8.542231 4.834451 5.529393 28 C 4.871593 8.793489 10.714923 3.509022 7.898501 29 C 4.217821 7.448506 9.580796 3.511581 6.821623 30 C 5.066451 8.570392 10.619575 2.595381 7.905911 31 C 6.468036 9.698382 11.763394 1.159612 9.226407 32 H 3.327088 4.964036 5.975633 10.936277 2.141834 33 H 2.941004 2.716484 4.200882 9.325699 2.162367 34 H 3.963711 3.304068 3.917954 10.955839 2.197212 35 H 2.798407 5.327317 7.104895 9.326707 2.824710 36 H 4.063836 5.509703 6.830688 11.074535 2.769644 37 H 3.273949 6.411381 7.882712 10.188208 3.500171 38 H 3.758877 2.000150 4.091338 9.619168 1.934404 39 H 5.238666 3.566874 4.853731 11.448869 2.708103 40 H 7.575188 5.908138 5.357155 15.012311 4.726863 41 H 7.550844 5.240328 5.595411 13.920317 4.710303 42 H 6.355530 3.227542 2.150854 12.858439 3.921039 43 H 3.355244 7.340102 8.712081 7.736558 5.803125 44 H 7.158292 2.101011 2.148986 11.969033 4.924223 45 H 4.091358 8.411440 10.104180 5.634152 7.119310 46 H 2.461069 5.629283 7.798260 5.654204 4.722912 47 H 5.835865 9.773879 11.635171 3.488798 8.888251 48 H 4.850070 7.532928 9.720963 3.493036 7.133048 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859422 4.490455 17 C 3.557833 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390766 5.883861 4.290999 2.217237 19 C 4.450755 4.387593 2.448620 4.880432 5.828770 20 C 4.735818 4.804303 2.438019 4.683209 6.161376 21 C 4.826923 2.529375 3.452457 6.031745 5.404835 22 C 3.915543 4.534749 6.174738 4.771414 2.436475 23 C 5.073289 5.078185 2.793414 5.202016 6.525056 24 C 4.936922 5.496851 7.012078 5.346374 3.584050 25 C 5.612071 3.472981 4.080624 6.529612 6.168958 26 C 6.158957 6.675966 8.318079 6.586644 4.723079 27 C 5.214415 5.678868 6.994701 5.425119 4.119271 28 C 7.350359 7.785770 9.413001 7.668707 5.971555 29 C 6.575382 6.946456 8.261455 6.692277 5.504190 30 C 7.531142 7.905132 9.390061 7.716537 6.299791 31 C 8.911608 9.227529 10.690913 9.029896 7.717182 32 H 1.093884 2.827329 2.628898 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175631 2.618880 34 H 2.743003 1.089171 2.866598 4.223856 3.054090 35 H 2.164646 4.179445 3.549308 1.090393 2.748822 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419337 2.720802 3.771887 3.750697 39 H 3.737919 3.885605 2.128408 3.606938 4.928005 40 H 5.167161 5.066205 3.424111 5.667721 6.473078 41 H 5.614695 5.714454 3.422377 5.379473 7.016627 42 H 4.981807 2.865565 3.745364 6.269513 5.555498 43 H 4.951032 5.405478 7.173817 5.815563 3.496365 44 H 6.468586 4.456013 4.879435 7.253678 7.021181 45 H 6.341022 6.897349 8.601455 6.865041 4.848797 46 H 4.564511 5.031201 6.130397 4.701229 3.713343 47 H 8.288517 8.712974 10.405918 8.628124 6.867542 48 H 7.040396 7.345925 8.495960 7.042677 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791230 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491763 4.159101 6.818423 4.215570 4.791872 22 C 6.646800 7.273685 1.367406 8.001196 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890912 7.762432 1.475678 9.245004 9.135359 25 C 4.666048 4.190044 7.299436 5.280033 4.851734 26 C 9.115342 9.127094 2.510762 10.481137 10.494477 27 C 8.058934 7.517307 2.482092 9.366382 8.896018 28 C 10.301876 10.113296 3.780892 11.660627 11.493864 29 C 9.375988 8.681279 3.761775 10.665396 10.048618 30 C 10.420915 9.916489 4.270238 11.746656 11.294456 31 C 11.767711 11.135087 5.705981 13.078518 12.502727 32 H 2.754504 3.835486 4.311137 3.979368 4.804534 33 H 4.136649 4.474072 3.596605 5.461206 5.726623 34 H 2.925426 4.168172 4.666870 4.207786 5.167319 35 H 4.583812 3.832184 4.100557 5.607203 4.993656 36 H 3.406231 2.990239 5.353786 4.191213 3.845349 37 H 4.579313 4.618846 4.323578 5.545389 5.575177 38 H 3.999830 2.888773 4.900286 5.050721 4.202141 39 H 3.348938 1.083057 6.579390 3.865514 2.147202 40 H 2.151803 3.864851 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398482 1.083084 42 H 3.389168 4.640256 7.065921 4.039973 5.153785 43 H 7.562940 8.310614 2.211318 8.906862 9.566121 44 H 5.551206 4.730325 8.029450 6.047707 5.283396 45 H 9.255998 9.530184 2.741044 10.622079 10.870136 46 H 7.278561 6.543908 2.668203 8.543989 7.914399 47 H 11.243194 11.149538 4.656573 12.609542 12.527827 48 H 9.700012 8.750815 4.629251 10.935662 10.086044 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793919 8.835906 0.000000 24 C 7.817024 2.539588 9.776608 0.000000 25 C 2.088616 7.704302 5.338483 7.997311 0.000000 26 C 8.938977 3.035941 11.084368 1.399933 9.195443 27 C 7.884288 3.763271 9.710478 1.399827 7.702741 28 C 9.965329 4.416115 12.180643 2.421252 10.009203 29 C 9.027876 4.946907 10.939482 2.420815 8.652361 30 C 10.006994 5.211785 12.117218 2.794780 9.764377 31 C 11.236791 6.623737 13.388194 4.230547 10.841742 32 H 4.831096 4.224016 4.836645 5.693118 5.969601 33 H 3.243404 3.829503 6.113357 4.585549 3.882361 34 H 2.647156 4.489177 5.156181 5.921537 4.135070 35 H 6.336588 4.874082 5.750339 4.904307 6.507987 36 H 6.022267 5.793399 4.349341 6.405498 6.493234 37 H 6.910327 4.662602 5.961435 5.391944 7.551032 38 H 3.710288 5.646803 5.099110 5.568619 3.194229 39 H 4.615850 7.252676 3.371002 7.380101 4.214259 40 H 4.697754 8.506257 2.160709 9.964714 6.002150 41 H 5.603670 9.413100 2.143075 9.806593 5.336372 42 H 1.080393 6.910521 4.872185 8.184719 3.148067 43 H 7.604665 1.079786 9.805189 2.944074 8.506702 44 H 3.132450 8.545008 5.901591 8.591541 1.080254 45 H 9.156185 2.749303 11.340011 2.161333 9.637418 46 H 7.197631 4.021167 8.793291 2.144979 6.898999 47 H 10.865011 5.081479 13.177749 3.404590 10.970299 48 H 9.296408 5.885196 11.079630 3.404221 8.682615 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726486 4.789518 6.796223 6.025005 6.925632 34 H 6.986998 6.324517 8.191611 7.632512 8.477405 35 H 6.201694 4.737549 7.149399 5.917435 7.029271 36 H 7.666858 6.402981 8.731526 7.639930 8.721938 37 H 6.497217 5.641536 7.608483 6.888022 7.781199 38 H 6.926345 5.151281 7.762798 6.223336 7.459298 39 H 8.772867 6.957402 9.651407 8.028814 9.322655 40 H 11.143022 10.193595 12.371244 11.519809 12.545813 41 H 11.188284 9.440390 12.115178 10.514600 11.810772 42 H 9.238866 8.418549 10.348213 9.620554 10.522987 43 H 2.934097 4.300161 4.263567 5.301774 5.288123 44 H 9.792640 8.146953 10.498724 8.976892 10.127197 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238687 3.322200 0.000000 34 H 9.841005 2.599023 1.779351 0.000000 35 H 8.278150 3.058740 4.261117 4.720133 0.000000 36 H 10.008273 2.496807 4.737950 4.537815 1.776506 37 H 9.099715 2.478570 4.893220 4.857087 1.774729 38 H 8.624268 4.034607 2.557307 3.475647 3.466686 39 H 10.472430 4.285708 4.507767 4.622783 3.501478 40 H 13.904326 4.514571 6.141127 4.681947 6.487689 41 H 12.955634 5.777860 6.575294 6.168813 5.545186 42 H 11.801530 4.751553 3.639204 2.544055 6.733992 43 H 6.629020 5.160645 4.661185 5.263400 5.932401 44 H 11.108798 6.907185 4.771607 5.186597 7.116740 45 H 4.584772 6.835423 5.986984 7.042448 6.638837 46 H 4.601056 5.573717 4.243878 5.789887 3.927056 47 H 2.673484 8.952191 7.713044 9.051019 8.152396 48 H 2.675298 8.048724 6.475241 8.136738 6.159150 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807582 0.000000 39 H 3.114191 4.662196 2.413474 0.000000 40 H 5.007806 6.207912 6.026122 4.947820 0.000000 41 H 4.500212 6.268646 4.752596 2.497633 4.296163 42 H 6.248687 7.041155 4.525514 5.267158 4.289706 43 H 6.833329 5.630708 6.634501 8.310796 9.344195 44 H 7.180139 8.307865 3.719397 4.592617 6.800083 45 H 7.953062 6.665709 7.481916 9.286304 11.196326 46 H 5.601863 5.076284 4.192815 5.928580 9.423355 47 H 9.703378 8.498838 8.809605 10.713112 13.283102 48 H 7.904880 7.330869 6.277378 7.993169 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456074 7.579690 0.000000 44 H 5.570329 4.163439 9.350208 0.000000 45 H 11.633138 9.333759 2.299874 10.316051 0.000000 46 H 8.415273 7.800377 4.763202 7.314280 4.292755 47 H 13.169174 11.201619 4.722876 11.469425 2.457479 48 H 10.449405 9.982954 6.317878 8.883958 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832996 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407133125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985423870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2803 2461. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000186 -0.000001838 -0.000001145 2 9 0.000000124 -0.000001298 -0.000000395 3 9 -0.000000000 0.000000931 -0.000000228 4 8 -0.000000050 0.000000974 0.000000286 5 7 0.000000083 -0.000000569 0.000001412 6 7 0.000000110 -0.000000203 -0.000000854 7 7 -0.000000111 0.000000177 0.000002042 8 7 -0.000000018 -0.000000317 0.000002864 9 7 -0.000000081 0.000001136 0.000000339 10 6 -0.000000031 0.000000149 -0.000000037 11 6 -0.000000018 -0.000000256 -0.000001025 12 6 0.000000010 -0.000000699 0.000000709 13 6 -0.000000001 0.000000299 -0.000000056 14 6 -0.000000035 0.000000587 -0.000001724 15 6 -0.000000045 -0.000000680 -0.000000898 16 6 -0.000000024 -0.000000378 -0.000000382 17 6 -0.000000138 0.000001254 0.000000036 18 6 0.000000098 -0.000000794 -0.000000652 19 6 0.000000058 -0.000000229 -0.000000326 20 6 -0.000000060 0.000001477 0.000000019 21 6 0.000000090 -0.000000911 0.000002107 22 6 0.000000118 -0.000001645 -0.000001032 23 6 -0.000000145 0.000000718 -0.000000193 24 6 0.000000022 -0.000000373 -0.000000501 25 6 0.000000084 0.000000187 0.000002796 26 6 0.000000006 -0.000000879 -0.000000680 27 6 -0.000000047 0.000000558 -0.000000161 28 6 0.000000066 -0.000000567 -0.000000318 29 6 -0.000000243 0.000000984 -0.000000008 30 6 -0.000000087 0.000000403 -0.000000035 31 6 0.000000116 0.000000957 0.000000073 32 1 0.000000044 -0.000000726 -0.000001281 33 1 0.000000036 -0.000000774 0.000000846 34 1 0.000000117 -0.000001408 0.000000462 35 1 -0.000000075 0.000001172 -0.000001465 36 1 -0.000000049 0.000000920 -0.000001746 37 1 -0.000000020 0.000000388 -0.000002391 38 1 -0.000000072 0.000000900 0.000000983 39 1 -0.000000153 0.000001804 0.000000223 40 1 0.000000047 -0.000000771 -0.000000510 41 1 -0.000000167 0.000002185 0.000000109 42 1 0.000000114 -0.000001598 0.000001776 43 1 0.000000143 -0.000002276 -0.000001049 44 1 -0.000000064 0.000000818 0.000003329 45 1 0.000000124 -0.000001565 -0.000001048 46 1 -0.000000045 0.000000974 -0.000000013 47 1 0.000000094 -0.000000884 -0.000000613 48 1 -0.000000110 0.000001686 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000064 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= -1.05D-11 DEPred=-4.07D-11 R= 2.57D-01 Trust test= 2.57D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.64802417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 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2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.967246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716837 2.594903 2 9 0 -3.549019 -0.961908 1.776654 3 9 0 -6.994103 -0.947409 -1.385889 4 8 0 -0.814752 0.224940 -1.275967 5 7 0 -2.101916 2.015412 0.698686 6 7 0 1.550927 -1.060908 0.252295 7 7 0 -1.836210 2.723542 -0.423185 8 7 0 -3.642082 3.569166 0.631616 9 7 0 8.616256 1.014714 -1.665564 10 6 0 -1.510500 -0.227552 -0.142381 11 6 0 -0.881038 -1.589876 0.279225 12 6 0 -1.350846 0.812443 0.994251 13 6 0 -2.997675 -0.432036 -0.467446 14 6 0 -0.814495 -2.562917 -0.902281 15 6 0 0.484312 -1.420818 0.894339 16 6 0 -3.942822 -0.785202 0.493545 17 6 0 -3.470373 -0.263537 -1.768789 18 6 0 2.651575 -0.990956 1.079628 19 6 0 -5.287140 -0.963943 0.218968 20 6 0 -4.810635 -0.433428 -2.097511 21 6 0 -3.185545 2.526013 1.302955 22 6 0 2.407047 -1.309649 2.386700 23 6 0 -5.697939 -0.780563 -1.092161 24 6 0 3.945298 -0.575419 0.504097 25 6 0 -2.786454 3.642816 -0.416287 26 6 0 5.143794 -0.717382 1.213510 27 6 0 3.978003 -0.023356 -0.781855 28 6 0 6.346654 -0.308224 0.660802 29 6 0 5.176107 0.387219 -1.344898 30 6 0 6.366447 0.247963 -0.623234 31 6 0 7.610798 0.671948 -1.200520 32 1 0 -1.537708 -2.008198 1.047582 33 1 0 -0.294350 1.072322 1.085274 34 1 0 -1.710245 0.424359 1.946363 35 1 0 -0.148931 -2.172571 -1.672743 36 1 0 -1.807664 -2.710416 -1.333185 37 1 0 -0.435133 -3.531211 -0.567372 38 1 0 -0.997097 1.175224 -1.371428 39 1 0 -2.754331 0.001200 -2.537039 40 1 0 -5.985198 -1.234321 1.000744 41 1 0 -5.166142 -0.300272 -3.111885 42 1 0 -3.593493 2.113656 2.214432 43 1 0 3.090654 -1.315253 3.222515 44 1 0 -2.856895 4.391260 -1.192057 45 1 0 5.146237 -1.162956 2.202303 46 1 0 3.049895 0.079759 -1.331641 47 1 0 7.271353 -0.422607 1.214898 48 1 0 5.194718 0.816587 -2.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443020 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605394 4.266535 6.290538 0.000000 5 N 5.066717 3.481459 6.087467 2.960040 0.000000 6 N 2.560455 5.323808 8.701384 3.096034 4.796486 7 N 5.960368 4.621206 6.403635 2.830835 1.353012 8 N 7.148884 4.674441 5.975434 4.776664 2.188781 9 N 9.351761 12.796477 15.735675 9.472034 11.021356 10 C 3.851073 2.894397 5.668722 1.404931 2.467398 11 C 2.836571 3.123261 6.368276 2.390935 3.829437 12 C 3.658194 2.931286 6.372480 2.405504 1.448654 13 C 5.009061 2.370808 4.132867 2.418776 2.855214 14 C 3.924393 4.149403 6.405568 2.812790 5.018131 15 C 1.746809 4.154135 7.832640 3.017666 4.305175 16 C 5.227563 1.353762 3.587326 3.733147 3.357745 17 C 6.243757 3.614425 3.609843 2.744779 3.626943 18 C 2.535818 6.239716 9.955892 4.363788 5.637290 19 C 6.533470 2.333978 2.342982 4.863181 4.387749 20 C 7.389970 4.108542 2.353320 4.132247 4.599206 21 C 5.931037 3.538658 5.813747 4.191234 1.341681 22 C 1.716823 5.997317 10.136335 5.113715 5.851168 23 C 7.488396 3.588988 1.339461 4.989022 4.894486 24 C 3.983694 7.611410 11.107697 5.144635 6.581722 25 C 7.093351 5.156935 6.301953 4.038383 2.088110 26 C 4.710919 8.714467 12.415246 6.526081 7.761025 27 C 4.967475 8.005180 11.027504 4.824551 6.581337 28 C 6.084588 9.979819 13.511969 7.437813 8.762366 29 C 6.286457 9.364404 12.243240 5.993453 7.732844 30 C 6.762838 10.273252 13.435582 7.210839 8.751258 31 C 8.194579 11.665101 14.695572 8.437736 9.987427 32 H 2.779035 2.381521 6.067891 3.302794 4.077928 33 H 3.339727 3.899868 7.421096 2.562096 2.075130 34 H 3.327047 2.309032 6.395687 3.350386 2.059503 35 H 4.385503 4.992459 6.959863 2.519683 5.193941 36 H 4.792731 3.969974 5.478150 3.099268 5.152527 37 H 3.834297 4.668197 7.096908 3.841209 5.928414 38 H 5.211146 4.581491 6.361593 0.972319 2.492371 39 H 6.448616 4.490774 4.494516 2.324291 3.866861 40 H 6.940278 2.571227 2.606958 5.834927 5.072660 41 H 8.342753 5.191402 2.596014 4.751951 5.410390 42 H 5.805426 3.106883 5.822077 4.844743 2.128835 43 H 2.454235 6.804457 11.093919 6.153107 6.665270 44 H 8.042133 6.160251 6.756882 4.640648 3.128827 45 H 4.446119 8.707989 12.661337 7.039744 8.055967 46 H 4.891283 7.368326 10.096530 3.867773 5.866015 47 H 6.788083 10.848358 14.510092 8.485801 9.698896 48 H 7.106960 9.826719 12.352722 6.131586 7.994550 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967698 2.255850 0.000000 9 N 7.609551 10.663848 12.730637 0.000000 10 C 3.197278 2.982263 4.422418 10.315741 0.000000 11 C 2.488973 4.473400 5.862018 10.038162 1.558814 12 C 3.532737 2.428375 3.602886 10.317881 1.548874 13 C 4.647934 3.362830 4.199144 11.764861 1.535959 14 C 3.030561 5.405560 6.924632 10.115390 2.552607 15 C 1.295926 4.929139 6.480439 8.866422 2.545181 16 C 5.505951 4.193982 4.366923 12.869806 2.575183 17 C 5.471201 3.661117 4.525598 12.154472 2.547077 18 C 1.378694 6.016324 7.784957 6.865582 4.404425 19 C 6.838836 5.091053 4.839997 14.169367 3.864693 20 C 6.810638 4.649412 4.983413 13.511665 3.841329 21 C 6.033578 2.199837 1.321851 12.262898 3.532265 22 C 2.313115 6.493637 7.967127 7.770315 4.786895 23 C 7.377819 5.257302 5.110586 14.437728 4.329266 24 C 2.456036 6.720776 8.646513 5.390158 5.504968 25 C 6.433109 1.322148 1.354853 11.768152 4.084462 26 C 3.735055 7.952307 9.793095 4.831896 6.808671 27 C 2.834903 6.440432 8.542237 4.834452 5.529402 28 C 4.871592 8.793515 10.714936 3.509023 7.898511 29 C 4.217823 7.448527 9.580807 3.511581 6.821635 30 C 5.066451 8.570419 10.619590 2.595381 7.905923 31 C 6.468037 9.698415 11.763414 1.159612 9.226421 32 H 3.327087 4.964033 5.975651 10.936277 2.141834 33 H 2.941016 2.716488 4.200874 9.325735 2.162367 34 H 3.963727 3.304068 3.917954 10.955874 2.197212 35 H 2.798407 5.327309 7.104908 9.326701 2.824708 36 H 4.063835 5.509701 6.830715 11.074529 2.769645 37 H 3.273940 6.411376 7.882731 10.188185 3.500171 38 H 3.758882 2.000141 4.091343 9.619192 1.934404 39 H 5.238674 3.566857 4.853747 11.448883 2.708105 40 H 7.575185 5.908160 5.357231 15.012322 4.726863 41 H 7.550847 5.240324 5.595453 13.920328 4.710303 42 H 6.355541 3.227542 2.150855 12.858461 3.921056 43 H 3.355244 7.340094 8.712063 7.736559 5.803123 44 H 7.158295 2.101011 2.148986 11.969063 4.924228 45 H 4.091356 8.411457 10.104187 5.634153 7.119317 46 H 2.461072 5.629290 7.798263 5.654204 4.722921 47 H 5.835864 9.773908 11.635186 3.488799 8.888262 48 H 4.850072 7.532950 9.720976 3.493037 7.133060 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529294 0.000000 14 C 1.532056 3.908652 3.081560 0.000000 15 C 1.507025 2.892273 3.867348 2.493819 0.000000 16 C 3.173004 3.085695 1.393389 3.859408 4.490452 17 C 3.557836 3.644794 1.394751 3.618242 4.906229 18 C 3.671335 4.390776 5.883864 4.290998 2.217238 19 C 4.450748 4.387598 2.448620 4.880417 5.828766 20 C 4.735818 4.804303 2.438019 4.683207 6.161376 21 C 4.826937 2.529376 3.452487 6.031762 5.404840 22 C 3.915543 4.534749 6.174737 4.771416 2.436475 23 C 5.073285 5.078188 2.793415 5.202005 6.525054 24 C 4.936923 5.496868 7.012084 5.346370 3.584050 25 C 5.612077 3.472982 4.080643 6.529620 6.168957 26 C 6.158955 6.675986 8.318086 6.586636 4.723078 27 C 5.214418 5.678886 6.994709 5.425119 4.119272 28 C 7.350358 7.785794 9.413010 7.668698 5.971554 29 C 6.575385 6.946478 8.261465 6.692274 5.504191 30 C 7.531143 7.905157 9.390071 7.716530 6.299791 31 C 8.911609 9.227558 10.690925 9.029887 7.717183 32 H 1.093884 2.827327 2.628897 2.152374 2.111176 33 H 2.842748 1.091791 3.461502 4.175631 2.618877 34 H 2.743005 1.089171 2.866594 4.223856 3.054098 35 H 2.164646 4.179446 3.549302 1.090393 2.748824 36 H 2.171201 4.246902 2.712313 1.092620 3.446459 37 H 2.164334 4.705797 4.022623 1.092554 2.726854 38 H 3.222407 2.419337 2.720805 3.771888 3.750694 39 H 3.737926 3.885601 2.128409 3.606951 4.928011 40 H 5.167152 5.066211 3.424111 5.667701 6.473072 41 H 5.614697 5.714452 3.422377 5.379474 7.016628 42 H 4.981826 2.865565 3.745399 6.269535 5.555506 43 H 4.951031 5.405476 7.173816 5.815566 3.496365 44 H 6.468591 4.456014 4.879453 7.253685 7.021179 45 H 6.341019 6.897367 8.601459 6.865032 4.848795 46 H 4.564515 5.031215 6.130405 4.701233 3.713345 47 H 8.288515 8.712999 10.405927 8.628112 6.867541 48 H 7.040399 7.345948 8.495972 7.042676 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623587 6.791235 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390403 8.129552 2.423753 0.000000 21 C 3.491813 4.159126 6.818425 4.215628 4.791908 22 C 6.646798 7.273686 1.367405 8.001193 8.542297 23 C 2.365358 2.384783 8.629908 1.386161 1.385113 24 C 7.890916 7.762439 1.475678 9.245007 9.135364 25 C 4.666082 4.190060 7.299436 5.280077 4.851762 26 C 9.115346 9.127100 2.510761 10.481140 10.494481 27 C 8.058941 7.517316 2.482092 9.366388 8.896025 28 C 10.301883 10.113305 3.780892 11.660633 11.493871 29 C 9.375997 8.681290 3.761775 10.665405 10.048627 30 C 10.420923 9.916499 4.270238 11.746664 11.294465 31 C 11.767722 11.135099 5.705981 13.078528 12.502737 32 H 2.754496 3.835490 4.311137 3.979360 4.804535 33 H 4.136652 4.474072 3.596613 5.461210 5.726625 34 H 2.925426 4.168166 4.666886 4.207785 5.167314 35 H 4.583798 3.832181 4.100560 5.607187 4.993649 36 H 3.406214 2.990245 5.353786 4.191193 3.845347 37 H 4.579301 4.618851 4.323571 5.545374 5.575177 38 H 3.999836 2.888775 4.900288 5.050729 4.202145 39 H 3.348938 1.083056 6.579398 3.865514 2.147201 40 H 2.151803 3.864851 8.640561 1.082387 3.408843 41 H 3.838072 2.163535 8.897332 3.398482 1.083084 42 H 3.389227 4.640286 7.065923 4.040041 5.153826 43 H 7.562937 8.310614 2.211318 8.906860 9.566120 44 H 5.551239 4.730340 8.029449 6.047751 5.283424 45 H 9.256000 9.530189 2.741044 10.622080 10.870138 46 H 7.278568 6.543917 2.668203 8.543995 7.914407 47 H 11.243200 11.149546 4.656573 12.609547 12.527833 48 H 9.700022 8.750827 4.629251 10.935673 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793970 8.835904 0.000000 24 C 7.817032 2.539588 9.776612 0.000000 25 C 2.088616 7.704291 5.338524 7.997318 0.000000 26 C 8.938988 3.035941 11.084371 1.399933 9.195455 27 C 7.884297 3.763269 9.710484 1.399827 7.702748 28 C 9.965344 4.416116 12.180649 2.421252 10.009221 29 C 9.027890 4.946906 10.939491 2.420815 8.652376 30 C 10.007011 5.211785 12.117225 2.794780 9.764397 31 C 11.236814 6.623738 13.388204 4.230548 10.841767 32 H 4.831114 4.224015 4.836642 5.693118 5.969610 33 H 3.243395 3.829496 6.113361 4.585568 3.882358 34 H 2.647156 4.489184 5.156178 5.921558 4.135070 35 H 6.336600 4.874088 5.750326 4.904308 6.507990 36 H 6.022290 5.793400 4.349328 6.405497 6.493249 37 H 6.910345 4.662603 5.961425 5.391932 7.551040 38 H 3.710292 5.646798 5.099118 5.568628 3.194229 39 H 4.615862 7.252679 3.371002 7.380110 4.214260 40 H 4.697818 8.506252 2.160709 9.964715 6.002200 41 H 5.603700 9.413101 2.143075 9.806598 5.336394 42 H 1.080393 6.910512 4.872243 8.184726 3.148067 43 H 7.604651 1.079786 9.805187 2.944074 8.506687 44 H 3.132450 8.544996 5.901633 8.591546 1.080254 45 H 9.156196 2.749306 11.340011 2.161333 9.637429 46 H 7.197637 4.021165 8.793298 2.144979 6.899001 47 H 10.865029 5.081480 13.177754 3.404590 10.970319 48 H 9.296423 5.885194 11.079641 3.404221 8.682631 26 27 28 29 30 26 C 0.000000 27 C 2.412927 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140807 8.074818 7.519129 8.387941 33 H 5.726508 4.789539 6.796250 6.025032 6.925661 34 H 6.987024 6.324539 8.191640 7.632537 8.477434 35 H 6.201690 4.737551 7.149395 5.917435 7.029267 36 H 7.666851 6.402984 8.731518 7.639930 8.721933 37 H 6.497199 5.641526 7.608462 6.888008 7.781180 38 H 6.926356 5.151293 7.762813 6.223352 7.459316 39 H 8.772876 6.957413 9.651417 8.028827 9.322667 40 H 11.143023 10.193599 12.371248 11.519816 12.545820 41 H 11.188288 9.440397 12.115185 10.514609 11.810781 42 H 9.238875 8.418557 10.348226 9.620567 10.523001 43 H 2.934099 4.300159 4.263568 5.301772 5.288123 44 H 9.792650 8.146958 10.498740 8.976905 10.127216 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238721 3.322193 0.000000 34 H 9.841038 2.599022 1.779351 0.000000 35 H 8.278145 3.058739 4.261119 4.720135 0.000000 36 H 10.008267 2.496805 4.737950 4.537812 1.776506 37 H 9.099694 2.478571 4.893218 4.857089 1.774729 38 H 8.624289 4.034606 2.557309 3.475646 3.466685 39 H 10.472444 4.285716 4.507767 4.622778 3.501485 40 H 13.904335 4.514559 6.141132 4.681948 6.487669 41 H 12.955644 5.777863 6.575296 6.168807 5.545181 42 H 11.801549 4.751576 3.639192 2.544053 6.734009 43 H 6.629020 5.160644 4.661176 5.263407 5.932408 44 H 11.108823 6.907192 4.771606 5.186597 7.116741 45 H 4.584773 6.835418 5.987003 7.042472 6.638833 46 H 4.601056 5.573721 4.243894 5.789904 3.927063 47 H 2.673484 8.952188 7.713072 9.051050 8.152390 48 H 2.675298 8.048726 6.475268 8.136763 6.159151 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969468 4.807582 0.000000 39 H 3.114210 4.662210 2.413473 0.000000 40 H 5.007781 6.207891 6.026131 4.947820 0.000000 41 H 4.500215 6.268649 4.752600 2.497632 4.296163 42 H 6.248715 7.041179 4.525519 5.267176 4.289783 43 H 6.833331 5.630710 6.634494 8.310798 9.344191 44 H 7.180153 8.307871 3.719396 4.592616 6.800134 45 H 7.953052 6.665689 7.481925 9.286312 11.196324 46 H 5.601871 5.076281 4.192824 5.928591 9.423361 47 H 9.703368 8.498814 8.809621 10.713122 13.283105 48 H 7.904882 7.330857 6.277396 7.993183 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055570 0.000000 43 H 10.456074 7.579675 0.000000 44 H 5.570353 4.163439 9.350191 0.000000 45 H 11.633141 9.333767 2.299880 10.316061 0.000000 46 H 8.415281 7.800383 4.763198 7.314280 4.292755 47 H 13.169180 11.201633 4.722879 11.469445 2.457480 48 H 10.449416 9.982968 6.317876 8.883972 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832986 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6388140135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5966432117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3362 3146. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000105 -0.000001822 -0.000001386 2 9 0.000000026 -0.000001166 -0.000000598 3 9 -0.000000002 0.000001013 -0.000000149 4 8 -0.000000041 0.000000701 0.000000119 5 7 0.000000306 -0.000000711 0.000002020 6 7 0.000000163 -0.000000191 -0.000000647 7 7 0.000000408 0.000000603 0.000002181 8 7 0.000000012 -0.000000665 0.000002646 9 7 -0.000000047 0.000001384 0.000000384 10 6 -0.000000003 0.000000030 0.000000252 11 6 -0.000000090 -0.000000079 -0.000000839 12 6 0.000000080 -0.000000664 0.000000660 13 6 0.000000045 0.000000369 -0.000000550 14 6 0.000000048 0.000000436 -0.000001944 15 6 0.000000197 -0.000000680 -0.000000765 16 6 -0.000000188 -0.000000446 0.000000293 17 6 -0.000000057 0.000001127 0.000000053 18 6 -0.000000373 -0.000000616 -0.000001120 19 6 0.000000283 -0.000000077 -0.000000168 20 6 -0.000000244 0.000001398 0.000000081 21 6 -0.000000110 -0.000000962 0.000001629 22 6 0.000000328 -0.000001949 -0.000000765 23 6 -0.000000106 0.000000853 -0.000000542 24 6 0.000000078 -0.000000338 -0.000000544 25 6 -0.000000619 0.000000203 0.000002958 26 6 0.000000373 -0.000000843 -0.000000655 27 6 -0.000000011 0.000000620 -0.000000528 28 6 -0.000000124 -0.000000492 -0.000000349 29 6 0.000000060 0.000000832 0.000000313 30 6 0.000000144 0.000000700 -0.000000379 31 6 -0.000000516 0.000000486 0.000000315 32 1 0.000000127 -0.000000756 -0.000001271 33 1 0.000000080 -0.000000849 0.000000832 34 1 0.000000071 -0.000001398 0.000000424 35 1 -0.000000060 0.000001175 -0.000001445 36 1 -0.000000009 0.000000946 -0.000001730 37 1 -0.000000073 0.000000423 -0.000002381 38 1 -0.000000169 0.000001023 0.000000941 39 1 0.000000012 0.000001719 0.000000235 40 1 0.000000005 -0.000000675 -0.000000474 41 1 -0.000000167 0.000002150 0.000000097 42 1 0.000000078 -0.000001471 0.000001694 43 1 0.000000243 -0.000002287 -0.000000997 44 1 -0.000000035 0.000000786 0.000003310 45 1 0.000000094 -0.000001552 -0.000001004 46 1 -0.000000009 0.000000866 0.000000001 47 1 0.000000055 -0.000000806 -0.000000563 48 1 -0.000000158 0.000001651 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000000930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000749 RMS 0.000000170 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= 2.46D-11 DEPred=-1.97D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35139 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.88014378D-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: 0.25089 0.74911 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 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 -0.00000 -0.00000 -0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 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-3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 -0.00000 0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 -0.00000 0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 0.00000 -0.00000 0.00373 D89 -2.93235 -0.00000 -0.00001 0.00000 -0.00001 -2.93236 D90 0.21106 -0.00000 -0.00001 0.00000 -0.00001 0.21105 D91 0.22476 -0.00000 -0.00001 0.00000 -0.00001 0.22476 D92 -2.91501 -0.00000 -0.00001 0.00000 -0.00001 -2.91502 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00996 0.00000 0.00000 -0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 -0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.252728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716857 2.594900 2 9 0 -3.549018 -0.961883 1.776660 3 9 0 -6.994107 -0.947376 -1.385877 4 8 0 -0.814748 0.224931 -1.275971 5 7 0 -2.101906 2.015408 0.698685 6 7 0 1.550927 -1.060915 0.252294 7 7 0 -1.836200 2.723541 -0.423185 8 7 0 -3.642091 3.569143 0.631603 9 7 0 8.616247 1.014746 -1.665554 10 6 0 -1.510496 -0.227556 -0.142383 11 6 0 -0.881038 -1.589882 0.279224 12 6 0 -1.350835 0.812440 0.994248 13 6 0 -2.997672 -0.432033 -0.467445 14 6 0 -0.814498 -2.562924 -0.902282 15 6 0 0.484312 -1.420829 0.894337 16 6 0 -3.942821 -0.785184 0.493551 17 6 0 -3.470371 -0.263541 -1.768788 18 6 0 2.651575 -0.990967 1.079626 19 6 0 -5.287141 -0.963914 0.218977 20 6 0 -4.810634 -0.433422 -2.097507 21 6 0 -3.185547 2.525995 1.302945 22 6 0 2.407049 -1.309668 2.386697 23 6 0 -5.697940 -0.780541 -1.092153 24 6 0 3.945296 -0.575423 0.504096 25 6 0 -2.786455 3.642803 -0.416294 26 6 0 5.143792 -0.717378 1.213512 27 6 0 3.978000 -0.023361 -0.781856 28 6 0 6.346650 -0.308212 0.660807 29 6 0 5.176103 0.387222 -1.344897 30 6 0 6.366442 0.247975 -0.623230 31 6 0 7.610791 0.671970 -1.200513 32 1 0 -1.537710 -2.008202 1.047581 33 1 0 -0.294337 1.072318 1.085264 34 1 0 -1.710228 0.424357 1.946362 35 1 0 -0.148929 -2.172582 -1.672742 36 1 0 -1.807667 -2.710417 -1.333189 37 1 0 -0.435143 -3.531221 -0.567371 38 1 0 -0.997093 1.175215 -1.371434 39 1 0 -2.754326 0.001185 -2.537041 40 1 0 -5.985200 -1.234279 1.000756 41 1 0 -5.166142 -0.300270 -3.111881 42 1 0 -3.593497 2.113634 2.214419 43 1 0 3.090657 -1.315276 3.222511 44 1 0 -2.856899 4.391247 -1.192064 45 1 0 5.146236 -1.162951 2.202305 46 1 0 3.049893 0.079747 -1.331643 47 1 0 7.271349 -0.422588 1.214904 48 1 0 5.194712 0.816591 -2.340192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605398 4.266534 6.290537 0.000000 5 N 5.066723 3.481440 6.087456 2.960042 0.000000 6 N 2.560455 5.323808 8.701384 3.096032 4.796479 7 N 5.960376 4.621191 6.403624 2.830841 1.353013 8 N 7.148891 4.674400 5.975381 4.776658 2.188781 9 N 9.351761 12.796467 15.735669 9.472025 11.021331 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123269 6.368279 2.390936 3.829436 12 C 3.658200 2.931280 6.372477 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855210 14 C 3.924390 4.149417 6.405578 2.812789 5.018131 15 C 1.746808 4.154139 7.832642 3.017668 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357732 17 C 6.243757 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239716 9.955892 4.363788 5.637285 19 C 6.533473 2.333978 2.342982 4.863180 4.387733 20 C 7.389970 4.108542 2.353320 4.132246 4.599203 21 C 5.931042 3.538618 5.813708 4.191228 1.341681 22 C 1.716823 5.997319 10.136336 5.113718 5.851170 23 C 7.488398 3.588989 1.339461 4.989020 4.894475 24 C 3.983694 7.611407 11.107695 5.144631 6.581711 25 C 7.093359 5.156907 6.301918 4.038382 2.088110 26 C 4.710919 8.714463 12.415245 6.526077 7.761012 27 C 4.967476 8.005175 11.027501 4.824545 6.581325 28 C 6.084588 9.979813 13.511967 7.437808 8.762348 29 C 6.286457 9.364397 12.243236 5.993445 7.732828 30 C 6.762838 10.273245 13.435578 7.210832 8.751239 31 C 8.194578 11.665092 14.695566 8.437728 9.987405 32 H 2.779035 2.381533 6.067893 3.302795 4.077926 33 H 3.339740 3.899865 7.421092 2.562094 2.075130 34 H 3.327046 2.309028 6.395690 3.350386 2.059503 35 H 4.385497 4.992471 6.959876 2.519685 5.193943 36 H 4.792730 3.969992 5.478161 3.099263 5.152525 37 H 3.834292 4.668211 7.096916 3.841209 5.928413 38 H 5.211153 4.581486 6.361586 0.972319 2.492374 39 H 6.448613 4.490774 4.494517 2.324289 3.866868 40 H 6.940283 2.571228 2.606957 5.834925 5.072641 41 H 8.342753 5.191402 2.596015 4.751950 5.410390 42 H 5.805430 3.106834 5.822032 4.844736 2.128836 43 H 2.454235 6.804458 11.093920 6.153111 6.665273 44 H 8.042142 6.160224 6.756845 4.640648 3.128827 45 H 4.446120 8.707987 12.661337 7.039741 8.055954 46 H 4.891283 7.368321 10.096526 3.867768 5.866007 47 H 6.788083 10.848353 14.510090 8.485795 9.698877 48 H 7.106960 9.826711 12.352716 6.131577 7.994534 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967693 2.255850 0.000000 9 N 7.609551 10.663823 12.730621 0.000000 10 C 3.197274 2.982266 4.422406 10.315730 0.000000 11 C 2.488973 4.473402 5.862007 10.038161 1.558814 12 C 3.532729 2.428375 3.602885 10.317858 1.548875 13 C 4.647931 3.362830 4.199118 11.764852 1.535959 14 C 3.030563 5.405564 6.924618 10.115397 2.552607 15 C 1.295926 4.929142 6.480436 8.866422 2.545181 16 C 5.505951 4.193972 4.366882 12.869797 2.575183 17 C 5.471198 3.661123 4.525575 12.154464 2.547077 18 C 1.378694 6.016322 7.784957 6.865582 4.404422 19 C 6.838836 5.091040 4.839944 14.169359 3.864693 20 C 6.810636 4.649412 4.983378 13.511659 3.841328 21 C 6.033571 2.199837 1.321850 12.262879 3.532254 22 C 2.313115 6.493641 7.967136 7.770314 4.786895 23 C 7.377819 5.257294 5.110537 14.437721 4.329266 24 C 2.456036 6.720767 8.646510 5.390158 5.504963 25 C 6.433107 1.322148 1.354853 11.768133 4.084456 26 C 3.735056 7.952295 9.793091 4.831895 6.808665 27 C 2.834902 6.440423 8.542233 4.834451 5.529395 28 C 4.871592 8.793498 10.714929 3.509023 7.898504 29 C 4.217822 7.448512 9.580799 3.511581 6.821627 30 C 5.066451 8.570401 10.619581 2.595381 7.905915 31 C 6.468036 9.698393 11.763401 1.159612 9.226411 32 H 3.327088 4.964035 5.975637 10.936278 2.141834 33 H 2.941007 2.716485 4.200880 9.325708 2.162367 34 H 3.963714 3.304068 3.917954 10.955847 2.197212 35 H 2.798406 5.327316 7.104899 9.326705 2.824710 36 H 4.063836 5.509702 6.830695 11.074533 2.769644 37 H 3.273947 6.411380 7.882716 10.188203 3.500171 38 H 3.758880 2.000148 4.091340 9.619177 1.934404 39 H 5.238668 3.566871 4.853736 11.448875 2.708103 40 H 7.575187 5.908142 5.357172 15.012315 4.726863 41 H 7.550845 5.240327 5.595423 13.920322 4.710303 42 H 6.355533 3.227542 2.150854 12.858445 3.921043 43 H 3.355244 7.340100 8.712075 7.736558 5.803125 44 H 7.158294 2.101011 2.148986 11.969044 4.924224 45 H 4.091357 8.411447 10.104183 5.634153 7.119312 46 H 2.461071 5.629284 7.798260 5.654204 4.722914 47 H 5.835865 9.773890 11.635177 3.488799 8.888255 48 H 4.850071 7.532934 9.720967 3.493037 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859419 4.490454 17 C 3.557833 3.644796 1.394750 3.618240 4.906227 18 C 3.671335 4.390768 5.883861 4.290999 2.217237 19 C 4.450753 4.387594 2.448620 4.880429 5.828769 20 C 4.735818 4.804304 2.438019 4.683209 6.161376 21 C 4.826926 2.529375 3.452464 6.031750 5.404835 22 C 3.915544 4.534749 6.174737 4.771415 2.436475 23 C 5.073287 5.078186 2.793414 5.202014 6.525055 24 C 4.936922 5.496855 7.012080 5.346373 3.584050 25 C 5.612072 3.472981 4.080628 6.529614 6.168958 26 C 6.158956 6.675971 8.318081 6.586642 4.723079 27 C 5.214416 5.678872 6.994703 5.425120 4.119272 28 C 7.350358 7.785777 9.413004 7.668704 5.971555 29 C 6.575383 6.946461 8.261458 6.692277 5.504191 30 C 7.531143 7.905138 9.390064 7.716535 6.299791 31 C 8.911608 9.227537 10.690917 9.029894 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842750 1.091791 3.461502 4.175631 2.618879 34 H 2.743003 1.089171 2.866598 4.223856 3.054091 35 H 2.164646 4.179445 3.549308 1.090393 2.748822 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705797 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720802 3.771887 3.750697 39 H 3.737920 3.885605 2.128408 3.606941 4.928007 40 H 5.167159 5.066206 3.424111 5.667717 6.473076 41 H 5.614695 5.714454 3.422377 5.379473 7.016628 42 H 4.981811 2.865565 3.745373 6.269518 5.555499 43 H 4.951032 5.405477 7.173817 5.815564 3.496365 44 H 6.468587 4.456013 4.879439 7.253680 7.021181 45 H 6.341021 6.897354 8.601456 6.865037 4.848796 46 H 4.564512 5.031203 6.130399 4.701232 3.713344 47 H 8.288516 8.712981 10.405921 8.628120 6.867542 48 H 7.040397 7.345930 8.495964 7.042678 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491774 4.159108 6.818423 4.215584 4.791882 22 C 6.646799 7.273686 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890913 7.762435 1.475678 9.245005 9.135361 25 C 4.666055 4.190048 7.299437 5.280042 4.851741 26 C 9.115343 9.127096 2.510762 10.481137 10.494478 27 C 8.058936 7.517310 2.482092 9.366384 8.896021 28 C 10.301878 10.113300 3.780892 11.660628 11.493867 29 C 9.375990 8.681283 3.761775 10.665399 10.048621 30 C 10.420917 9.916493 4.270238 11.746658 11.294460 31 C 11.767714 11.135091 5.705981 13.078521 12.502731 32 H 2.754502 3.835486 4.311137 3.979365 4.804533 33 H 4.136649 4.474072 3.596606 5.461207 5.726624 34 H 2.925426 4.168171 4.666872 4.207786 5.167318 35 H 4.583810 3.832184 4.100557 5.607201 4.993656 36 H 3.406228 2.990240 5.353785 4.191209 3.845348 37 H 4.579310 4.618847 4.323576 5.545385 5.575177 38 H 3.999831 2.888774 4.900287 5.050722 4.202142 39 H 3.348938 1.083056 6.579393 3.865514 2.147202 40 H 2.151803 3.864851 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389182 4.640265 7.065920 4.039990 5.153797 43 H 7.562938 8.310614 2.211318 8.906861 9.566121 44 H 5.551213 4.730329 8.029451 6.047716 5.283403 45 H 9.255998 9.530185 2.741044 10.622079 10.870136 46 H 7.278563 6.543911 2.668203 8.543991 7.914403 47 H 11.243195 11.149541 4.656573 12.609543 12.527830 48 H 9.700015 8.750820 4.629251 10.935666 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793933 8.835905 0.000000 24 C 7.817025 2.539588 9.776609 0.000000 25 C 2.088616 7.704299 5.338492 7.997314 0.000000 26 C 8.938980 3.035941 11.084369 1.399933 9.195448 27 C 7.884290 3.763270 9.710480 1.399827 7.702744 28 C 9.965333 4.416115 12.180645 2.421252 10.009210 29 C 9.027879 4.946907 10.939486 2.420815 8.652366 30 C 10.006999 5.211785 12.117220 2.794780 9.764385 31 C 11.236798 6.623737 13.388198 4.230548 10.841752 32 H 4.831100 4.224016 4.836644 5.693118 5.969603 33 H 3.243402 3.829501 6.113358 4.585554 3.882360 34 H 2.647156 4.489177 5.156181 5.921541 4.135070 35 H 6.336591 4.874083 5.750337 4.904307 6.507988 36 H 6.022273 5.793399 4.349339 6.405498 6.493238 37 H 6.910331 4.662603 5.961432 5.391941 7.551034 38 H 3.710289 5.646803 5.099112 5.568623 3.194229 39 H 4.615854 7.252677 3.371002 7.380104 4.214260 40 H 4.697770 8.506254 2.160709 9.964714 6.002161 41 H 5.603679 9.413101 2.143075 9.806595 5.336378 42 H 1.080393 6.910516 4.872201 8.184720 3.148067 43 H 7.604660 1.079786 9.805187 2.944074 8.506698 44 H 3.132450 8.545005 5.901600 8.591544 1.080254 45 H 9.156189 2.749304 11.340011 2.161333 9.637423 46 H 7.197631 4.021166 8.793294 2.144979 6.898999 47 H 10.865017 5.081479 13.177750 3.404590 10.970308 48 H 9.296411 5.885195 11.079634 3.404221 8.682620 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074819 7.519128 8.387941 33 H 5.726492 4.789522 6.796230 6.025011 6.925639 34 H 6.987004 6.324521 8.191617 7.632517 8.477411 35 H 6.201691 4.737550 7.149397 5.917435 7.029269 36 H 7.666855 6.402982 8.731523 7.639930 8.721936 37 H 6.497212 5.641535 7.608477 6.888019 7.781195 38 H 6.926350 5.151285 7.762804 6.223342 7.459305 39 H 8.772870 6.957406 9.651411 8.028819 9.322660 40 H 11.143021 10.193596 12.371245 11.519811 12.545815 41 H 11.188286 9.440393 12.115181 10.514604 11.810776 42 H 9.238868 8.418550 10.348217 9.620557 10.522990 43 H 2.934097 4.300160 4.263567 5.301773 5.288123 44 H 9.792645 8.146955 10.498732 8.976898 10.127205 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238696 3.322199 0.000000 34 H 9.841012 2.599022 1.779351 0.000000 35 H 8.278148 3.058740 4.261117 4.720133 0.000000 36 H 10.008271 2.496807 4.737950 4.537814 1.776506 37 H 9.099710 2.478570 4.893220 4.857087 1.774729 38 H 8.624276 4.034607 2.557307 3.475647 3.466687 39 H 10.472436 4.285709 4.507767 4.622782 3.501481 40 H 13.904328 4.514567 6.141128 4.681948 6.487686 41 H 12.955639 5.777860 6.575295 6.168813 5.545187 42 H 11.801535 4.751558 3.639201 2.544055 6.733997 43 H 6.629020 5.160645 4.661183 5.263400 5.932402 44 H 11.108808 6.907186 4.771607 5.186597 7.116741 45 H 4.584773 6.835421 5.986990 7.042454 6.638834 46 H 4.601056 5.573719 4.243879 5.789889 3.927060 47 H 2.673484 8.952190 7.713052 9.051026 8.152393 48 H 2.675298 8.048725 6.475246 8.136743 6.159151 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807582 0.000000 39 H 3.114195 4.662199 2.413474 0.000000 40 H 5.007801 6.207907 6.026124 4.947820 0.000000 41 H 4.500212 6.268646 4.752597 2.497633 4.296163 42 H 6.248694 7.041161 4.525515 5.267164 4.289725 43 H 6.833330 5.630709 6.634500 8.310797 9.344193 44 H 7.180142 8.307866 3.719397 4.592617 6.800094 45 H 7.953058 6.665703 7.481920 9.286307 11.196325 46 H 5.601866 5.076285 4.192818 5.928584 9.423357 47 H 9.703374 8.498831 8.809612 10.713116 13.283103 48 H 7.904881 7.330868 6.277384 7.993175 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055544 0.000000 43 H 10.456074 7.579683 0.000000 44 H 5.570335 4.163439 9.350204 0.000000 45 H 11.633139 9.333761 2.299876 10.316057 0.000000 46 H 8.415276 7.800377 4.763200 7.314280 4.292755 47 H 13.169177 11.201622 4.722877 11.469434 2.457480 48 H 10.449410 9.982957 6.317877 8.883963 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832995 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6402490080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5980781117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3590 840. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2059 123. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000125 -0.000001836 -0.000001196 2 9 0.000000103 -0.000001271 -0.000000437 3 9 -0.000000030 0.000000959 -0.000000220 4 8 -0.000000067 0.000000862 0.000000239 5 7 0.000000085 -0.000000508 0.000001630 6 7 0.000000062 -0.000000196 -0.000000793 7 7 0.000000006 0.000000295 0.000002103 8 7 -0.000000029 -0.000000479 0.000002773 9 7 -0.000000037 0.000001205 0.000000349 10 6 0.000000008 0.000000099 0.000000037 11 6 0.000000002 -0.000000234 -0.000000999 12 6 0.000000039 -0.000000698 0.000000732 13 6 0.000000008 0.000000294 -0.000000132 14 6 -0.000000025 0.000000593 -0.000001740 15 6 0.000000020 -0.000000656 -0.000000912 16 6 -0.000000038 -0.000000395 -0.000000241 17 6 -0.000000109 0.000001219 0.000000037 18 6 0.000000023 -0.000000761 -0.000000770 19 6 0.000000071 -0.000000181 -0.000000304 20 6 -0.000000108 0.000001459 0.000000022 21 6 0.000000059 -0.000000948 0.000002003 22 6 0.000000144 -0.000001714 -0.000000967 23 6 -0.000000102 0.000000753 -0.000000250 24 6 0.000000036 -0.000000356 -0.000000529 25 6 -0.000000056 0.000000230 0.000002793 26 6 0.000000090 -0.000000868 -0.000000691 27 6 -0.000000020 0.000000567 -0.000000200 28 6 0.000000040 -0.000000475 -0.000000453 29 6 -0.000000058 0.000000940 0.000000097 30 6 -0.000000004 0.000000475 -0.000000129 31 6 -0.000000198 0.000000793 0.000000198 32 1 0.000000061 -0.000000746 -0.000001275 33 1 0.000000051 -0.000000796 0.000000838 34 1 0.000000109 -0.000001393 0.000000450 35 1 -0.000000073 0.000001169 -0.000001460 36 1 -0.000000050 0.000000927 -0.000001754 37 1 -0.000000029 0.000000391 -0.000002397 38 1 -0.000000090 0.000000954 0.000000950 39 1 -0.000000109 0.000001777 0.000000217 40 1 0.000000048 -0.000000739 -0.000000499 41 1 -0.000000160 0.000002175 0.000000116 42 1 0.000000114 -0.000001579 0.000001738 43 1 0.000000173 -0.000002285 -0.000001023 44 1 -0.000000074 0.000000811 0.000003311 45 1 0.000000114 -0.000001557 -0.000001022 46 1 -0.000000056 0.000000931 -0.000000025 47 1 0.000000059 -0.000000857 -0.000000600 48 1 -0.000000124 0.000001649 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000000917 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 0.000000024 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= -4.27D-11 DEPred=-7.25D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.71614630D-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= 2.86041101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14086 -0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 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=-1.747088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716858 2.594898 2 9 0 -3.549014 -0.961878 1.776662 3 9 0 -6.994109 -0.947365 -1.385869 4 8 0 -0.814749 0.224930 -1.275974 5 7 0 -2.101905 2.015407 0.698685 6 7 0 1.550928 -1.060916 0.252293 7 7 0 -1.836204 2.723540 -0.423186 8 7 0 -3.642102 3.569131 0.631599 9 7 0 8.616250 1.014747 -1.665548 10 6 0 -1.510494 -0.227556 -0.142384 11 6 0 -0.881037 -1.589882 0.279221 12 6 0 -1.350831 0.812440 0.994246 13 6 0 -2.997671 -0.432032 -0.467444 14 6 0 -0.814496 -2.562924 -0.902285 15 6 0 0.484313 -1.420829 0.894336 16 6 0 -3.942819 -0.785179 0.493554 17 6 0 -3.470372 -0.263539 -1.768787 18 6 0 2.651576 -0.990968 1.079625 19 6 0 -5.287140 -0.963907 0.218982 20 6 0 -4.810636 -0.433418 -2.097503 21 6 0 -3.185552 2.525987 1.302942 22 6 0 2.407049 -1.309670 2.386696 23 6 0 -5.697941 -0.780533 -1.092148 24 6 0 3.945298 -0.575424 0.504097 25 6 0 -2.786466 3.642796 -0.416297 26 6 0 5.143793 -0.717377 1.213514 27 6 0 3.978003 -0.023364 -0.781856 28 6 0 6.346651 -0.308211 0.660810 29 6 0 5.176106 0.387219 -1.344896 30 6 0 6.366444 0.247975 -0.623227 31 6 0 7.610793 0.671971 -1.200509 32 1 0 -1.537710 -2.008203 1.047578 33 1 0 -0.294334 1.072320 1.085258 34 1 0 -1.710220 0.424358 1.946361 35 1 0 -0.148925 -2.172582 -1.672743 36 1 0 -1.807664 -2.710414 -1.333194 37 1 0 -0.435143 -3.531221 -0.567374 38 1 0 -0.997094 1.175215 -1.371438 39 1 0 -2.754328 0.001184 -2.537041 40 1 0 -5.985199 -1.234269 1.000762 41 1 0 -5.166145 -0.300265 -3.111877 42 1 0 -3.593500 2.113624 2.214416 43 1 0 3.090657 -1.315279 3.222511 44 1 0 -2.856913 4.391239 -1.192068 45 1 0 5.146235 -1.162948 2.202308 46 1 0 3.049896 0.079743 -1.331645 47 1 0 7.271350 -0.422584 1.214909 48 1 0 5.194716 0.816587 -2.340192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743273 4.676589 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066723 3.481434 6.087449 2.960043 0.000000 6 N 2.560455 5.323807 8.701386 3.096034 4.796480 7 N 5.960378 4.621186 6.403615 2.830843 1.353013 8 N 7.148890 4.674385 5.975354 4.776655 2.188781 9 N 9.351760 12.796465 15.735673 9.472028 11.021332 10 C 3.851076 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123271 6.368281 2.390936 3.829436 12 C 3.658199 2.931278 6.372476 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855208 14 C 3.924390 4.149421 6.405583 2.812788 5.018131 15 C 1.746808 4.154138 7.832643 3.017670 4.305174 16 C 5.227564 1.353762 3.587325 3.733146 3.357727 17 C 6.243756 3.614426 3.609843 2.744777 3.626943 18 C 2.535818 6.239713 9.955892 4.363790 5.637285 19 C 6.533471 2.333978 2.342982 4.863179 4.387727 20 C 7.389969 4.108542 2.353320 4.132245 4.599199 21 C 5.931040 3.538604 5.813690 4.191227 1.341681 22 C 1.716823 5.997316 10.136335 5.113720 5.851170 23 C 7.488396 3.588989 1.339461 4.989019 4.894470 24 C 3.983694 7.611405 11.107696 5.144634 6.581712 25 C 7.093360 5.156896 6.301897 4.038381 2.088110 26 C 4.710919 8.714460 12.415246 6.526079 7.761011 27 C 4.967476 8.005174 11.027504 4.824549 6.581327 28 C 6.084588 9.979810 13.511968 7.437810 8.762348 29 C 6.286457 9.364396 12.243239 5.993448 7.732830 30 C 6.762837 10.273243 13.435580 7.210834 8.751240 31 C 8.194578 11.665090 14.695569 8.437730 9.987406 32 H 2.779035 2.381534 6.067894 3.302794 4.077926 33 H 3.339743 3.899865 7.421090 2.562093 2.075130 34 H 3.327042 2.309028 6.395691 3.350386 2.059502 35 H 4.385496 4.992475 6.959884 2.519685 5.193944 36 H 4.792730 3.969998 5.478168 3.099259 5.152523 37 H 3.834292 4.668214 7.096920 3.841209 5.928413 38 H 5.211155 4.581484 6.361583 0.972319 2.492376 39 H 6.448613 4.490774 4.494517 2.324289 3.866868 40 H 6.940281 2.571228 2.606956 5.834925 5.072634 41 H 8.342752 5.191402 2.596015 4.751949 5.410387 42 H 5.805427 3.106819 5.822014 4.844734 2.128836 43 H 2.454235 6.804455 11.093918 6.153113 6.665273 44 H 8.042144 6.160213 6.756821 4.640647 3.128827 45 H 4.446119 8.707983 12.661337 7.039743 8.055952 46 H 4.891283 7.368322 10.096530 3.867771 5.866011 47 H 6.788082 10.848349 14.510091 8.485798 9.698876 48 H 7.106960 9.826711 12.352720 6.131581 7.994537 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967694 2.255851 0.000000 9 N 7.609551 10.663828 12.730630 0.000000 10 C 3.197275 2.982265 4.422401 10.315731 0.000000 11 C 2.488973 4.473403 5.862002 10.038162 1.558814 12 C 3.532727 2.428374 3.602885 10.317855 1.548875 13 C 4.647932 3.362827 4.199106 11.764854 1.535959 14 C 3.030563 5.405564 6.924612 10.115398 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545181 16 C 5.505951 4.193967 4.366864 12.869797 2.575183 17 C 5.471199 3.661119 4.525561 12.154468 2.547077 18 C 1.378694 6.016326 7.784960 6.865581 4.404422 19 C 6.838837 5.091032 4.839921 14.169361 3.864693 20 C 6.810638 4.649406 4.983359 13.511663 3.841329 21 C 6.033571 2.199837 1.321850 12.262883 3.532250 22 C 2.313115 6.493644 7.967138 7.770313 4.786895 23 C 7.377820 5.257286 5.110514 14.437724 4.329266 24 C 2.456036 6.720772 8.646515 5.390157 5.504963 25 C 6.433110 1.322148 1.354853 11.768143 4.084453 26 C 3.735056 7.952298 9.793095 4.831895 6.808665 27 C 2.834903 6.440429 8.542240 4.834451 5.529396 28 C 4.871592 8.793502 10.714934 3.509022 7.898504 29 C 4.217822 7.448519 9.580808 3.511581 6.821628 30 C 5.066451 8.570406 10.619588 2.595381 7.905915 31 C 6.468037 9.698398 11.763409 1.159612 9.226411 32 H 3.327088 4.964034 5.975630 10.936278 2.141834 33 H 2.941006 2.716485 4.200883 9.325704 2.162367 34 H 3.963709 3.304068 3.917954 10.955840 2.197212 35 H 2.798404 5.327318 7.104896 9.326705 2.824711 36 H 4.063835 5.509700 6.830685 11.074533 2.769643 37 H 3.273949 6.411381 7.882710 10.188206 3.500171 38 H 3.758882 2.000150 4.091339 9.619181 1.934404 39 H 5.238670 3.566870 4.853727 11.448880 2.708103 40 H 7.575188 5.908134 5.357148 15.012315 4.726863 41 H 7.550847 5.240322 5.595404 13.920328 4.710303 42 H 6.355531 3.227543 2.150854 12.858446 3.921039 43 H 3.355244 7.340103 8.712079 7.736557 5.803124 44 H 7.158298 2.101011 2.148986 11.969058 4.924220 45 H 4.091358 8.411449 10.104186 5.634152 7.119311 46 H 2.461071 5.629292 7.798268 5.654204 4.722916 47 H 5.835865 9.773893 11.635182 3.488798 8.888254 48 H 4.850071 7.532942 9.720977 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859423 4.490454 17 C 3.557833 3.644796 1.394750 3.618241 4.906228 18 C 3.671335 4.390766 5.883861 4.290999 2.217237 19 C 4.450754 4.387593 2.448620 4.880434 5.828769 20 C 4.735819 4.804303 2.438019 4.683212 6.161377 21 C 4.826922 2.529375 3.452455 6.031745 5.404833 22 C 3.915544 4.534747 6.174737 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202018 6.525056 24 C 4.936922 5.496853 7.012080 5.346373 3.584050 25 C 5.612070 3.472980 4.080619 6.529610 6.168959 26 C 6.158956 6.675968 8.318081 6.586642 4.723079 27 C 5.214416 5.678871 6.994705 5.425119 4.119272 28 C 7.350359 7.785773 9.413004 7.668705 5.971555 29 C 6.575384 6.946459 8.261460 6.692276 5.504191 30 C 7.531143 7.905136 9.390065 7.716536 6.299791 31 C 8.911608 9.227534 10.690918 9.029894 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175631 2.618881 34 H 2.743002 1.089171 2.866599 4.223856 3.054087 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419337 2.720801 3.771886 3.750699 39 H 3.737920 3.885605 2.128408 3.606941 4.928008 40 H 5.167161 5.066205 3.424111 5.667723 6.473076 41 H 5.614696 5.714454 3.422377 5.379476 7.016629 42 H 4.981806 2.865565 3.745364 6.269513 5.555496 43 H 4.951032 5.405476 7.173816 5.815564 3.496365 44 H 6.468584 4.456013 4.879429 7.253676 7.021183 45 H 6.341021 6.897351 8.601455 6.865039 4.848796 46 H 4.564513 5.031204 6.130402 4.701230 3.713344 47 H 8.288517 8.712977 10.405921 8.628121 6.867542 48 H 7.040398 7.345929 8.495966 7.042677 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491760 4.159099 6.818423 4.215567 4.791869 22 C 6.646797 7.273686 1.367406 8.001193 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890912 7.762437 1.475678 9.245005 9.135363 25 C 4.666042 4.190038 7.299441 5.280025 4.851726 26 C 9.115342 9.127098 2.510762 10.481137 10.494480 27 C 8.058937 7.517313 2.482092 9.366385 8.896024 28 C 10.301877 10.113302 3.780892 11.660628 11.493869 29 C 9.375991 8.681287 3.761776 10.665401 10.048626 30 C 10.420917 9.916496 4.270238 11.746659 11.294463 31 C 11.767714 11.135095 5.705981 13.078522 12.502735 32 H 2.754502 3.835485 4.311137 3.979366 4.804532 33 H 4.136649 4.474071 3.596606 5.461206 5.726622 34 H 2.925428 4.168173 4.666866 4.207787 5.167320 35 H 4.583815 3.832189 4.100555 5.607207 4.993662 36 H 3.406233 2.990240 5.353785 4.191216 3.845351 37 H 4.579312 4.618847 4.323578 5.545388 5.575179 38 H 3.999830 2.888772 4.900290 5.050720 4.202139 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389167 4.640256 7.065919 4.039972 5.153784 43 H 7.562936 8.310614 2.211318 8.906859 9.566121 44 H 5.551200 4.730317 8.029457 6.047698 5.283385 45 H 9.255996 9.530186 2.741044 10.622077 10.870137 46 H 7.278565 6.543915 2.668203 8.543993 7.914407 47 H 11.243194 11.149543 4.656573 12.609542 12.527832 48 H 9.700017 8.750824 4.629251 10.935668 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793916 8.835904 0.000000 24 C 7.817027 2.539588 9.776610 0.000000 25 C 2.088616 7.704303 5.338474 7.997321 0.000000 26 C 8.938981 3.035940 11.084369 1.399933 9.195454 27 C 7.884294 3.763270 9.710483 1.399827 7.702752 28 C 9.965335 4.416115 12.180646 2.421252 10.009217 29 C 9.027884 4.946907 10.939489 2.420815 8.652376 30 C 10.007002 5.211785 12.117223 2.794780 9.764393 31 C 11.236801 6.623737 13.388200 4.230547 10.841761 32 H 4.831094 4.224016 4.836644 5.693118 5.969599 33 H 3.243405 3.829503 6.113356 4.585552 3.882362 34 H 2.647156 4.489171 5.156182 5.921535 4.135070 35 H 6.336589 4.874082 5.750345 4.904305 6.507987 36 H 6.022266 5.793399 4.349344 6.405497 6.493230 37 H 6.910326 4.662604 5.961435 5.391943 7.551031 38 H 3.710289 5.646806 5.099109 5.568626 3.194229 39 H 4.615848 7.252678 3.371002 7.380106 4.214253 40 H 4.697751 8.506253 2.160709 9.964714 6.002143 41 H 5.603667 9.413101 2.143075 9.806598 5.336362 42 H 1.080393 6.910515 4.872185 8.184720 3.148067 43 H 7.604661 1.079786 9.805186 2.944074 8.506703 44 H 3.132450 8.545011 5.901580 8.591553 1.080254 45 H 9.156188 2.749303 11.340010 2.161333 9.637428 46 H 7.197636 4.021167 8.793297 2.144979 6.899009 47 H 10.865018 5.081478 13.177751 3.404590 10.970314 48 H 9.296417 5.885196 11.079638 3.404221 8.682631 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074819 7.519129 8.387942 33 H 5.726490 4.789520 6.796227 6.025008 6.925635 34 H 6.986996 6.324516 8.191610 7.632512 8.477405 35 H 6.201691 4.737547 7.149396 5.917434 7.029268 36 H 7.666856 6.402981 8.731523 7.639929 8.721936 37 H 6.497215 5.641536 7.608480 6.888021 7.781197 38 H 6.926353 5.151290 7.762807 6.223346 7.459308 39 H 8.772872 6.957410 9.651414 8.028823 9.322664 40 H 11.143020 10.193597 12.371244 11.519812 12.545815 41 H 11.188289 9.440398 12.115185 10.514609 11.810781 42 H 9.238866 8.418552 10.348216 9.620559 10.522991 43 H 2.934097 4.300161 4.263566 5.301773 5.288123 44 H 9.792654 8.146967 10.498742 8.976910 10.127217 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238692 3.322202 0.000000 34 H 9.841006 2.599023 1.779351 0.000000 35 H 8.278147 3.058740 4.261116 4.720133 0.000000 36 H 10.008270 2.496808 4.737949 4.537816 1.776506 37 H 9.099713 2.478569 4.893221 4.857086 1.774729 38 H 8.624279 4.034606 2.557306 3.475647 3.466687 39 H 10.472440 4.285707 4.507766 4.622784 3.501484 40 H 13.904329 4.514569 6.141127 4.681949 6.487693 41 H 12.955644 5.777860 6.575293 6.168814 5.545193 42 H 11.801536 4.751552 3.639204 2.544055 6.733993 43 H 6.629019 5.160645 4.661185 5.263394 5.932400 44 H 11.108821 6.907182 4.771608 5.186597 7.116740 45 H 4.584772 6.835421 5.986988 7.042445 6.638834 46 H 4.601056 5.573719 4.243878 5.789887 3.927057 47 H 2.673484 8.952190 7.713048 9.051018 8.152393 48 H 2.675298 8.048725 6.475243 8.136739 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114191 4.662198 2.413472 0.000000 40 H 5.007809 6.207911 6.026121 4.947820 0.000000 41 H 4.500214 6.268648 4.752595 2.497633 4.296163 42 H 6.248687 7.041154 4.525515 5.267158 4.289705 43 H 6.833330 5.630710 6.634503 8.310797 9.344190 44 H 7.180133 8.307862 3.719397 4.592609 6.800074 45 H 7.953059 6.665707 7.481922 9.286309 11.196322 46 H 5.601863 5.076285 4.192823 5.928588 9.423359 47 H 9.703375 8.498835 8.809615 10.713119 13.283101 48 H 7.904879 7.330869 6.277389 7.993180 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456075 7.579682 0.000000 44 H 5.570317 4.163438 9.350210 0.000000 45 H 11.633141 9.333758 2.299874 10.316064 0.000000 46 H 8.415281 7.800380 4.763201 7.314292 4.292755 47 H 13.169180 11.201621 4.722876 11.469444 2.457480 48 H 10.449416 9.982960 6.317878 8.883978 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407379650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985670288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000193 -0.000001863 -0.000001137 2 9 0.000000104 -0.000001301 -0.000000414 3 9 -0.000000048 0.000000928 -0.000000261 4 8 -0.000000038 0.000000925 0.000000320 5 7 -0.000000046 -0.000000502 0.000001459 6 7 -0.000000009 -0.000000193 -0.000000808 7 7 -0.000000099 0.000000208 0.000002075 8 7 -0.000000003 -0.000000434 0.000002873 9 7 -0.000000060 0.000001192 0.000000308 10 6 -0.000000007 0.000000107 -0.000000085 11 6 0.000000053 -0.000000277 -0.000001033 12 6 0.000000033 -0.000000705 0.000000711 13 6 -0.000000048 0.000000305 0.000000023 14 6 -0.000000046 0.000000644 -0.000001668 15 6 -0.000000006 -0.000000626 -0.000000990 16 6 0.000000035 -0.000000353 -0.000000372 17 6 -0.000000132 0.000001249 0.000000028 18 6 0.000000143 -0.000000787 -0.000000677 19 6 0.000000010 -0.000000196 -0.000000344 20 6 -0.000000055 0.000001460 0.000000003 21 6 0.000000076 -0.000000923 0.000002108 22 6 0.000000081 -0.000001673 -0.000001025 23 6 -0.000000089 0.000000726 -0.000000155 24 6 0.000000017 -0.000000370 -0.000000533 25 6 0.000000150 0.000000265 0.000002738 26 6 0.000000031 -0.000000888 -0.000000693 27 6 -0.000000019 0.000000561 -0.000000118 28 6 0.000000074 -0.000000443 -0.000000541 29 6 -0.000000036 0.000000970 0.000000075 30 6 -0.000000014 0.000000439 -0.000000091 31 6 -0.000000139 0.000000824 0.000000232 32 1 0.000000046 -0.000000753 -0.000001268 33 1 0.000000054 -0.000000784 0.000000849 34 1 0.000000096 -0.000001410 0.000000464 35 1 -0.000000083 0.000001167 -0.000001464 36 1 -0.000000065 0.000000917 -0.000001758 37 1 -0.000000012 0.000000383 -0.000002406 38 1 -0.000000070 0.000000938 0.000000962 39 1 -0.000000148 0.000001766 0.000000209 40 1 0.000000059 -0.000000744 -0.000000503 41 1 -0.000000157 0.000002163 0.000000124 42 1 0.000000120 -0.000001612 0.000001736 43 1 0.000000163 -0.000002289 -0.000001026 44 1 -0.000000071 0.000000838 0.000003326 45 1 0.000000115 -0.000001568 -0.000001023 46 1 -0.000000082 0.000000940 -0.000000032 47 1 0.000000052 -0.000000867 -0.000000604 48 1 -0.000000123 0.000001648 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000038 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= -1.64D-11 DEPred=-1.75D-12 R= 9.37D+00 Trust test= 9.37D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.84018064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 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-3.12982 D102 0.02598 0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 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 0.000011 0.000004 NO Predicted change in Energy=-7.325360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716852 2.594901 2 9 0 -3.549020 -0.961889 1.776658 3 9 0 -6.994105 -0.947390 -1.385883 4 8 0 -0.814749 0.224933 -1.275969 5 7 0 -2.101907 2.015409 0.698685 6 7 0 1.550926 -1.060914 0.252295 7 7 0 -1.836199 2.723541 -0.423185 8 7 0 -3.642082 3.569155 0.631607 9 7 0 8.616247 1.014741 -1.665557 10 6 0 -1.510497 -0.227556 -0.142382 11 6 0 -0.881039 -1.589881 0.279225 12 6 0 -1.350838 0.812440 0.994249 13 6 0 -2.997673 -0.432034 -0.467445 14 6 0 -0.814498 -2.562923 -0.902280 15 6 0 0.484311 -1.420826 0.894339 16 6 0 -3.942822 -0.785189 0.493549 17 6 0 -3.470371 -0.263542 -1.768789 18 6 0 2.651574 -0.990964 1.079627 19 6 0 -5.287141 -0.963924 0.218974 20 6 0 -4.810634 -0.433428 -2.097509 21 6 0 -3.185543 2.526005 1.302948 22 6 0 2.407048 -1.309664 2.386698 23 6 0 -5.697939 -0.780550 -1.092157 24 6 0 3.945296 -0.575422 0.504097 25 6 0 -2.786448 3.642810 -0.416292 26 6 0 5.143792 -0.717382 1.213509 27 6 0 3.977999 -0.023356 -0.781854 28 6 0 6.346651 -0.308217 0.660803 29 6 0 5.176101 0.387225 -1.344896 30 6 0 6.366441 0.247973 -0.623231 31 6 0 7.610790 0.671967 -1.200515 32 1 0 -1.537711 -2.008201 1.047582 33 1 0 -0.294341 1.072318 1.085268 34 1 0 -1.710235 0.424358 1.946362 35 1 0 -0.148931 -2.172580 -1.672741 36 1 0 -1.807667 -2.710418 -1.333186 37 1 0 -0.435141 -3.531219 -0.567369 38 1 0 -0.997093 1.175217 -1.371432 39 1 0 -2.754327 0.001186 -2.537041 40 1 0 -5.985200 -1.234292 1.000751 41 1 0 -5.166140 -0.300276 -3.111884 42 1 0 -3.593493 2.113645 2.214422 43 1 0 3.090656 -1.315271 3.222512 44 1 0 -2.856889 4.391254 -1.192062 45 1 0 5.146236 -1.162958 2.202302 46 1 0 3.049890 0.079756 -1.331640 47 1 0 7.271350 -0.422597 1.214899 48 1 0 5.194710 0.816597 -2.340190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605397 4.266535 6.290538 0.000000 5 N 5.066722 3.481446 6.087463 2.960041 0.000000 6 N 2.560455 5.323808 8.701383 3.096031 4.796480 7 N 5.960373 4.621197 6.403633 2.830838 1.353013 8 N 7.148889 4.674416 5.975408 4.776660 2.188781 9 N 9.351761 12.796469 15.735668 9.472025 11.021334 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123267 6.368277 2.390936 3.829437 12 C 3.658199 2.931281 6.372479 2.405504 1.448654 13 C 5.009063 2.370808 4.132867 2.418776 2.855212 14 C 3.924391 4.149413 6.405572 2.812789 5.018131 15 C 1.746809 4.154139 7.832640 3.017667 4.305174 16 C 5.227567 1.353762 3.587325 3.733146 3.357737 17 C 6.243757 3.614426 3.609843 2.744778 3.626946 18 C 2.535818 6.239716 9.955891 4.363786 5.637285 19 C 6.533473 2.333978 2.342982 4.863181 4.387740 20 C 7.389970 4.108542 2.353320 4.132247 4.599207 21 C 5.931042 3.538633 5.813727 4.191230 1.341681 22 C 1.716823 5.997319 10.136335 5.113716 5.851169 23 C 7.488398 3.588988 1.339461 4.989021 4.894482 24 C 3.983694 7.611408 11.107694 5.144631 6.581712 25 C 7.093357 5.156918 6.301938 4.038382 2.088110 26 C 4.710919 8.714465 12.415244 6.526076 7.761015 27 C 4.967475 8.005176 11.027500 4.824544 6.581323 28 C 6.084588 9.979815 13.511966 7.437807 8.762352 29 C 6.286456 9.364398 12.243235 5.993444 7.732827 30 C 6.762837 10.273247 13.435577 7.210831 8.751241 31 C 8.194578 11.665094 14.695566 8.437727 9.987407 32 H 2.779035 2.381530 6.067892 3.302795 4.077927 33 H 3.339735 3.899865 7.421094 2.562095 2.075130 34 H 3.327049 2.309028 6.395689 3.350386 2.059503 35 H 4.385499 4.992467 6.959870 2.519684 5.193942 36 H 4.792730 3.969987 5.478155 3.099265 5.152526 37 H 3.834292 4.668208 7.096911 3.841210 5.928414 38 H 5.211151 4.581487 6.361589 0.972319 2.492372 39 H 6.448614 4.490774 4.494517 2.324291 3.866868 40 H 6.940283 2.571228 2.606957 5.834926 5.072649 41 H 8.342753 5.191402 2.596015 4.751951 5.410393 42 H 5.805431 3.106852 5.822052 4.844738 2.128836 43 H 2.454235 6.804459 11.093920 6.153109 6.665272 44 H 8.042139 6.160235 6.756867 4.640648 3.128827 45 H 4.446120 8.707990 12.661336 7.039741 8.055959 46 H 4.891282 7.368321 10.096525 3.867766 5.866003 47 H 6.788083 10.848355 14.510089 8.485795 9.698882 48 H 7.106959 9.826712 12.352715 6.131576 7.994531 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967693 2.255850 0.000000 9 N 7.609551 10.663823 12.730617 0.000000 10 C 3.197275 2.982265 4.422411 10.315731 0.000000 11 C 2.488973 4.473402 5.862012 10.038161 1.558814 12 C 3.532731 2.428375 3.602885 10.317862 1.548874 13 C 4.647932 3.362832 4.199130 11.764853 1.535959 14 C 3.030562 5.405563 6.924624 10.115395 2.552607 15 C 1.295926 4.929140 6.480437 8.866422 2.545181 16 C 5.505951 4.193977 4.366900 12.869798 2.575183 17 C 5.471198 3.661124 4.525588 12.154464 2.547077 18 C 1.378694 6.016320 7.784954 6.865581 4.404422 19 C 6.838836 5.091047 4.839968 14.169360 3.864693 20 C 6.810635 4.649416 4.983398 13.511658 3.841329 21 C 6.033572 2.199837 1.321850 12.262878 3.532258 22 C 2.313115 6.493638 7.967132 7.770314 4.786895 23 C 7.377818 5.257301 5.110562 14.437721 4.329266 24 C 2.456036 6.720766 8.646506 5.390158 5.504963 25 C 6.433105 1.322148 1.354853 11.768129 4.084459 26 C 3.735055 7.952295 9.793089 4.831895 6.808667 27 C 2.834903 6.440418 8.542227 4.834451 5.529395 28 C 4.871592 8.793499 10.714926 3.509022 7.898505 29 C 4.217822 7.448509 9.580793 3.511581 6.821627 30 C 5.066450 8.570401 10.619576 2.595381 7.905916 31 C 6.468036 9.698392 11.763397 1.159612 9.226412 32 H 3.327088 4.964034 5.975643 10.936277 2.141834 33 H 2.941009 2.716486 4.200878 9.325714 2.162367 34 H 3.963718 3.304068 3.917954 10.955854 2.197211 35 H 2.798406 5.327313 7.104903 9.326704 2.824709 36 H 4.063836 5.509703 6.830705 11.074532 2.769645 37 H 3.273945 6.411379 7.882723 10.188198 3.500171 38 H 3.758879 2.000144 4.091340 9.619177 1.934404 39 H 5.238669 3.566870 4.853745 11.448874 2.708104 40 H 7.575186 5.908151 5.357198 15.012315 4.726864 41 H 7.550844 5.240332 5.595442 13.920320 4.710303 42 H 6.355534 3.227542 2.150854 12.858444 3.921048 43 H 3.355244 7.340096 8.712070 7.736558 5.803124 44 H 7.158291 2.101011 2.148986 11.969038 4.924226 45 H 4.091357 8.411449 10.104183 5.634153 7.119314 46 H 2.461071 5.629277 7.798252 5.654204 4.722913 47 H 5.835864 9.773892 11.635176 3.488799 8.888256 48 H 4.850071 7.532930 9.720959 3.493036 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081562 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173008 3.085692 1.393390 3.859416 4.490454 17 C 3.557833 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390770 5.883862 4.290999 2.217238 19 C 4.450751 4.387596 2.448620 4.880425 5.828768 20 C 4.735817 4.804304 2.438019 4.683206 6.161375 21 C 4.826931 2.529375 3.452475 6.031755 5.404837 22 C 3.915544 4.534749 6.174737 4.771415 2.436475 23 C 5.073286 5.078188 2.793414 5.202009 6.525054 24 C 4.936922 5.496858 7.012080 5.346372 3.584050 25 C 5.612075 3.472981 4.080636 6.529617 6.168957 26 C 6.158956 6.675976 8.318082 6.586639 4.723078 27 C 5.214417 5.678873 6.994703 5.425121 4.119272 28 C 7.350358 7.785782 9.413005 7.668702 5.971555 29 C 6.575384 6.946463 8.261458 6.692277 5.504191 30 C 7.531142 7.905142 9.390065 7.716534 6.299791 31 C 8.911608 9.227541 10.690917 9.029892 7.717182 32 H 1.093884 2.827328 2.628897 2.152375 2.111176 33 H 2.842749 1.091791 3.461502 4.175631 2.618878 34 H 2.743004 1.089171 2.866596 4.223856 3.054094 35 H 2.164646 4.179445 3.549305 1.090393 2.748823 36 H 2.171201 4.246902 2.712315 1.092620 3.446458 37 H 2.164334 4.705797 4.022624 1.092554 2.726855 38 H 3.222407 2.419337 2.720803 3.771888 3.750696 39 H 3.737921 3.885605 2.128409 3.606943 4.928008 40 H 5.167156 5.066208 3.424111 5.667711 6.473075 41 H 5.614694 5.714455 3.422377 5.379471 7.016627 42 H 4.981817 2.865564 3.745384 6.269525 5.555502 43 H 4.951032 5.405477 7.173817 5.815564 3.496365 44 H 6.468589 4.456013 4.879447 7.253683 7.021180 45 H 6.341020 6.897360 8.601457 6.865034 4.848795 46 H 4.564513 5.031202 6.130399 4.701235 3.713344 47 H 8.288516 8.712987 10.405922 8.628117 6.867541 48 H 7.040398 7.345931 8.495964 7.042679 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791232 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390403 8.129550 2.423753 0.000000 21 C 3.491790 4.159118 6.818422 4.215604 4.791896 22 C 6.646799 7.273686 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629907 1.386161 1.385113 24 C 7.890913 7.762435 1.475678 9.245005 9.135361 25 C 4.666067 4.190058 7.299433 5.280059 4.851756 26 C 9.115344 9.127096 2.510761 10.481138 10.494478 27 C 8.058936 7.517310 2.482092 9.366384 8.896020 28 C 10.301880 10.113300 3.780892 11.660629 11.493866 29 C 9.375991 8.681283 3.761775 10.665399 10.048621 30 C 10.420918 9.916493 4.270238 11.746658 11.294459 31 C 11.767715 11.135091 5.705981 13.078521 12.502730 32 H 2.754500 3.835487 4.311137 3.979364 4.804533 33 H 4.136650 4.474073 3.596607 5.461208 5.726625 34 H 2.925426 4.168169 4.666877 4.207785 5.167317 35 H 4.583806 3.832182 4.100558 5.607195 4.993651 36 H 3.406223 2.990241 5.353786 4.191203 3.845346 37 H 4.579308 4.618847 4.323575 5.545381 5.575175 38 H 3.999833 2.888775 4.900286 5.050725 4.202144 39 H 3.348938 1.083056 6.579393 3.865514 2.147202 40 H 2.151803 3.864851 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398482 1.083084 42 H 3.389199 4.640275 7.065920 4.040011 5.153811 43 H 7.562939 8.310614 2.211318 8.906861 9.566120 44 H 5.551225 4.730339 8.029446 6.047734 5.283419 45 H 9.256000 9.530186 2.741044 10.622080 10.870136 46 H 7.278562 6.543910 2.668202 8.543990 7.914402 47 H 11.243197 11.149541 4.656573 12.609544 12.527829 48 H 9.700015 8.750819 4.629251 10.935665 10.086048 21 22 23 24 25 21 C 0.000000 22 C 6.867601 0.000000 23 C 4.793951 8.835905 0.000000 24 C 7.817024 2.539588 9.776609 0.000000 25 C 2.088616 7.704295 5.338510 7.997310 0.000000 26 C 8.938981 3.035941 11.084369 1.399933 9.195446 27 C 7.884286 3.763269 9.710479 1.399827 7.702737 28 C 9.965334 4.416116 12.180645 2.421252 10.009208 29 C 9.027876 4.946906 10.939485 2.420815 8.652360 30 C 10.006997 5.211785 12.117220 2.794780 9.764380 31 C 11.236797 6.623737 13.388197 4.230547 10.841747 32 H 4.831106 4.224016 4.836642 5.693118 5.969606 33 H 3.243399 3.829499 6.113360 4.585556 3.882359 34 H 2.647156 4.489181 5.156180 5.921547 4.135070 35 H 6.336595 4.874085 5.750332 4.904307 6.507989 36 H 6.022281 5.793399 4.349334 6.405497 6.493244 37 H 6.910337 4.662602 5.961428 5.391938 7.551037 38 H 3.710289 5.646800 5.099115 5.568622 3.194229 39 H 4.615860 7.252677 3.371002 7.380104 4.214265 40 H 4.697790 8.506254 2.160709 9.964714 6.002179 41 H 5.603692 9.413100 2.143075 9.806594 5.336392 42 H 1.080393 6.910515 4.872220 8.184720 3.148067 43 H 7.604657 1.079786 9.805188 2.944074 8.506692 44 H 3.132450 8.545000 5.901620 8.591539 1.080254 45 H 9.156191 2.749305 11.340011 2.161333 9.637423 46 H 7.197626 4.021165 8.793293 2.144979 6.898990 47 H 10.865018 5.081480 13.177750 3.404590 10.970307 48 H 9.296406 5.885195 11.079633 3.404221 8.682612 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807072 6.140806 8.074819 7.519129 8.387941 33 H 5.726497 4.789524 6.796236 6.025014 6.925643 34 H 6.987011 6.324525 8.191626 7.632521 8.477418 35 H 6.201690 4.737552 7.149396 5.917437 7.029269 36 H 7.666853 6.402984 8.731521 7.639932 8.721936 37 H 6.497207 5.641534 7.608471 6.888018 7.781191 38 H 6.926350 5.151284 7.762805 6.223341 7.459305 39 H 8.772870 6.957406 9.651411 8.028819 9.322659 40 H 11.143022 10.193595 12.371246 11.519811 12.545815 41 H 11.188285 9.440392 12.115180 10.514603 11.810775 42 H 9.238869 8.418547 10.348218 9.620554 10.522989 43 H 2.934098 4.300159 4.263568 5.301772 5.288123 44 H 9.792642 8.146947 10.498728 8.976889 10.127199 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238701 3.322196 0.000000 34 H 9.841019 2.599022 1.779351 0.000000 35 H 8.278147 3.058740 4.261117 4.720134 0.000000 36 H 10.008270 2.496806 4.737950 4.537814 1.776506 37 H 9.099706 2.478571 4.893218 4.857088 1.774729 38 H 8.624276 4.034606 2.557308 3.475647 3.466686 39 H 10.472435 4.285711 4.507768 4.622781 3.501480 40 H 13.904329 4.514564 6.141129 4.681947 6.487680 41 H 12.955637 5.777860 6.575297 6.168811 5.545182 42 H 11.801534 4.751565 3.639197 2.544054 6.734001 43 H 6.629020 5.160645 4.661180 5.263404 5.932404 44 H 11.108802 6.907189 4.771606 5.186597 7.116742 45 H 4.584772 6.835420 5.986995 7.042462 6.638832 46 H 4.601056 5.573720 4.243879 5.789891 3.927064 47 H 2.673484 8.952189 7.713058 9.051035 8.152391 48 H 2.675298 8.048725 6.475248 8.136746 6.159153 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807582 0.000000 39 H 3.114198 4.662201 2.413475 0.000000 40 H 5.007794 6.207901 6.026126 4.947820 0.000000 41 H 4.500211 6.268645 4.752600 2.497632 4.296163 42 H 6.248703 7.041168 4.525516 5.267171 4.289748 43 H 6.833330 5.630708 6.634497 8.310797 9.344193 44 H 7.180149 8.307869 3.719396 4.592623 6.800113 45 H 7.953055 6.665696 7.481921 9.286307 11.196325 46 H 5.601870 5.076287 4.192815 5.928584 9.423356 47 H 9.703372 8.498824 8.809613 10.713116 13.283104 48 H 7.904883 7.330867 6.277382 7.993174 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055557 0.000000 43 H 10.456074 7.579681 0.000000 44 H 5.570352 4.163439 9.350197 0.000000 45 H 11.633138 9.333764 2.299878 10.316055 0.000000 46 H 8.415275 7.800372 4.763199 7.314270 4.292755 47 H 13.169176 11.201625 4.722878 11.469431 2.457480 48 H 10.449408 9.982953 6.317876 8.883953 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832988 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6397307935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5975599389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3694 252. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000012 -0.000001826 -0.000001304 2 9 0.000000059 -0.000001227 -0.000000527 3 9 -0.000000073 0.000000995 -0.000000191 4 8 -0.000000111 0.000000778 0.000000142 5 7 0.000000244 -0.000000601 0.000001941 6 7 0.000000102 -0.000000186 -0.000000661 7 7 0.000000220 0.000000464 0.000002146 8 7 0.000000018 -0.000000588 0.000002618 9 7 -0.000000133 0.000001216 0.000000432 10 6 0.000000001 0.000000028 0.000000157 11 6 -0.000000056 -0.000000121 -0.000000920 12 6 0.000000079 -0.000000708 0.000000713 13 6 0.000000025 0.000000316 -0.000000377 14 6 -0.000000007 0.000000523 -0.000001822 15 6 0.000000166 -0.000000684 -0.000000851 16 6 -0.000000052 -0.000000448 0.000000021 17 6 -0.000000026 0.000001170 0.000000102 18 6 -0.000000183 -0.000000714 -0.000001002 19 6 0.000000136 -0.000000142 -0.000000267 20 6 -0.000000205 0.000001449 0.000000042 21 6 -0.000000004 -0.000000940 0.000001761 22 6 0.000000247 -0.000001790 -0.000000857 23 6 -0.000000031 0.000000798 -0.000000372 24 6 0.000000049 -0.000000344 -0.000000541 25 6 -0.000000463 0.000000253 0.000002894 26 6 0.000000185 -0.000000826 -0.000000672 27 6 -0.000000078 0.000000542 -0.000000305 28 6 -0.000000068 -0.000000564 -0.000000219 29 6 -0.000000183 0.000000891 0.000000103 30 6 -0.000000051 0.000000509 -0.000000153 31 6 0.000000081 0.000000845 0.000000022 32 1 0.000000103 -0.000000759 -0.000001288 33 1 0.000000059 -0.000000801 0.000000830 34 1 0.000000095 -0.000001382 0.000000447 35 1 -0.000000067 0.000001170 -0.000001450 36 1 -0.000000034 0.000000937 -0.000001743 37 1 -0.000000049 0.000000401 -0.000002396 38 1 -0.000000102 0.000000984 0.000000933 39 1 -0.000000054 0.000001766 0.000000225 40 1 0.000000029 -0.000000715 -0.000000481 41 1 -0.000000164 0.000002180 0.000000106 42 1 0.000000089 -0.000001531 0.000001742 43 1 0.000000203 -0.000002286 -0.000000998 44 1 -0.000000064 0.000000774 0.000003308 45 1 0.000000115 -0.000001541 -0.000001011 46 1 -0.000000015 0.000000901 -0.000000017 47 1 0.000000101 -0.000000826 -0.000000574 48 1 -0.000000119 0.000001661 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000000919 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 0.000000104 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= 3.05D-11 DEPred=-7.33D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.10505645D-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= 2.86041146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 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A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 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1.05129 -0.00000 0.00000 -0.00001 -0.00001 1.05128 D12 3.11691 0.00000 0.00000 -0.00001 -0.00001 3.11689 D13 1.96477 -0.00000 0.00000 -0.00006 -0.00006 1.96471 D14 -2.23476 -0.00000 0.00000 -0.00006 -0.00006 -2.23482 D15 -0.16914 -0.00000 0.00000 -0.00006 -0.00006 -0.16920 D16 -0.01773 0.00000 0.00000 -0.00001 -0.00001 -0.01773 D17 3.12858 -0.00000 0.00000 0.00000 0.00000 3.12858 D18 -3.02690 0.00000 0.00000 0.00004 0.00004 -3.02686 D19 0.11941 0.00000 0.00000 0.00004 0.00004 0.11945 D20 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D21 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D22 0.00116 0.00000 0.00000 0.00000 0.00000 0.00117 D23 -3.12669 0.00000 0.00000 0.00000 0.00000 -3.12669 D24 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D25 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 0.00000 0.00001 0.00001 0.01536 D27 -3.13120 0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D30 -0.90578 0.00000 0.00000 0.00001 0.00001 -0.90577 D31 1.26151 0.00000 0.00000 0.00001 0.00001 1.26152 D32 -2.97533 0.00000 0.00000 0.00001 0.00001 -2.97532 D33 -2.97622 -0.00000 0.00000 0.00001 0.00001 -2.97621 D34 -0.80893 -0.00000 0.00000 0.00001 0.00001 -0.80892 D35 1.23742 -0.00000 0.00000 0.00001 0.00001 1.23743 D36 1.19003 0.00000 0.00000 0.00001 0.00001 1.19003 D37 -2.92587 0.00000 0.00000 0.00001 0.00001 -2.92586 D38 -0.87952 0.00000 0.00000 0.00001 0.00001 -0.87952 D39 1.23618 0.00000 0.00000 0.00001 0.00001 1.23620 D40 -0.84766 -0.00000 0.00000 0.00001 0.00001 -0.84765 D41 -2.95397 -0.00000 0.00000 0.00001 0.00001 -2.95396 D42 -2.99278 0.00000 0.00000 0.00001 0.00001 -2.99276 D43 1.20656 0.00000 0.00000 0.00001 0.00001 1.20658 D44 -0.89974 -0.00000 0.00000 0.00001 0.00001 -0.89973 D45 -0.88384 0.00000 0.00000 0.00002 0.00002 -0.88383 D46 -2.96769 0.00000 0.00000 0.00002 0.00002 -2.96767 D47 1.20919 0.00000 0.00000 0.00002 0.00002 1.20921 D48 -3.05982 0.00000 0.00000 0.00001 0.00001 -3.05981 D49 0.07817 -0.00000 0.00000 0.00000 0.00000 0.07817 D50 1.16152 0.00000 0.00000 0.00001 0.00001 1.16153 D51 -1.98367 0.00000 0.00000 0.00000 0.00000 -1.98367 D52 -0.95685 0.00000 0.00000 0.00001 0.00001 -0.95683 D53 2.18115 -0.00000 0.00000 0.00000 0.00000 2.18115 D54 1.11781 -0.00000 0.00000 0.00001 0.00001 1.11782 D55 -0.98361 0.00000 0.00000 0.00001 0.00001 -0.98360 D56 -3.07332 0.00000 0.00000 0.00001 0.00001 -3.07331 D57 -1.06847 0.00000 0.00000 0.00001 0.00001 -1.06846 D58 3.11329 0.00000 0.00000 0.00001 0.00001 3.11330 D59 1.02359 0.00000 0.00000 0.00001 0.00001 1.02360 D60 -3.12315 0.00000 0.00000 0.00001 0.00001 -3.12314 D61 1.05861 0.00000 0.00000 0.00001 0.00001 1.05862 D62 -1.03110 0.00000 0.00000 0.00001 0.00001 -1.03109 D63 1.92894 -0.00000 0.00000 0.00001 0.00001 1.92894 D64 -1.21814 -0.00000 0.00000 0.00001 0.00001 -1.21813 D65 -2.17668 -0.00000 0.00000 0.00001 0.00001 -2.17667 D66 0.95943 -0.00000 0.00000 0.00001 0.00001 0.95944 D67 -0.10596 -0.00000 0.00000 0.00001 0.00001 -0.10595 D68 3.03016 -0.00000 0.00000 0.00001 0.00001 3.03016 D69 -0.00165 -0.00000 0.00000 -0.00001 -0.00001 -0.00166 D70 3.13337 -0.00000 0.00000 -0.00001 -0.00001 3.13336 D71 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13550 0.00000 0.00000 0.00001 0.00001 -3.13549 D74 0.01409 0.00000 0.00000 0.00001 0.00001 0.01409 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13088 -0.00000 0.00000 -0.00000 -0.00000 -3.13088 D77 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13424 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93235 -0.00000 0.00000 -0.00002 -0.00002 -2.93238 D90 0.21105 -0.00000 0.00000 -0.00002 -0.00002 0.21103 D91 0.22476 -0.00000 0.00000 -0.00002 -0.00002 0.22474 D92 -2.91502 -0.00000 0.00000 -0.00002 -0.00002 -2.91504 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13862 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.664873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716880 2.594891 2 9 0 -3.549008 -0.961852 1.776671 3 9 0 -6.994115 -0.947314 -1.385846 4 8 0 -0.814746 0.224920 -1.275982 5 7 0 -2.101895 2.015401 0.698684 6 7 0 1.550929 -1.060923 0.252291 7 7 0 -1.836198 2.723538 -0.423186 8 7 0 -3.642126 3.569091 0.631579 9 7 0 8.616245 1.014782 -1.665531 10 6 0 -1.510488 -0.227561 -0.142388 11 6 0 -0.881036 -1.589889 0.279217 12 6 0 -1.350815 0.812437 0.994240 13 6 0 -2.997668 -0.432029 -0.467442 14 6 0 -0.814497 -2.562931 -0.902290 15 6 0 0.484314 -1.420841 0.894332 16 6 0 -3.942816 -0.785158 0.493563 17 6 0 -3.470371 -0.263539 -1.768784 18 6 0 2.651577 -0.990979 1.079622 19 6 0 -5.287140 -0.963870 0.218997 20 6 0 -4.810639 -0.433402 -2.097494 21 6 0 -3.185561 2.525958 1.302927 22 6 0 2.407052 -1.309692 2.386692 23 6 0 -5.697943 -0.780499 -1.092132 24 6 0 3.945298 -0.575429 0.504096 25 6 0 -2.786480 3.642773 -0.416308 26 6 0 5.143791 -0.717368 1.213519 27 6 0 3.978004 -0.023375 -0.781860 28 6 0 6.346648 -0.308194 0.660819 29 6 0 5.176106 0.387216 -1.344896 30 6 0 6.366442 0.247986 -0.623221 31 6 0 7.610789 0.671993 -1.200498 32 1 0 -1.537710 -2.008208 1.047573 33 1 0 -0.294317 1.072319 1.085241 34 1 0 -1.710195 0.424356 1.946359 35 1 0 -0.148919 -2.172593 -1.672744 36 1 0 -1.807664 -2.710413 -1.333204 37 1 0 -0.435154 -3.531231 -0.567377 38 1 0 -0.997091 1.175205 -1.371447 39 1 0 -2.754325 0.001172 -2.537041 40 1 0 -5.985200 -1.234217 1.000782 41 1 0 -5.166150 -0.300251 -3.111867 42 1 0 -3.593510 2.113589 2.214398 43 1 0 3.090660 -1.315306 3.222506 44 1 0 -2.856935 4.391214 -1.192080 45 1 0 5.146234 -1.162934 2.202316 46 1 0 3.049898 0.079721 -1.331653 47 1 0 7.271345 -0.422556 1.214923 48 1 0 5.194716 0.816580 -2.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743274 4.676589 0.000000 4 O 4.605406 4.266533 6.290533 0.000000 5 N 5.066728 3.481411 6.087427 2.960047 0.000000 6 N 2.560454 5.323806 8.701389 3.096035 4.796474 7 N 5.960388 4.621167 6.403592 2.830851 1.353013 8 N 7.148897 4.674329 5.975262 4.776645 2.188782 9 N 9.351760 12.796453 15.735672 9.472023 11.021310 10 C 3.851078 2.894396 5.668721 1.404932 2.467396 11 C 2.836570 3.123279 6.368286 2.390936 3.829434 12 C 3.658204 2.931271 6.372470 2.405505 1.448653 13 C 5.009061 2.370808 4.132865 2.418774 2.855201 14 C 3.924387 4.149438 6.405601 2.812785 5.018131 15 C 1.746807 4.154140 7.832646 3.017674 4.305173 16 C 5.227565 1.353762 3.587325 3.733145 3.357707 17 C 6.243755 3.614426 3.609843 2.744775 3.626940 18 C 2.535818 6.239709 9.955893 4.363792 5.637280 19 C 6.533472 2.333978 2.342981 4.863177 4.387703 20 C 7.389969 4.108542 2.353320 4.132243 4.599189 21 C 5.931044 3.538551 5.813622 4.191218 1.341682 22 C 1.716824 5.997313 10.136336 5.113726 5.851172 23 C 7.488397 3.588989 1.339461 4.989016 4.894450 24 C 3.983694 7.611399 11.107697 5.144634 6.581702 25 C 7.093370 5.156857 6.301832 4.038377 2.088110 26 C 4.710919 8.714452 12.415247 6.526078 7.760995 27 C 4.967477 8.005168 11.027505 4.824548 6.581321 28 C 6.084587 9.979800 13.511968 7.437808 8.762329 29 C 6.286457 9.364388 12.243240 5.993446 7.732819 30 C 6.762837 10.273233 13.435580 7.210831 8.751223 31 C 8.194578 11.665078 14.695569 8.437726 9.987386 32 H 2.779034 2.381547 6.067898 3.302794 4.077924 33 H 3.339760 3.899863 7.421083 2.562090 2.075131 34 H 3.327037 2.309025 6.395693 3.350386 2.059502 35 H 4.385489 4.992491 6.959909 2.519686 5.193947 36 H 4.792729 3.970020 5.478190 3.099249 5.152519 37 H 3.834288 4.668228 7.096935 3.841209 5.928412 38 H 5.211164 4.581478 6.361572 0.972319 2.492381 39 H 6.448611 4.490773 4.494518 2.324285 3.866872 40 H 6.940283 2.571229 2.606955 5.834923 5.072607 41 H 8.342753 5.191403 2.596015 4.751947 5.410379 42 H 5.805428 3.106754 5.821941 4.844724 2.128837 43 H 2.454236 6.804452 11.093918 6.153120 6.665277 44 H 8.042155 6.160175 6.756751 4.640644 3.128827 45 H 4.446118 8.707975 12.661338 7.039743 8.055935 46 H 4.891284 7.368318 10.096531 3.867772 5.866012 47 H 6.788082 10.848338 14.510091 8.485795 9.698854 48 H 7.106961 9.826703 12.352721 6.131577 7.994528 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609552 10.663809 12.730627 0.000000 10 C 3.197271 2.982268 4.422383 10.315721 0.000000 11 C 2.488973 4.473406 5.861984 10.038162 1.558813 12 C 3.532717 2.428374 3.602884 10.317829 1.548875 13 C 4.647930 3.362822 4.199063 11.764848 1.535959 14 C 3.030565 5.405568 6.924589 10.115407 2.552608 15 C 1.295926 4.929149 6.480430 8.866423 2.545180 16 C 5.505951 4.193951 4.366801 12.869789 2.575182 17 C 5.471199 3.661118 4.525516 12.154466 2.547076 18 C 1.378693 6.016327 7.784965 6.865581 4.404419 19 C 6.838838 5.091010 4.839838 14.169354 3.864692 20 C 6.810640 4.649396 4.983293 13.511663 3.841328 21 C 6.033563 2.199837 1.321850 12.262871 3.532233 22 C 2.313115 6.493653 7.967151 7.770313 4.786896 23 C 7.377822 5.257266 5.110430 14.437721 4.329265 24 C 2.456036 6.720769 8.646519 5.390157 5.504958 25 C 6.433110 1.322149 1.354852 11.768137 4.084443 26 C 3.735057 7.952288 9.793096 4.831894 6.808659 27 C 2.834901 6.440429 8.542248 4.834452 5.529391 28 C 4.871593 8.793488 10.714934 3.509022 7.898496 29 C 4.217821 7.448513 9.580813 3.511581 6.821621 30 C 5.066451 8.570395 10.619589 2.595380 7.905907 31 C 6.468037 9.698382 11.763408 1.159612 9.226403 32 H 3.327088 4.964036 5.975608 10.936279 2.141834 33 H 2.940997 2.716482 4.200893 9.325673 2.162367 34 H 3.963692 3.304068 3.917954 10.955807 2.197212 35 H 2.798402 5.327327 7.104881 9.326709 2.824715 36 H 4.063835 5.509698 6.830651 11.074538 2.769640 37 H 3.273958 6.411385 7.882686 10.188228 3.500171 38 H 3.758883 2.000159 4.091334 9.619170 1.934404 39 H 5.238667 3.566878 4.853698 11.448878 2.708102 40 H 7.575190 5.908107 5.357058 15.012308 4.726863 41 H 7.550850 5.240314 5.595341 13.920331 4.710303 42 H 6.355521 3.227543 2.150853 12.858435 3.921020 43 H 3.355244 7.340113 8.712098 7.736556 5.803125 44 H 7.158301 2.101010 2.148986 11.969056 4.924211 45 H 4.091359 8.411437 10.104184 5.634151 7.119305 46 H 2.461068 5.629300 7.798280 5.654204 4.722913 47 H 5.835867 9.773876 11.635179 3.488798 8.888246 48 H 4.850070 7.532938 9.720984 3.493038 7.133046 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532057 3.908653 3.081569 0.000000 15 C 1.507025 2.892268 3.867348 2.493819 0.000000 16 C 3.173016 3.085686 1.393391 3.859438 4.490456 17 C 3.557832 3.644796 1.394750 3.618243 4.906228 18 C 3.671334 4.390756 5.883859 4.291000 2.217237 19 C 4.450761 4.387587 2.448619 4.880452 5.828772 20 C 4.735821 4.804302 2.438019 4.683220 6.161379 21 C 4.826905 2.529374 3.452419 6.031725 5.404827 22 C 3.915544 4.534746 6.174736 4.771414 2.436475 23 C 5.073294 5.078180 2.793413 5.202033 6.525059 24 C 4.936922 5.496838 7.012077 5.346376 3.584050 25 C 5.612061 3.472979 4.080591 6.529598 6.168960 26 C 6.158958 6.675949 8.318077 6.586650 4.723080 27 C 5.214415 5.678858 6.994702 5.425119 4.119271 28 C 7.350360 7.785751 9.412999 7.668713 5.971555 29 C 6.575383 6.946442 8.261456 6.692278 5.504191 30 C 7.531143 7.905114 9.390060 7.716542 6.299792 31 C 8.911609 9.227511 10.690912 9.029901 7.717183 32 H 1.093884 2.827333 2.628895 2.152376 2.111176 33 H 2.842756 1.091791 3.461501 4.175632 2.618885 34 H 2.743000 1.089171 2.866604 4.223856 3.054076 35 H 2.164647 4.179446 3.549322 1.090393 2.748818 36 H 2.171201 4.246902 2.712321 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726859 38 H 3.222407 2.419338 2.720796 3.771884 3.750703 39 H 3.737914 3.885606 2.128407 3.606933 4.928005 40 H 5.167170 5.066198 3.424111 5.667745 6.473081 41 H 5.614697 5.714453 3.422377 5.379483 7.016631 42 H 4.981786 2.865565 3.745325 6.269489 5.555486 43 H 4.951032 5.405475 7.173816 5.815562 3.496365 44 H 6.468577 4.456011 4.879403 7.253665 7.021186 45 H 6.341024 6.897331 8.601451 6.865048 4.848797 46 H 4.564510 5.031196 6.130400 4.701225 3.713343 47 H 8.288519 8.712954 10.405915 8.628131 6.867543 48 H 7.040396 7.345913 8.495962 7.042677 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369284 0.000000 18 C 6.623582 6.791232 0.000000 19 C 1.383665 2.782515 7.985276 0.000000 20 C 2.755072 1.390404 8.129552 2.423753 0.000000 21 C 3.491704 4.159064 6.818422 4.215499 4.791821 22 C 6.646796 7.273686 1.367406 8.001192 8.542299 23 C 2.365359 2.384782 8.629908 1.386162 1.385113 24 C 7.890909 7.762435 1.475679 9.245003 9.135364 25 C 4.666000 4.190008 7.299448 5.279969 4.851681 26 C 9.115337 9.127096 2.510762 10.481133 10.494481 27 C 8.058933 7.517312 2.482092 9.366383 8.896025 28 C 10.301871 10.113300 3.780892 11.660624 11.493869 29 C 9.375986 8.681285 3.761776 10.665397 10.048626 30 C 10.420911 9.916494 4.270238 11.746654 11.294463 31 C 11.767707 11.135092 5.705981 13.078516 12.502735 32 H 2.754508 3.835482 4.311137 3.979372 4.804532 33 H 4.136647 4.474068 3.596599 5.461201 5.726618 34 H 2.925430 4.168178 4.666847 4.207788 5.167325 35 H 4.583832 3.832200 4.100550 5.607229 4.993679 36 H 3.406252 2.990237 5.353785 4.191240 3.845358 37 H 4.579323 4.618845 4.323586 5.545403 5.575184 38 H 3.999823 2.888767 4.900293 5.050710 4.202132 39 H 3.348938 1.083057 6.579392 3.865515 2.147203 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838073 2.163536 8.897334 3.398483 1.083084 42 H 3.389103 4.640219 7.065916 4.039895 5.153734 43 H 7.562934 8.310615 2.211319 8.906857 9.566121 44 H 5.551158 4.730286 8.029467 6.047640 5.283337 45 H 9.255991 9.530185 2.741044 10.622074 10.870138 46 H 7.278563 6.543915 2.668203 8.543992 7.914408 47 H 11.243187 11.149541 4.656573 12.609538 12.527832 48 H 9.700012 8.750822 4.629251 10.935665 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793853 8.835905 0.000000 24 C 7.817025 2.539588 9.776610 0.000000 25 C 2.088615 7.704317 5.338416 7.997325 0.000000 26 C 8.938974 3.035939 11.084369 1.399934 9.195454 27 C 7.884294 3.763272 9.710482 1.399827 7.702760 28 C 9.965326 4.416113 12.180645 2.421252 10.009215 29 C 9.027881 4.946908 10.939488 2.420815 8.652381 30 C 10.006995 5.211785 12.117221 2.794780 9.764393 31 C 11.236792 6.623736 13.388198 4.230547 10.841757 32 H 4.831074 4.224016 4.836647 5.693119 5.969587 33 H 3.243415 3.829510 6.113351 4.585536 3.882366 34 H 2.647157 4.489157 5.156185 5.921511 4.135070 35 H 6.336576 4.874075 5.750366 4.904302 6.507983 36 H 6.022239 5.793399 4.349363 6.405498 6.493208 37 H 6.910305 4.662606 5.961447 5.391955 7.551019 38 H 3.710285 5.646814 5.099099 5.568625 3.194229 39 H 4.615827 7.252677 3.371003 7.380104 4.214237 40 H 4.697679 8.506253 2.160709 9.964712 6.002081 41 H 5.603624 9.413103 2.143075 9.806600 5.336319 42 H 1.080393 6.910520 4.872116 8.184716 3.148066 43 H 7.604672 1.079786 9.805186 2.944074 8.506721 44 H 3.132449 8.545028 5.901519 8.591562 1.080254 45 H 9.156179 2.749300 11.340010 2.161333 9.637425 46 H 7.197641 4.021170 8.793298 2.144979 6.899023 47 H 10.865006 5.081476 13.177749 3.404591 10.970309 48 H 9.296415 5.885197 11.079637 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409033 1.399460 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074821 7.519128 8.387942 33 H 5.726470 4.789503 6.796203 6.024986 6.925610 34 H 6.986967 6.324496 8.191579 7.632488 8.477376 35 H 6.201692 4.737542 7.149399 5.917431 7.029269 36 H 7.666861 6.402976 8.731529 7.639927 8.721938 37 H 6.497234 5.641544 7.608501 6.888033 7.781215 38 H 6.926349 5.151288 7.762801 6.223342 7.459302 39 H 8.772870 6.957408 9.651411 8.028821 9.322661 40 H 11.143017 10.193595 12.371240 11.519809 12.545810 41 H 11.188291 9.440400 12.115187 10.514611 11.810783 42 H 9.238859 8.418551 10.348207 9.620556 10.522984 43 H 2.934093 4.300164 4.263563 5.301775 5.288122 44 H 9.792657 8.146979 10.498744 8.976920 10.127221 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238663 3.322211 0.000000 34 H 9.840974 2.599026 1.779351 0.000000 35 H 8.278150 3.058740 4.261112 4.720131 0.000000 36 H 10.008274 2.496811 4.737948 4.537820 1.776506 37 H 9.099733 2.478567 4.893225 4.857084 1.774729 38 H 8.624271 4.034606 2.557302 3.475649 3.466688 39 H 10.472438 4.285700 4.507762 4.622788 3.501487 40 H 13.904323 4.514579 6.141122 4.681949 6.487717 41 H 12.955647 5.777858 6.575289 6.168820 5.545210 42 H 11.801527 4.751526 3.639218 2.544058 6.733977 43 H 6.629018 5.160645 4.661194 5.263381 5.932393 44 H 11.108822 6.907170 4.771610 5.186596 7.116738 45 H 4.584772 6.835424 5.986970 7.042415 6.638836 46 H 4.601056 5.573717 4.243867 5.789873 3.927047 47 H 2.673484 8.952193 7.713023 9.050985 8.152397 48 H 2.675298 8.048724 6.475222 8.136717 6.159146 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969448 4.807582 0.000000 39 H 3.114175 4.662189 2.413470 0.000000 40 H 5.007839 6.207931 6.026111 4.947821 0.000000 41 H 4.500217 6.268651 4.752588 2.497635 4.296163 42 H 6.248657 7.041128 4.525510 5.267135 4.289621 43 H 6.833330 5.630711 6.634512 8.310797 9.344189 44 H 7.180110 8.307852 3.719396 4.592593 6.800011 45 H 7.953068 6.665727 7.481919 9.286306 11.196320 46 H 5.601854 5.076286 4.192826 5.928587 9.423359 47 H 9.703384 8.498858 8.809608 10.713116 13.283096 48 H 7.904874 7.330878 6.277384 7.993178 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055486 0.000000 43 H 10.456076 7.579692 0.000000 44 H 5.570269 4.163437 9.350231 0.000000 45 H 11.633144 9.333749 2.299867 10.316065 0.000000 46 H 8.415284 7.800383 4.763205 7.314310 4.292756 47 H 13.169183 11.201610 4.722872 11.469442 2.457479 48 H 10.449418 9.982958 6.317880 8.883989 4.955322 46 47 48 46 H 0.000000 47 H 4.955598 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833022 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6427955752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6006244911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 0.000003 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000466 -0.000001986 -0.000000841 2 9 0.000000219 -0.000001403 -0.000000159 3 9 -0.000000071 0.000000942 -0.000000333 4 8 -0.000000019 0.000001121 0.000000570 5 7 -0.000000313 -0.000000287 0.000001148 6 7 -0.000000356 -0.000000180 -0.000000862 7 7 -0.000000292 0.000000050 0.000002034 8 7 -0.000000080 -0.000000616 0.000002737 9 7 -0.000000043 0.000001099 0.000000278 10 6 0.000000041 0.000000138 -0.000000456 11 6 0.000000236 -0.000000462 -0.000001173 12 6 0.000000064 -0.000000783 0.000000821 13 6 -0.000000086 0.000000204 0.000000658 14 6 -0.000000131 0.000000914 -0.000001360 15 6 -0.000000096 -0.000000492 -0.000001415 16 6 0.000000243 -0.000000256 -0.000001107 17 6 -0.000000212 0.000001268 -0.000000060 18 6 0.000000636 -0.000000933 -0.000000362 19 6 -0.000000363 -0.000000222 -0.000000521 20 6 0.000000154 0.000001493 -0.000000097 21 6 0.000000168 -0.000000679 0.000002552 22 6 -0.000000147 -0.000001451 -0.000001251 23 6 -0.000000149 0.000000599 0.000000259 24 6 -0.000000059 -0.000000402 -0.000000572 25 6 0.000000586 0.000000424 0.000002632 26 6 -0.000000288 -0.000000894 -0.000000753 27 6 0.000000013 0.000000427 0.000000311 28 6 0.000000340 -0.000000227 -0.000000890 29 6 -0.000000004 0.000001069 -0.000000140 30 6 -0.000000182 0.000000172 0.000000269 31 6 0.000000049 0.000001041 0.000000180 32 1 -0.000000058 -0.000000746 -0.000001270 33 1 0.000000022 -0.000000709 0.000000843 34 1 0.000000154 -0.000001395 0.000000456 35 1 -0.000000105 0.000001137 -0.000001470 36 1 -0.000000129 0.000000892 -0.000001805 37 1 0.000000043 0.000000328 -0.000002433 38 1 0.000000024 0.000000864 0.000000970 39 1 -0.000000312 0.000001732 0.000000152 40 1 0.000000110 -0.000000742 -0.000000527 41 1 -0.000000144 0.000002157 0.000000149 42 1 0.000000171 -0.000001824 0.000001758 43 1 0.000000114 -0.000002312 -0.000001013 44 1 -0.000000102 0.000000816 0.000003326 45 1 0.000000126 -0.000001572 -0.000000988 46 1 -0.000000158 0.000000958 -0.000000085 47 1 -0.000000004 -0.000000871 -0.000000643 48 1 -0.000000080 0.000001601 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000127 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.50D-11 DEPred=-5.66D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.22840895D-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= 2.86040906D-03 Quartic linear search produced a step of -0.67114. Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64460 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03111 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12275 0.00000 0.00000 -0.00000 0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A83 2.09512 0.00000 -0.00000 0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 0.00000 -0.00000 0.00000 0.00000 -3.13960 D3 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 -0.00000 0.00000 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00000 0.00000 -0.74549 D7 1.36991 0.00000 0.00000 -0.00000 0.00000 1.36991 D8 3.03579 0.00000 0.00002 0.00000 0.00002 3.03581 D9 0.01144 0.00000 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-3.13673 D81 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D82 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D83 3.13424 -0.00000 -0.00000 0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12287 D87 3.13061 0.00000 0.00000 -0.00000 0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93238 0.00000 0.00002 -0.00000 0.00002 -2.93236 D90 0.21103 0.00000 0.00001 0.00000 0.00001 0.21105 D91 0.22474 0.00000 0.00002 0.00000 0.00002 0.22475 D92 -2.91504 0.00000 0.00001 0.00000 0.00002 -2.91502 D93 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D101 -3.12981 -0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 0.00000 -0.00000 0.02599 D103 0.00997 -0.00000 -0.00000 0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 0.00000 -0.00000 3.12262 D112 -0.01215 0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13862 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.004676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716856 2.594900 2 9 0 -3.549017 -0.961885 1.776660 3 9 0 -6.994108 -0.947356 -1.385875 4 8 0 -0.814746 0.224931 -1.275970 5 7 0 -2.101909 2.015405 0.698686 6 7 0 1.550929 -1.060918 0.252293 7 7 0 -1.836206 2.723537 -0.423185 8 7 0 -3.642103 3.569131 0.631598 9 7 0 8.616249 1.014751 -1.665550 10 6 0 -1.510494 -0.227557 -0.142382 11 6 0 -0.881037 -1.589883 0.279225 12 6 0 -1.350835 0.812439 0.994250 13 6 0 -2.997670 -0.432033 -0.467445 14 6 0 -0.814498 -2.562925 -0.902281 15 6 0 0.484314 -1.420830 0.894337 16 6 0 -3.942820 -0.785182 0.493551 17 6 0 -3.470369 -0.263537 -1.768788 18 6 0 2.651577 -0.990969 1.079625 19 6 0 -5.287141 -0.963907 0.218978 20 6 0 -4.810633 -0.433413 -2.097506 21 6 0 -3.185554 2.525988 1.302944 22 6 0 2.407051 -1.309668 2.386696 23 6 0 -5.697939 -0.780529 -1.092152 24 6 0 3.945299 -0.575426 0.504095 25 6 0 -2.786467 3.642793 -0.416298 26 6 0 5.143794 -0.717376 1.213512 27 6 0 3.978003 -0.023367 -0.781859 28 6 0 6.346652 -0.308210 0.660808 29 6 0 5.176106 0.387217 -1.344899 30 6 0 6.366444 0.247975 -0.623230 31 6 0 7.610793 0.671972 -1.200512 32 1 0 -1.537709 -2.008202 1.047582 33 1 0 -0.294338 1.072319 1.085268 34 1 0 -1.710229 0.424356 1.946363 35 1 0 -0.148933 -2.172581 -1.672744 36 1 0 -1.807667 -2.710421 -1.333184 37 1 0 -0.435138 -3.531220 -0.567371 38 1 0 -0.997091 1.175215 -1.371433 39 1 0 -2.754324 0.001187 -2.537040 40 1 0 -5.985201 -1.234269 1.000756 41 1 0 -5.166140 -0.300257 -3.111880 42 1 0 -3.593502 2.113626 2.214418 43 1 0 3.090659 -1.315275 3.222511 44 1 0 -2.856915 4.391234 -1.192070 45 1 0 5.146237 -1.162947 2.202307 46 1 0 3.049896 0.079739 -1.331647 47 1 0 7.271351 -0.422581 1.214907 48 1 0 5.194715 0.816584 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743279 4.676590 0.000000 4 O 4.605396 4.266534 6.290536 0.000000 5 N 5.066723 3.481436 6.087442 2.960042 0.000000 6 N 2.560455 5.323809 8.701387 3.096032 4.796484 7 N 5.960377 4.621187 6.403606 2.830840 1.353013 8 N 7.148891 4.674391 5.975349 4.776656 2.188781 9 N 9.351760 12.796468 15.735670 9.472025 11.021336 10 C 3.851075 2.894397 5.668722 1.404931 2.467396 11 C 2.836571 3.123269 6.368283 2.390936 3.829436 12 C 3.658199 2.931278 6.372472 2.405505 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149416 6.405584 2.812790 5.018130 15 C 1.746808 4.154140 7.832645 3.017667 4.305176 16 C 5.227568 1.353762 3.587325 3.733146 3.357725 17 C 6.243757 3.614426 3.609843 2.744778 3.626939 18 C 2.535818 6.239717 9.955894 4.363786 5.637289 19 C 6.533476 2.333978 2.342982 4.863180 4.387723 20 C 7.389972 4.108542 2.353320 4.132246 4.599193 21 C 5.931042 3.538611 5.813687 4.191228 1.341681 22 C 1.716823 5.997320 10.136338 5.113716 5.851172 23 C 7.488401 3.588989 1.339461 4.989020 4.894464 24 C 3.983694 7.611408 11.107697 5.144630 6.581716 25 C 7.093360 5.156899 6.301888 4.038379 2.088110 26 C 4.710919 8.714464 12.415247 6.526075 7.761015 27 C 4.967476 8.005177 11.027502 4.824546 6.581332 28 C 6.084588 9.979813 13.511968 7.437806 8.762352 29 C 6.286457 9.364399 12.243237 5.993445 7.732835 30 C 6.762837 10.273246 13.435579 7.210831 8.751244 31 C 8.194578 11.665093 14.695567 8.437727 9.987409 32 H 2.779035 2.381532 6.067899 3.302795 4.077924 33 H 3.339739 3.899864 7.421088 2.562095 2.075131 34 H 3.327047 2.309026 6.395685 3.350386 2.059502 35 H 4.385501 4.992468 6.959877 2.519683 5.193941 36 H 4.792729 3.969988 5.478169 3.099268 5.152524 37 H 3.834292 4.668212 7.096928 3.841209 5.928413 38 H 5.211152 4.581485 6.361582 0.972319 2.492375 39 H 6.448614 4.490774 4.494517 2.324290 3.866864 40 H 6.940286 2.571228 2.606957 5.834925 5.072631 41 H 8.342755 5.191402 2.596015 4.751950 5.410380 42 H 5.805430 3.106827 5.822013 4.844735 2.128836 43 H 2.454235 6.804459 11.093922 6.153109 6.665275 44 H 8.042143 6.160215 6.756810 4.640644 3.128827 45 H 4.446119 8.707987 12.661339 7.039739 8.055956 46 H 4.891283 7.368324 10.096528 3.867769 5.866017 47 H 6.788082 10.848353 14.510091 8.485793 9.698879 48 H 7.106960 9.826713 12.352717 6.131578 7.994542 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609552 10.663829 12.730631 0.000000 10 C 3.197275 2.982263 4.422402 10.315730 0.000000 11 C 2.488973 4.473401 5.862003 10.038163 1.558814 12 C 3.532732 2.428375 3.602885 10.317860 1.548875 13 C 4.647932 3.362823 4.199108 11.764853 1.535959 14 C 3.030562 5.405562 6.924612 10.115401 2.552607 15 C 1.295926 4.929143 6.480437 8.866423 2.545181 16 C 5.505952 4.193964 4.366867 12.869798 2.575183 17 C 5.471198 3.661112 4.525560 12.154465 2.547077 18 C 1.378694 6.016327 7.784963 6.865582 4.404422 19 C 6.838839 5.091027 4.839921 14.169360 3.864693 20 C 6.810638 4.649397 4.983355 13.511659 3.841329 21 C 6.033575 2.199837 1.321850 12.262885 3.532252 22 C 2.313115 6.493644 7.967140 7.770313 4.786894 23 C 7.377821 5.257278 5.110510 14.437722 4.329266 24 C 2.456036 6.720774 8.646518 5.390158 5.504963 25 C 6.433112 1.322148 1.354853 11.768143 4.084452 26 C 3.735056 7.952299 9.793097 4.831895 6.808665 27 C 2.834903 6.440432 8.542243 4.834452 5.529396 28 C 4.871593 8.793503 10.714936 3.509022 7.898504 29 C 4.217822 7.448521 9.580810 3.511581 6.821628 30 C 5.066451 8.570408 10.619590 2.595381 7.905915 31 C 6.468037 9.698399 11.763410 1.159612 9.226411 32 H 3.327088 4.964032 5.975631 10.936279 2.141834 33 H 2.941014 2.716488 4.200882 9.325711 2.162368 34 H 3.963718 3.304068 3.917953 10.955849 2.197212 35 H 2.798408 5.327312 7.104892 9.326712 2.824708 36 H 4.063836 5.509702 6.830688 11.074539 2.769646 37 H 3.273943 6.411378 7.882712 10.188202 3.500171 38 H 3.758881 2.000147 4.091339 9.619177 1.934404 39 H 5.238668 3.566862 4.853725 11.448875 2.708104 40 H 7.575190 5.908129 5.357148 15.012316 4.726863 41 H 7.550847 5.240312 5.595398 13.920322 4.710303 42 H 6.355536 3.227542 2.150854 12.858449 3.921042 43 H 3.355244 7.340102 8.712080 7.736556 5.803123 44 H 7.158299 2.101010 2.148986 11.969056 4.924219 45 H 4.091358 8.411450 10.104188 5.634152 7.119311 46 H 2.461071 5.629295 7.798272 5.654204 4.722916 47 H 5.835865 9.773894 11.635183 3.488798 8.888254 48 H 4.850071 7.532945 9.720979 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892273 3.867348 2.493819 0.000000 16 C 3.173010 3.085689 1.393390 3.859419 4.490455 17 C 3.557835 3.644794 1.394750 3.618241 4.906228 18 C 3.671335 4.390771 5.883862 4.290999 2.217237 19 C 4.450756 4.387591 2.448620 4.880432 5.828771 20 C 4.735821 4.804301 2.438019 4.683213 6.161378 21 C 4.826924 2.529375 3.452458 6.031747 5.404837 22 C 3.915543 4.534749 6.174737 4.771416 2.436475 23 C 5.073291 5.078183 2.793414 5.202018 6.525058 24 C 4.936923 5.496858 7.012080 5.346374 3.584050 25 C 5.612069 3.472981 4.080617 6.529609 6.168959 26 C 6.158957 6.675973 8.318081 6.586643 4.723079 27 C 5.214417 5.678877 6.994704 5.425120 4.119272 28 C 7.350359 7.785778 9.413004 7.668706 5.971555 29 C 6.575384 6.946465 8.261459 6.692277 5.504191 30 C 7.531143 7.905141 9.390064 7.716537 6.299791 31 C 8.911609 9.227539 10.690917 9.029896 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175634 2.618883 34 H 2.743003 1.089171 2.866596 4.223856 3.054093 35 H 2.164646 4.179446 3.549304 1.090393 2.748824 36 H 2.171201 4.246903 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022626 1.092554 2.726854 38 H 3.222407 2.419338 2.720801 3.771888 3.750697 39 H 3.737921 3.885604 2.128409 3.606943 4.928007 40 H 5.167162 5.066202 3.424111 5.667720 6.473079 41 H 5.614698 5.714451 3.422377 5.379478 7.016630 42 H 4.981809 2.865564 3.745368 6.269515 5.555500 43 H 4.951031 5.405477 7.173816 5.815565 3.496365 44 H 6.468583 4.456013 4.879427 7.253674 7.021182 45 H 6.341022 6.897354 8.601456 6.865040 4.848796 46 H 4.564513 5.031210 6.130401 4.701230 3.713344 47 H 8.288517 8.712981 10.405921 8.628123 6.867542 48 H 7.040398 7.345935 8.495965 7.042678 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491764 4.159099 6.818428 4.215569 4.791868 22 C 6.646800 7.273686 1.367406 8.001196 8.542298 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890914 7.762435 1.475678 9.245006 9.135362 25 C 4.666042 4.190032 7.299443 5.280022 4.851718 26 C 9.115344 9.127096 2.510762 10.481139 10.494479 27 C 8.058937 7.517310 2.482092 9.366386 8.896021 28 C 10.301879 10.113299 3.780892 11.660630 11.493867 29 C 9.375992 8.681283 3.761776 10.665400 10.048622 30 C 10.420918 9.916493 4.270238 11.746659 11.294460 31 C 11.767715 11.135091 5.705981 13.078522 12.502731 32 H 2.754503 3.835488 4.311137 3.979369 4.804537 33 H 4.136648 4.474071 3.596611 5.461204 5.726622 34 H 2.925424 4.168169 4.666876 4.207782 5.167315 35 H 4.583807 3.832181 4.100560 5.607199 4.993654 36 H 3.406227 2.990245 5.353786 4.191212 3.845355 37 H 4.579314 4.618851 4.323573 5.545392 5.575184 38 H 3.999830 2.888771 4.900288 5.050720 4.202138 39 H 3.348938 1.083056 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389173 4.640258 7.065924 4.039975 5.153785 43 H 7.562939 8.310614 2.211318 8.906863 9.566121 44 H 5.551198 4.730310 8.029458 6.047693 5.283375 45 H 9.255999 9.530185 2.741044 10.622080 10.870137 46 H 7.278565 6.543912 2.668203 8.543993 7.914403 47 H 11.243196 11.149541 4.656573 12.609544 12.527830 48 H 9.700016 8.750820 4.629251 10.935667 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793915 8.835907 0.000000 24 C 7.817031 2.539588 9.776611 0.000000 25 C 2.088616 7.704303 5.338467 7.997323 0.000000 26 C 8.938984 3.035940 11.084370 1.399933 9.195456 27 C 7.884298 3.763270 9.710481 1.399827 7.702754 28 C 9.965338 4.416114 12.180646 2.421252 10.009218 29 C 9.027888 4.946907 10.939487 2.420815 8.652378 30 C 10.007005 5.211785 12.117221 2.794780 9.764394 31 C 11.236804 6.623737 13.388198 4.230548 10.841761 32 H 4.831096 4.224016 4.836648 5.693118 5.969598 33 H 3.243403 3.829502 6.113355 4.585558 3.882363 34 H 2.647155 4.489179 5.156176 5.921545 4.135069 35 H 6.336587 4.874087 5.750337 4.904310 6.507982 36 H 6.022269 5.793399 4.349345 6.405499 6.493232 37 H 6.910329 4.662601 5.961441 5.391937 7.551030 38 H 3.710289 5.646801 5.099108 5.568623 3.194228 39 H 4.615848 7.252676 3.371002 7.380103 4.214247 40 H 4.697753 8.506257 2.160709 9.964716 6.002140 41 H 5.603664 9.413102 2.143075 9.806595 5.336352 42 H 1.080393 6.910519 4.872185 8.184725 3.148067 43 H 7.604662 1.079786 9.805189 2.944074 8.506702 44 H 3.132450 8.545010 5.901571 8.591554 1.080254 45 H 9.156191 2.749303 11.340012 2.161333 9.637429 46 H 7.197641 4.021167 8.793295 2.144979 6.899011 47 H 10.865020 5.081478 13.177751 3.404591 10.970315 48 H 9.296420 5.885195 11.079635 3.404221 8.682633 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140806 8.074820 7.519129 8.387942 33 H 5.726495 4.789529 6.796233 6.025017 6.925643 34 H 6.987006 6.324526 8.191620 7.632522 8.477415 35 H 6.201697 4.737552 7.149403 5.917439 7.029274 36 H 7.666857 6.402984 8.731526 7.639933 8.721940 37 H 6.497211 5.641530 7.608476 6.888015 7.781192 38 H 6.926349 5.151287 7.762803 6.223343 7.459305 39 H 8.772869 6.957405 9.651410 8.028818 9.322659 40 H 11.143023 10.193598 12.371247 11.519812 12.545816 41 H 11.188286 9.440394 12.115182 10.514604 11.810776 42 H 9.238871 8.418557 10.348220 9.620564 10.522995 43 H 2.934096 4.300160 4.263566 5.301773 5.288122 44 H 9.792654 8.146967 10.498741 8.976911 10.127217 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238699 3.322199 0.000000 34 H 9.841015 2.599021 1.779351 0.000000 35 H 8.278153 3.058740 4.261121 4.720133 0.000000 36 H 10.008275 2.496805 4.737953 4.537814 1.776506 37 H 9.099709 2.478572 4.893222 4.857087 1.774729 38 H 8.624276 4.034606 2.557308 3.475647 3.466685 39 H 10.472435 4.285711 4.507767 4.622782 3.501477 40 H 13.904330 4.514571 6.141125 4.681943 6.487685 41 H 12.955639 5.777864 6.575292 6.168809 5.545186 42 H 11.801540 4.751554 3.639201 2.544053 6.733993 43 H 6.629018 5.160645 4.661183 5.263401 5.932406 44 H 11.108820 6.907180 4.771610 5.186596 7.116733 45 H 4.584772 6.835421 5.986991 7.042454 6.638841 46 H 4.601056 5.573719 4.243889 5.789897 3.927059 47 H 2.673484 8.952191 7.713053 9.051027 8.152400 48 H 2.675298 8.048726 6.475253 8.136749 6.159153 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969467 4.807582 0.000000 39 H 3.114201 4.662202 2.413472 0.000000 40 H 5.007803 6.207915 6.026121 4.947820 0.000000 41 H 4.500221 6.268655 4.752594 2.497633 4.296163 42 H 6.248689 7.041158 4.525515 5.267160 4.289708 43 H 6.833330 5.630707 6.634498 8.310796 9.344196 44 H 7.180136 8.307860 3.719394 4.592601 6.800070 45 H 7.953060 6.665702 7.481918 9.286306 11.196327 46 H 5.601867 5.076279 4.192822 5.928584 9.423359 47 H 9.703378 8.498831 8.809611 10.713115 13.283104 48 H 7.904884 7.330863 6.277387 7.993174 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055532 0.000000 43 H 10.456075 7.579686 0.000000 44 H 5.570304 4.163439 9.350209 0.000000 45 H 11.633140 9.333763 2.299874 10.316064 0.000000 46 H 8.415277 7.800386 4.763201 7.314293 4.292755 47 H 13.169177 11.201625 4.722876 11.469443 2.457480 48 H 10.449410 9.982965 6.317877 8.883978 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407004134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985294807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3413 3123. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2059 123. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000067 -0.000001830 -0.000001228 2 9 0.000000048 -0.000001296 -0.000000434 3 9 -0.000000123 0.000000924 -0.000000251 4 8 -0.000000037 0.000000830 0.000000333 5 7 0.000000268 -0.000000243 0.000001896 6 7 -0.000000055 -0.000000146 -0.000000670 7 7 -0.000000068 0.000000301 0.000002049 8 7 0.000000055 -0.000000529 0.000002766 9 7 -0.000000078 0.000001208 0.000000343 10 6 -0.000000030 -0.000000025 -0.000000051 11 6 0.000000038 -0.000000182 -0.000000993 12 6 -0.000000043 -0.000000812 0.000000621 13 6 -0.000000107 0.000000299 -0.000000216 14 6 -0.000000037 0.000000603 -0.000001725 15 6 0.000000121 -0.000000615 -0.000000984 16 6 0.000000101 -0.000000298 -0.000000237 17 6 -0.000000030 0.000001209 0.000000170 18 6 -0.000000030 -0.000000693 -0.000000860 19 6 0.000000018 -0.000000173 -0.000000291 20 6 -0.000000093 0.000001447 0.000000013 21 6 -0.000000114 -0.000001108 0.000001808 22 6 0.000000189 -0.000001802 -0.000000923 23 6 -0.000000003 0.000000780 -0.000000270 24 6 0.000000060 -0.000000349 -0.000000529 25 6 -0.000000047 0.000000289 0.000002828 26 6 0.000000142 -0.000000791 -0.000000698 27 6 -0.000000025 0.000000511 -0.000000205 28 6 -0.000000020 -0.000000379 -0.000000603 29 6 0.000000115 0.000000899 0.000000189 30 6 0.000000068 0.000000499 -0.000000162 31 6 -0.000000316 0.000000748 0.000000284 32 1 0.000000088 -0.000000794 -0.000001273 33 1 0.000000059 -0.000000764 0.000000765 34 1 0.000000165 -0.000001398 0.000000488 35 1 -0.000000059 0.000001146 -0.000001431 36 1 -0.000000052 0.000000945 -0.000001763 37 1 -0.000000045 0.000000379 -0.000002412 38 1 -0.000000113 0.000000953 0.000000941 39 1 -0.000000130 0.000001738 0.000000219 40 1 0.000000039 -0.000000732 -0.000000486 41 1 -0.000000158 0.000002145 0.000000123 42 1 0.000000134 -0.000001528 0.000001766 43 1 0.000000195 -0.000002303 -0.000001008 44 1 -0.000000063 0.000000831 0.000003326 45 1 0.000000099 -0.000001561 -0.000000984 46 1 -0.000000089 0.000000888 -0.000000045 47 1 0.000000032 -0.000000828 -0.000000589 48 1 -0.000000133 0.000001609 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000917 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 0.000000058 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= -1.73D-11 DEPred=-4.00D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.75078227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041084D-03 Quartic linear search produced a step of -0.33549. Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 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1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A20 1.87557 0.00000 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0.00000 -0.88383 D46 -2.96769 0.00000 0.00000 0.00000 0.00000 -2.96768 D47 1.20919 0.00000 0.00000 0.00000 0.00000 1.20920 D48 -3.05982 0.00000 0.00000 -0.00000 0.00000 -3.05982 D49 0.07817 0.00000 0.00000 0.00000 0.00000 0.07817 D50 1.16152 0.00000 0.00000 -0.00000 0.00000 1.16153 D51 -1.98368 0.00000 0.00000 0.00000 0.00000 -1.98367 D52 -0.95684 0.00000 0.00000 -0.00000 0.00000 -0.95684 D53 2.18115 0.00000 0.00000 0.00000 0.00000 2.18115 D54 1.11781 -0.00000 0.00000 0.00000 0.00001 1.11782 D55 -0.98362 -0.00000 0.00000 0.00000 0.00001 -0.98361 D56 -3.07332 -0.00000 0.00000 0.00000 0.00001 -3.07331 D57 -1.06847 0.00000 0.00000 0.00000 0.00001 -1.06847 D58 3.11329 0.00000 0.00000 0.00000 0.00001 3.11329 D59 1.02358 0.00000 0.00000 0.00000 0.00001 1.02359 D60 -3.12316 0.00000 0.00000 0.00000 0.00001 -3.12315 D61 1.05860 0.00000 0.00000 0.00000 0.00001 1.05861 D62 -1.03110 0.00000 0.00000 0.00000 0.00001 -1.03110 D63 1.92894 -0.00000 0.00000 0.00000 0.00001 1.92894 D64 -1.21814 0.00000 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0.00000 -3.14113 D83 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 0.00000 -0.00769 D85 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 -0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 -0.00000 0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93236 -0.00000 -0.00001 -0.00001 -0.00001 -2.93237 D90 0.21105 -0.00000 -0.00000 -0.00001 -0.00001 0.21103 D91 0.22475 -0.00000 -0.00001 -0.00001 -0.00001 0.22474 D92 -2.91502 -0.00000 -0.00001 -0.00001 -0.00001 -2.91504 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13985 D98 -0.00265 -0.00000 -0.00000 0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000010 0.000004 NO Predicted change in Energy=-1.491503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716872 2.594894 2 9 0 -3.549012 -0.961872 1.776664 3 9 0 -6.994112 -0.947346 -1.385862 4 8 0 -0.814747 0.224926 -1.275976 5 7 0 -2.101900 2.015405 0.698684 6 7 0 1.550927 -1.060920 0.252292 7 7 0 -1.836199 2.723538 -0.423187 8 7 0 -3.642102 3.569122 0.631594 9 7 0 8.616245 1.014767 -1.665540 10 6 0 -1.510492 -0.227559 -0.142386 11 6 0 -0.881038 -1.589886 0.279220 12 6 0 -1.350825 0.812438 0.994244 13 6 0 -2.997670 -0.432031 -0.467444 14 6 0 -0.814499 -2.562928 -0.902287 15 6 0 0.484313 -1.420836 0.894333 16 6 0 -3.942818 -0.785173 0.493556 17 6 0 -3.470372 -0.263539 -1.768786 18 6 0 2.651575 -0.990974 1.079624 19 6 0 -5.287140 -0.963894 0.218987 20 6 0 -4.810638 -0.433412 -2.097500 21 6 0 -3.185549 2.525982 1.302939 22 6 0 2.407050 -1.309683 2.386693 23 6 0 -5.697942 -0.780521 -1.092142 24 6 0 3.945297 -0.575426 0.504096 25 6 0 -2.786465 3.642790 -0.416301 26 6 0 5.143791 -0.717368 1.213518 27 6 0 3.978003 -0.023373 -0.781860 28 6 0 6.346648 -0.308197 0.660815 29 6 0 5.176104 0.387215 -1.344898 30 6 0 6.366441 0.247982 -0.623225 31 6 0 7.610789 0.671984 -1.200504 32 1 0 -1.537711 -2.008205 1.047576 33 1 0 -0.294328 1.072317 1.085253 34 1 0 -1.710213 0.424356 1.946360 35 1 0 -0.148929 -2.172587 -1.672746 36 1 0 -1.807668 -2.710417 -1.333195 37 1 0 -0.435147 -3.531226 -0.567376 38 1 0 -0.997092 1.175211 -1.371440 39 1 0 -2.754328 0.001180 -2.537042 40 1 0 -5.985200 -1.234252 1.000769 41 1 0 -5.166147 -0.300260 -3.111874 42 1 0 -3.593497 2.113617 2.214413 43 1 0 3.090658 -1.315296 3.222507 44 1 0 -2.856914 4.391231 -1.192072 45 1 0 5.146233 -1.162933 2.202315 46 1 0 3.049897 0.079725 -1.331652 47 1 0 7.271345 -0.422561 1.214918 48 1 0 5.194715 0.816577 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605402 4.266534 6.290536 0.000000 5 N 5.066727 3.481430 6.087443 2.960044 0.000000 6 N 2.560455 5.323805 8.701387 3.096033 4.796476 7 N 5.960384 4.621181 6.403608 2.830843 1.353013 8 N 7.148895 4.674373 5.975331 4.776653 2.188781 9 N 9.351760 12.796459 15.735671 9.472023 11.021318 10 C 3.851078 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123272 6.368283 2.390936 3.829436 12 C 3.658204 2.931277 6.372474 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855206 14 C 3.924388 4.149424 6.405588 2.812788 5.018131 15 C 1.746808 4.154138 7.832644 3.017670 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357722 17 C 6.243757 3.614426 3.609843 2.744778 3.626942 18 C 2.535818 6.239711 9.955893 4.363789 5.637283 19 C 6.533472 2.333978 2.342982 4.863179 4.387721 20 C 7.389970 4.108542 2.353320 4.132246 4.599197 21 C 5.931044 3.538594 5.813674 4.191225 1.341681 22 C 1.716823 5.997315 10.136335 5.113722 5.851172 23 C 7.488398 3.588989 1.339461 4.989020 4.894464 24 C 3.983694 7.611402 11.107696 5.144632 6.581706 25 C 7.093366 5.156887 6.301880 4.038379 2.088110 26 C 4.710919 8.714455 12.415246 6.526076 7.761000 27 C 4.967476 8.005172 11.027503 4.824547 6.581325 28 C 6.084588 9.979805 13.511968 7.437806 8.762335 29 C 6.286457 9.364392 12.243238 5.993445 7.732824 30 C 6.762838 10.273238 13.435579 7.210830 8.751229 31 C 8.194578 11.665084 14.695568 8.437726 9.987393 32 H 2.779035 2.381536 6.067895 3.302794 4.077925 33 H 3.339751 3.899865 7.421088 2.562092 2.075130 34 H 3.327044 2.309027 6.395690 3.350386 2.059503 35 H 4.385495 4.992477 6.959888 2.519685 5.193943 36 H 4.792728 3.970001 5.478174 3.099259 5.152523 37 H 3.834288 4.668218 7.096926 3.841209 5.928413 38 H 5.211159 4.581482 6.361580 0.972319 2.492376 39 H 6.448614 4.490774 4.494517 2.324290 3.866870 40 H 6.940282 2.571228 2.606956 5.834925 5.072627 41 H 8.342753 5.191402 2.596015 4.751950 5.410385 42 H 5.805430 3.106805 5.821998 4.844731 2.128836 43 H 2.454235 6.804454 11.093919 6.153115 6.665276 44 H 8.042150 6.160204 6.756801 4.640645 3.128827 45 H 4.446119 8.707979 12.661337 7.039741 8.055940 46 H 4.891284 7.368321 10.096530 3.867771 5.866014 47 H 6.788082 10.848343 14.510090 8.485793 9.698860 48 H 7.106961 9.826708 12.352719 6.131578 7.994533 6 7 8 9 10 6 N 0.000000 7 N 5.123575 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609551 10.663815 12.730619 0.000000 10 C 3.197272 2.982265 4.422397 10.315725 0.000000 11 C 2.488973 4.473403 5.861998 10.038162 1.558814 12 C 3.532722 2.428374 3.602884 10.317843 1.548875 13 C 4.647931 3.362824 4.199096 11.764850 1.535959 14 C 3.030565 5.405564 6.924606 10.115404 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545180 16 C 5.505950 4.193962 4.366849 12.869793 2.575183 17 C 5.471199 3.661118 4.525551 12.154466 2.547077 18 C 1.378694 6.016325 7.784959 6.865581 4.404420 19 C 6.838837 5.091025 4.839900 14.169357 3.864693 20 C 6.810638 4.649402 4.983343 13.511661 3.841329 21 C 6.033567 2.199837 1.321850 12.262870 3.532246 22 C 2.313115 6.493648 7.967142 7.770313 4.786896 23 C 7.377821 5.257279 5.110493 14.437722 4.329266 24 C 2.456036 6.720768 8.646512 5.390157 5.504960 25 C 6.433107 1.322148 1.354853 11.768131 4.084450 26 C 3.735057 7.952289 9.793087 4.831894 6.808661 27 C 2.834902 6.440428 8.542241 4.834451 5.529394 28 C 4.871593 8.793490 10.714924 3.509022 7.898499 29 C 4.217821 7.448514 9.580805 3.511581 6.821624 30 C 5.066451 8.570397 10.619580 2.595380 7.905911 31 C 6.468037 9.698386 11.763399 1.159612 9.226406 32 H 3.327088 4.964034 5.975624 10.936278 2.141834 33 H 2.941002 2.716485 4.200885 9.325690 2.162367 34 H 3.963703 3.304068 3.917954 10.955827 2.197212 35 H 2.798407 5.327318 7.104891 9.326711 2.824711 36 H 4.063837 5.509700 6.830678 11.074539 2.769643 37 H 3.273951 6.411381 7.882705 10.188215 3.500171 38 H 3.758881 2.000150 4.091337 9.619173 1.934404 39 H 5.238669 3.566872 4.853721 11.448878 2.708103 40 H 7.575188 5.908126 5.357126 15.012311 4.726864 41 H 7.550848 5.240319 5.595389 13.920328 4.710303 42 H 6.355525 3.227542 2.150854 12.858433 3.921035 43 H 3.355244 7.340108 8.712086 7.736557 5.803125 44 H 7.158296 2.101010 2.148986 11.969047 4.924217 45 H 4.091360 8.411438 10.104175 5.634151 7.119308 46 H 2.461068 5.629297 7.798274 5.654204 4.722915 47 H 5.835866 9.773878 11.635168 3.488797 8.888249 48 H 4.850070 7.532940 9.720977 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859426 4.490454 17 C 3.557833 3.644796 1.394750 3.618241 4.906228 18 C 3.671335 4.390762 5.883860 4.291000 2.217237 19 C 4.450757 4.387591 2.448620 4.880439 5.828770 20 C 4.735819 4.804303 2.438019 4.683214 6.161377 21 C 4.826918 2.529375 3.452448 6.031741 5.404832 22 C 3.915543 4.534748 6.174737 4.771414 2.436475 23 C 5.073290 5.078184 2.793414 5.202022 6.525057 24 C 4.936922 5.496846 7.012078 5.346376 3.584050 25 C 5.612067 3.472980 4.080611 6.529607 6.168959 26 C 6.158958 6.675958 8.318079 6.586649 4.723080 27 C 5.214415 5.678867 6.994703 5.425119 4.119271 28 C 7.350360 7.785762 9.413001 7.668711 5.971555 29 C 6.575383 6.946453 8.261458 6.692278 5.504191 30 C 7.531143 7.905126 9.390062 7.716540 6.299791 31 C 8.911609 9.227523 10.690914 9.029899 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175632 2.618882 34 H 2.743002 1.089171 2.866600 4.223856 3.054085 35 H 2.164646 4.179445 3.549312 1.090393 2.748822 36 H 2.171201 4.246903 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726856 38 H 3.222407 2.419337 2.720799 3.771886 3.750700 39 H 3.737918 3.885606 2.128408 3.606938 4.928007 40 H 5.167163 5.066203 3.424111 5.667728 6.473077 41 H 5.614696 5.714454 3.422377 5.379478 7.016629 42 H 4.981801 2.865564 3.745356 6.269507 5.555493 43 H 4.951031 5.405477 7.173816 5.815563 3.496365 44 H 6.468582 4.456012 4.879422 7.253672 7.021183 45 H 6.341024 6.897340 8.601453 6.865047 4.848797 46 H 4.564510 5.031204 6.130401 4.701226 3.713343 47 H 8.288518 8.712964 10.405917 8.628129 6.867543 48 H 7.040396 7.345924 8.495964 7.042676 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791233 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491748 4.159092 6.818421 4.215552 4.791859 22 C 6.646797 7.273686 1.367406 8.001193 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890910 7.762436 1.475678 9.245004 9.135363 25 C 4.666031 4.190030 7.299441 5.280010 4.851714 26 C 9.115339 9.127096 2.510762 10.481135 10.494480 27 C 8.058935 7.517312 2.482092 9.366384 8.896024 28 C 10.301874 10.113300 3.780892 11.660625 11.493868 29 C 9.375988 8.681285 3.761776 10.665398 10.048625 30 C 10.420913 9.916494 4.270238 11.746656 11.294462 31 C 11.767710 11.135092 5.705980 13.078518 12.502734 32 H 2.754503 3.835484 4.311137 3.979367 4.804532 33 H 4.136648 4.474071 3.596603 5.461204 5.726622 34 H 2.925428 4.168174 4.666861 4.207787 5.167321 35 H 4.583817 3.832189 4.100557 5.607211 4.993664 36 H 3.406237 2.990240 5.353786 4.191222 3.845353 37 H 4.579316 4.618847 4.323580 5.545394 5.575181 38 H 3.999828 2.888771 4.900290 5.050717 4.202138 39 H 3.348938 1.083056 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389153 4.640249 7.065915 4.039955 5.153774 43 H 7.562936 8.310615 2.211318 8.906858 9.566121 44 H 5.551188 4.730308 8.029458 6.047682 5.283372 45 H 9.255994 9.530186 2.741044 10.622076 10.870137 46 H 7.278564 6.543914 2.668203 8.543992 7.914406 47 H 11.243190 11.149541 4.656573 12.609540 12.527831 48 H 9.700014 8.750822 4.629251 10.935666 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793902 8.835905 0.000000 24 C 7.817022 2.539588 9.776610 0.000000 25 C 2.088616 7.704308 5.338459 7.997318 0.000000 26 C 8.938971 3.035939 11.084369 1.399933 9.195446 27 C 7.884292 3.763272 9.710482 1.399827 7.702753 28 C 9.965323 4.416114 12.180645 2.421252 10.009207 29 C 9.027880 4.946908 10.939487 2.420815 8.652374 30 C 10.006992 5.211785 12.117221 2.794780 9.764385 31 C 11.236790 6.623737 13.388198 4.230547 10.841750 32 H 4.831090 4.224016 4.836644 5.693119 5.969595 33 H 3.243406 3.829505 6.113355 4.585545 3.882363 34 H 2.647157 4.489169 5.156182 5.921527 4.135070 35 H 6.336585 4.874082 5.750348 4.904309 6.507984 36 H 6.022261 5.793399 4.349350 6.405500 6.493226 37 H 6.910322 4.662603 5.961440 5.391947 7.551028 38 H 3.710287 5.646808 5.099107 5.568624 3.194228 39 H 4.615846 7.252678 3.371002 7.380106 4.214249 40 H 4.697734 8.506253 2.160709 9.964712 6.002127 41 H 5.603659 9.413102 2.143075 9.806598 5.336351 42 H 1.080393 6.910515 4.872170 8.184714 3.148066 43 H 7.604665 1.079786 9.805187 2.944074 8.506710 44 H 3.132449 8.545016 5.901563 8.591551 1.080254 45 H 9.156176 2.749301 11.340010 2.161333 9.637418 46 H 7.197640 4.021169 8.793297 2.144979 6.899016 47 H 10.865003 5.081477 13.177750 3.404590 10.970301 48 H 9.296414 5.885197 11.079636 3.404221 8.682631 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726478 4.789515 6.796214 6.025000 6.925624 34 H 6.986984 6.324511 8.191597 7.632504 8.477394 35 H 6.201698 4.737548 7.149404 5.917436 7.029274 36 H 7.666862 6.402981 8.731530 7.639930 8.721940 37 H 6.497225 5.641536 7.608490 6.888023 7.781204 38 H 6.926348 5.151289 7.762801 6.223343 7.459303 39 H 8.772872 6.957409 9.651413 8.028822 9.322662 40 H 11.143018 10.193596 12.371242 11.519810 12.545812 41 H 11.188289 9.440398 12.115185 10.514609 11.810780 42 H 9.238856 8.418550 10.348204 9.620554 10.522981 43 H 2.934094 4.300163 4.263565 5.301775 5.288123 44 H 9.792646 8.146969 10.498732 8.976909 10.127210 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238679 3.322204 0.000000 34 H 9.840993 2.599023 1.779351 0.000000 35 H 8.278153 3.058740 4.261115 4.720132 0.000000 36 H 10.008276 2.496808 4.737950 4.537817 1.776506 37 H 9.099721 2.478570 4.893222 4.857086 1.774729 38 H 8.624272 4.034606 2.557305 3.475647 3.466687 39 H 10.472438 4.285705 4.507766 4.622786 3.501482 40 H 13.904325 4.514571 6.141125 4.681948 6.487697 41 H 12.955644 5.777859 6.575292 6.168815 5.545194 42 H 11.801525 4.751545 3.639206 2.544055 6.733988 43 H 6.629019 5.160644 4.661189 5.263393 5.932400 44 H 11.108811 6.907178 4.771609 5.186596 7.116737 45 H 4.584772 6.835424 5.986976 7.042432 6.638843 46 H 4.601056 5.573717 4.243879 5.789886 3.927052 47 H 2.673484 8.952192 7.713033 9.051003 8.152402 48 H 2.675298 8.048724 6.475237 8.136733 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114189 4.662196 2.413473 0.000000 40 H 5.007816 6.207918 6.026118 4.947820 0.000000 41 H 4.500216 6.268650 4.752594 2.497633 4.296163 42 H 6.248681 7.041149 4.525513 5.267155 4.289686 43 H 6.833329 5.630708 6.634506 8.310799 9.344190 44 H 7.180129 8.307859 3.719395 4.592605 6.800057 45 H 7.953067 6.665719 7.481917 9.286308 11.196321 46 H 5.601859 5.076279 4.192826 5.928588 9.423358 47 H 9.703384 8.498847 8.809607 10.713117 13.283098 48 H 7.904879 7.330868 6.277386 7.993178 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055524 0.000000 43 H 10.456076 7.579685 0.000000 44 H 5.570304 4.163438 9.350218 0.000000 45 H 11.633142 9.333746 2.299869 10.316055 0.000000 46 H 8.415281 7.800383 4.763204 7.314300 4.292755 47 H 13.169180 11.201606 4.722873 11.469431 2.457479 48 H 10.449415 9.982958 6.317880 8.883979 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413134174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991424476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000138 -0.000001815 -0.000001159 2 9 0.000000082 -0.000001289 -0.000000430 3 9 -0.000000109 0.000000934 -0.000000275 4 8 -0.000000102 0.000000861 0.000000256 5 7 -0.000000042 -0.000000509 0.000001640 6 7 0.000000017 -0.000000240 -0.000000738 7 7 -0.000000092 0.000000242 0.000002084 8 7 0.000000145 -0.000000390 0.000002830 9 7 -0.000000143 0.000001128 0.000000348 10 6 -0.000000013 0.000000093 -0.000000009 11 6 0.000000011 -0.000000205 -0.000001018 12 6 0.000000031 -0.000000777 0.000000684 13 6 -0.000000026 0.000000313 -0.000000034 14 6 -0.000000039 0.000000659 -0.000001660 15 6 0.000000063 -0.000000640 -0.000001005 16 6 0.000000098 -0.000000383 -0.000000301 17 6 -0.000000069 0.000001249 0.000000077 18 6 0.000000106 -0.000000816 -0.000000761 19 6 -0.000000043 -0.000000215 -0.000000406 20 6 -0.000000128 0.000001460 -0.000000005 21 6 0.000000043 -0.000001044 0.000001996 22 6 0.000000092 -0.000001631 -0.000000992 23 6 0.000000029 0.000000712 -0.000000119 24 6 0.000000026 -0.000000379 -0.000000550 25 6 -0.000000014 0.000000304 0.000002726 26 6 0.000000014 -0.000000871 -0.000000717 27 6 -0.000000070 0.000000552 -0.000000062 28 6 0.000000029 -0.000000525 -0.000000463 29 6 -0.000000128 0.000000980 0.000000052 30 6 -0.000000084 0.000000387 -0.000000030 31 6 0.000000164 0.000000957 0.000000075 32 1 0.000000065 -0.000000793 -0.000001260 33 1 0.000000068 -0.000000784 0.000000835 34 1 0.000000086 -0.000001381 0.000000480 35 1 -0.000000079 0.000001165 -0.000001463 36 1 -0.000000075 0.000000919 -0.000001759 37 1 -0.000000012 0.000000377 -0.000002408 38 1 -0.000000042 0.000000974 0.000000911 39 1 -0.000000123 0.000001812 0.000000205 40 1 0.000000077 -0.000000762 -0.000000504 41 1 -0.000000154 0.000002188 0.000000132 42 1 0.000000109 -0.000001585 0.000001765 43 1 0.000000148 -0.000002261 -0.000001014 44 1 -0.000000074 0.000000835 0.000003316 45 1 0.000000127 -0.000001572 -0.000001027 46 1 -0.000000081 0.000000974 -0.000000018 47 1 0.000000089 -0.000000889 -0.000000611 48 1 -0.000000115 0.000001682 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000000919 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 0.000000052 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=-1.49D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.40121228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00000 0.00000 -0.74549 D7 1.36991 0.00000 0.00000 0.00000 0.00000 1.36991 D8 3.03581 0.00000 0.00000 0.00001 0.00001 3.03582 D9 0.01143 0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 0.00000 0.00000 0.00001 0.00001 -1.03236 D11 1.05129 0.00000 0.00000 0.00001 0.00001 1.05129 D12 3.11690 -0.00000 0.00000 0.00001 0.00001 3.11691 D13 1.96474 0.00000 0.00000 0.00003 0.00003 1.96477 D14 -2.23479 0.00000 0.00000 0.00003 0.00003 -2.23476 D15 -0.16917 0.00000 0.00000 0.00003 0.00003 -0.16914 D16 -0.01773 -0.00000 0.00000 0.00000 0.00000 -0.01773 D17 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D18 -3.02688 -0.00000 0.00000 -0.00002 -0.00002 -3.02690 D19 0.11943 -0.00000 0.00000 -0.00002 -0.00002 0.11941 D20 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D21 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D22 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D23 -3.12669 -0.00000 0.00000 -0.00000 -0.00000 -3.12669 D24 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D25 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D26 0.01536 0.00000 0.00000 -0.00000 -0.00000 0.01536 D27 -3.13120 -0.00000 0.00000 0.00000 0.00000 -3.13120 D28 -0.00836 -0.00000 0.00000 0.00000 0.00000 -0.00836 D29 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D30 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90578 D31 1.26151 -0.00000 0.00000 -0.00000 -0.00000 1.26151 D32 -2.97533 0.00000 0.00000 -0.00000 -0.00000 -2.97533 D33 -2.97621 0.00000 0.00000 -0.00001 -0.00001 -2.97622 D34 -0.80892 -0.00000 0.00000 -0.00001 -0.00001 -0.80893 D35 1.23742 0.00000 0.00000 -0.00001 -0.00001 1.23742 D36 1.19003 -0.00000 0.00000 -0.00000 -0.00000 1.19003 D37 -2.92586 -0.00000 0.00000 -0.00000 -0.00000 -2.92587 D38 -0.87952 -0.00000 0.00000 -0.00000 -0.00000 -0.87952 D39 1.23619 -0.00000 0.00000 -0.00001 -0.00001 1.23619 D40 -0.84766 -0.00000 0.00000 -0.00001 -0.00001 -0.84766 D41 -2.95396 0.00000 0.00000 -0.00001 -0.00001 -2.95397 D42 -2.99277 -0.00000 0.00000 -0.00001 -0.00001 -2.99278 D43 1.20657 0.00000 0.00000 -0.00001 -0.00001 1.20656 D44 -0.89974 0.00000 0.00000 -0.00001 -0.00001 -0.89974 D45 -0.88383 -0.00000 0.00000 -0.00001 -0.00001 -0.88384 D46 -2.96768 -0.00000 0.00000 -0.00001 -0.00001 -2.96769 D47 1.20920 -0.00000 0.00000 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-0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12286 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93237 0.00000 0.00000 0.00002 0.00002 -2.93235 D90 0.21103 0.00000 0.00000 0.00002 0.00002 0.21105 D91 0.22474 0.00000 0.00000 0.00002 0.00002 0.22476 D92 -2.91504 0.00000 0.00000 0.00002 0.00002 -2.91502 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00000 -0.00000 0.02599 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.736877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716840 2.594903 2 9 0 -3.549017 -0.961901 1.776656 3 9 0 -6.994106 -0.947381 -1.385882 4 8 0 -0.814749 0.224936 -1.275969 5 7 0 -2.101914 2.015408 0.698687 6 7 0 1.550929 -1.060913 0.252294 7 7 0 -1.836210 2.723540 -0.423184 8 7 0 -3.642097 3.569145 0.631607 9 7 0 8.616255 1.014726 -1.665558 10 6 0 -1.510497 -0.227554 -0.142382 11 6 0 -0.881036 -1.589879 0.279224 12 6 0 -1.350841 0.812441 0.994251 13 6 0 -2.997673 -0.432035 -0.467445 14 6 0 -0.814495 -2.562920 -0.902282 15 6 0 0.484313 -1.420822 0.894338 16 6 0 -3.942821 -0.785194 0.493548 17 6 0 -3.470372 -0.263535 -1.768788 18 6 0 2.651576 -0.990960 1.079627 19 6 0 -5.287140 -0.963927 0.218973 20 6 0 -4.810635 -0.433418 -2.097507 21 6 0 -3.185553 2.525998 1.302949 22 6 0 2.407048 -1.309653 2.386699 23 6 0 -5.697939 -0.780545 -1.092156 24 6 0 3.945299 -0.575422 0.504096 25 6 0 -2.786464 3.642804 -0.416292 26 6 0 5.143795 -0.717380 1.213511 27 6 0 3.978005 -0.023362 -0.781857 28 6 0 6.346654 -0.308220 0.660805 29 6 0 5.176108 0.387216 -1.344899 30 6 0 6.366447 0.247965 -0.623232 31 6 0 7.610798 0.671955 -1.200517 32 1 0 -1.537707 -2.008201 1.047581 33 1 0 -0.294345 1.072322 1.085270 34 1 0 -1.710236 0.424357 1.946363 35 1 0 -0.148929 -2.172575 -1.672743 36 1 0 -1.807664 -2.710416 -1.333187 37 1 0 -0.435135 -3.531215 -0.567372 38 1 0 -0.997095 1.175220 -1.371431 39 1 0 -2.754328 0.001198 -2.537039 40 1 0 -5.985199 -1.234299 1.000750 41 1 0 -5.166142 -0.300259 -3.111881 42 1 0 -3.593501 2.113637 2.214424 43 1 0 3.090655 -1.315255 3.222515 44 1 0 -2.856909 4.391246 -1.192063 45 1 0 5.146237 -1.162952 2.202305 46 1 0 3.049897 0.079749 -1.331644 47 1 0 7.271353 -0.422598 1.214902 48 1 0 5.194719 0.816583 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443020 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605393 4.266535 6.290537 0.000000 5 N 5.066716 3.481450 6.087453 2.960042 0.000000 6 N 2.560455 5.323808 8.701387 3.096034 4.796486 7 N 5.960368 4.621199 6.403619 2.830838 1.353013 8 N 7.148883 4.674417 5.975386 4.776660 2.188781 9 N 9.351761 12.796474 15.735675 9.472032 11.021351 10 C 3.851072 2.894397 5.668722 1.404931 2.467398 11 C 2.836571 3.123264 6.368281 2.390935 3.829437 12 C 3.658193 2.931284 6.372475 2.405504 1.448654 13 C 5.009060 2.370808 4.132867 2.418775 2.855210 14 C 3.924394 4.149408 6.405578 2.812789 5.018131 15 C 1.746809 4.154136 7.832643 3.017667 4.305175 16 C 5.227563 1.353762 3.587325 3.733146 3.357736 17 C 6.243756 3.614425 3.609843 2.744778 3.626939 18 C 2.535818 6.239716 9.955894 4.363788 5.637290 19 C 6.533471 2.333978 2.342982 4.863180 4.387736 20 C 7.389970 4.108542 2.353320 4.132246 4.599197 21 C 5.931035 3.538636 5.813713 4.191231 1.341681 22 C 1.716823 5.997316 10.136336 5.113715 5.851167 23 C 7.488397 3.588988 1.339461 4.989020 4.894474 24 C 3.983694 7.611409 11.107698 5.144634 6.581721 25 C 7.093351 5.156919 6.301917 4.038381 2.088110 26 C 4.710919 8.714465 12.415248 6.526079 7.761023 27 C 4.967475 8.005180 11.027505 4.824551 6.581337 28 C 6.084588 9.979817 13.511970 7.437812 8.762362 29 C 6.286457 9.364403 12.243241 5.993451 7.732843 30 C 6.762837 10.273250 13.435582 7.210837 8.751255 31 C 8.194578 11.665098 14.695571 8.437734 9.987422 32 H 2.779035 2.381525 6.067896 3.302794 4.077927 33 H 3.339729 3.899868 7.421091 2.562095 2.075130 34 H 3.327042 2.309032 6.395686 3.350386 2.059503 35 H 4.385502 4.992463 6.959873 2.519683 5.193942 36 H 4.792732 3.969980 5.478162 3.099265 5.152525 37 H 3.834298 4.668202 7.096919 3.841209 5.928414 38 H 5.211147 4.581489 6.361587 0.972319 2.492374 39 H 6.448614 4.490774 4.494517 2.324290 3.866860 40 H 6.940280 2.571228 2.606957 5.834926 5.072646 41 H 8.342754 5.191402 2.596015 4.751950 5.410382 42 H 5.805423 3.106856 5.822040 4.844739 2.128835 43 H 2.454235 6.804456 11.093920 6.153107 6.665268 44 H 8.042133 6.160235 6.756842 4.640647 3.128827 45 H 4.446120 8.707988 12.661339 7.039743 8.055963 46 H 4.891283 7.368326 10.096531 3.867773 5.866019 47 H 6.788082 10.848356 14.510093 8.485799 9.698891 48 H 7.106960 9.826718 12.352722 6.131585 7.994550 6 7 8 9 10 6 N 0.000000 7 N 5.123579 0.000000 8 N 6.967700 2.255850 0.000000 9 N 7.609551 10.663844 12.730641 0.000000 10 C 3.197278 2.982263 4.422409 10.315738 0.000000 11 C 2.488973 4.473401 5.862010 10.038162 1.558814 12 C 3.532736 2.428375 3.602885 10.317873 1.548875 13 C 4.647934 3.362827 4.199124 11.764859 1.535959 14 C 3.030561 5.405561 6.924621 10.115393 2.552607 15 C 1.295926 4.929141 6.480437 8.866422 2.545180 16 C 5.505952 4.193974 4.366894 12.869803 2.575183 17 C 5.471201 3.661113 4.525574 12.154471 2.547077 18 C 1.378694 6.016326 7.784961 6.865582 4.404424 19 C 6.838838 5.091040 4.839956 14.169366 3.864693 20 C 6.810639 4.649402 4.983378 13.511664 3.841328 21 C 6.033578 2.199837 1.321850 12.262897 3.532258 22 C 2.313115 6.493638 7.967131 7.770314 4.786894 23 C 7.377821 5.257289 5.110543 14.437727 4.329266 24 C 2.456036 6.720777 8.646518 5.390158 5.504967 25 C 6.433112 1.322148 1.354853 11.768155 4.084457 26 C 3.735055 7.952306 9.793100 4.831895 6.808669 27 C 2.834903 6.440436 8.542244 4.834452 5.529401 28 C 4.871592 8.793513 10.714941 3.509022 7.898509 29 C 4.217823 7.448529 9.580814 3.511581 6.821633 30 C 5.066451 8.570419 10.619596 2.595381 7.905921 31 C 6.468037 9.698412 11.763419 1.159612 9.226418 32 H 3.327087 4.964033 5.975640 10.936278 2.141834 33 H 2.941016 2.716487 4.200879 9.325726 2.162368 34 H 3.963723 3.304068 3.917954 10.955863 2.197212 35 H 2.798406 5.327312 7.104899 9.326703 2.824708 36 H 4.063835 5.509700 6.830699 11.074531 2.769644 37 H 3.273941 6.411377 7.882720 10.188192 3.500171 38 H 3.758883 2.000145 4.091341 9.619188 1.934404 39 H 5.238673 3.566857 4.853730 11.448881 2.708104 40 H 7.575188 5.908145 5.357188 15.012321 4.726863 41 H 7.550848 5.240315 5.595418 13.920327 4.710303 42 H 6.355540 3.227542 2.150854 12.858461 3.921048 43 H 3.355244 7.340095 8.712068 7.736558 5.803122 44 H 7.158299 2.101011 2.148986 11.969068 4.924223 45 H 4.091357 8.411456 10.104190 5.634152 7.119315 46 H 2.461072 5.629296 7.798271 5.654204 4.722920 47 H 5.835865 9.773905 11.635190 3.488798 8.888259 48 H 4.850072 7.532953 9.720983 3.493037 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908652 3.081561 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173007 3.085693 1.393390 3.859413 4.490453 17 C 3.557836 3.644793 1.394750 3.618243 4.906229 18 C 3.671335 4.390773 5.883863 4.290998 2.217238 19 C 4.450752 4.387595 2.448620 4.880425 5.828769 20 C 4.735821 4.804300 2.438019 4.683212 6.161378 21 C 4.826930 2.529375 3.452471 6.031753 5.404838 22 C 3.915543 4.534747 6.174736 4.771417 2.436475 23 C 5.073289 5.078185 2.793414 5.202013 6.525056 24 C 4.936923 5.496864 7.012083 5.346371 3.584050 25 C 5.612073 3.472981 4.080629 6.529614 6.168958 26 C 6.158956 6.675981 8.318084 6.586639 4.723078 27 C 5.214417 5.678884 6.994708 5.425118 4.119272 28 C 7.350358 7.785788 9.413008 7.668700 5.971555 29 C 6.575385 6.946474 8.261464 6.692274 5.504191 30 C 7.531143 7.905151 9.390070 7.716532 6.299791 31 C 8.911609 9.227552 10.690923 9.029890 7.717183 32 H 1.093884 2.827328 2.628898 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175632 2.618880 34 H 2.743004 1.089171 2.866596 4.223856 3.054094 35 H 2.164646 4.179446 3.549304 1.090393 2.748824 36 H 2.171201 4.246902 2.712315 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726855 38 H 3.222407 2.419338 2.720803 3.771887 3.750695 39 H 3.737925 3.885601 2.128409 3.606949 4.928010 40 H 5.167157 5.066207 3.424111 5.667711 6.473075 41 H 5.614699 5.714450 3.422377 5.379479 7.016630 42 H 4.981816 2.865564 3.745382 6.269523 5.555502 43 H 4.951031 5.405473 7.173815 5.815566 3.496365 44 H 6.468587 4.456013 4.879439 7.253679 7.021180 45 H 6.341020 6.897362 8.601458 6.865034 4.848795 46 H 4.564515 5.031214 6.130405 4.701231 3.713345 47 H 8.288516 8.712993 10.405925 8.628116 6.867541 48 H 7.040399 7.345944 8.495970 7.042676 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791234 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390403 8.129553 2.423753 0.000000 21 C 3.491788 4.159109 6.818427 4.215596 4.791882 22 C 6.646797 7.273686 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629909 1.386161 1.385113 24 C 7.890915 7.762438 1.475678 9.245008 9.135364 25 C 4.666062 4.190043 7.299440 5.280048 4.851735 26 C 9.115345 9.127099 2.510761 10.481140 10.494481 27 C 8.058940 7.517315 2.482092 9.366388 8.896025 28 C 10.301882 10.113304 3.780892 11.660632 11.493870 29 C 9.375996 8.681289 3.761775 10.665404 10.048626 30 C 10.420922 9.916498 4.270238 11.746663 11.294464 31 C 11.767720 11.135097 5.705981 13.078527 12.502737 32 H 2.754499 3.835490 4.311137 3.979365 4.804537 33 H 4.136651 4.474070 3.596612 5.461207 5.726622 34 H 2.925426 4.168168 4.666880 4.207785 5.167314 35 H 4.583803 3.832184 4.100559 5.607195 4.993655 36 H 3.406220 2.990247 5.353785 4.191203 3.845353 37 H 4.579306 4.618852 4.323573 5.545382 5.575183 38 H 3.999834 2.888772 4.900288 5.050725 4.202141 39 H 3.348938 1.083056 6.579396 3.865514 2.147202 40 H 2.151803 3.864851 8.640562 1.082387 3.408843 41 H 3.838072 2.163535 8.897333 3.398482 1.083084 42 H 3.389198 4.640268 7.065924 4.040005 5.153800 43 H 7.562936 8.310613 2.211318 8.906860 9.566120 44 H 5.551218 4.730321 8.029454 6.047721 5.283395 45 H 9.255999 9.530188 2.741044 10.622080 10.870138 46 H 7.278568 6.543916 2.668203 8.543996 7.914407 47 H 11.243199 11.149545 4.656573 12.609547 12.527833 48 H 9.700021 8.750826 4.629251 10.935672 10.086054 21 22 23 24 25 21 C 0.000000 22 C 6.867599 0.000000 23 C 4.793938 8.835905 0.000000 24 C 7.817034 2.539588 9.776612 0.000000 25 C 2.088616 7.704295 5.338492 7.997323 0.000000 26 C 8.938989 3.035941 11.084371 1.399933 9.195459 27 C 7.884301 3.763269 9.710484 1.399827 7.702756 28 C 9.965346 4.416115 12.180649 2.421252 10.009224 29 C 9.027894 4.946906 10.939491 2.420815 8.652382 30 C 10.007013 5.211785 12.117225 2.794780 9.764401 31 C 11.236814 6.623737 13.388203 4.230548 10.841771 32 H 4.831104 4.224015 4.836646 5.693118 5.969604 33 H 3.243400 3.829497 6.113357 4.585565 3.882360 34 H 2.647156 4.489178 5.156178 5.921552 4.135070 35 H 6.336593 4.874087 5.750334 4.904307 6.507986 36 H 6.022278 5.793401 4.349338 6.405497 6.493239 37 H 6.910335 4.662605 5.961434 5.391934 7.551034 38 H 3.710291 5.646798 5.099113 5.568627 3.194229 39 H 4.615851 7.252678 3.371002 7.380108 4.214249 40 H 4.697784 8.506253 2.160709 9.964716 6.002170 41 H 5.603677 9.413101 2.143075 9.806598 5.336367 42 H 1.080393 6.910513 4.872210 8.184728 3.148067 43 H 7.604653 1.079786 9.805187 2.944074 8.506691 44 H 3.132450 8.545001 5.901599 8.591553 1.080254 45 H 9.156196 2.749305 11.340012 2.161333 9.637432 46 H 7.197642 4.021165 8.793299 2.144979 6.899010 47 H 10.865029 5.081480 13.177754 3.404590 10.970322 48 H 9.296427 5.885194 11.079640 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807071 6.140807 8.074818 7.519129 8.387941 33 H 5.726503 4.789536 6.796244 6.025027 6.925655 34 H 6.987015 6.324533 8.191631 7.632531 8.477426 35 H 6.201691 4.737549 7.149396 5.917434 7.029268 36 H 7.666853 6.402982 8.731521 7.639930 8.721935 37 H 6.497204 5.641528 7.608468 6.888011 7.781185 38 H 6.926355 5.151292 7.762811 6.223351 7.459313 39 H 8.772874 6.957411 9.651416 8.028825 9.322665 40 H 11.143023 10.193600 12.371248 11.519816 12.545819 41 H 11.188289 9.440398 12.115185 10.514609 11.810781 42 H 9.238876 8.418561 10.348227 9.620569 10.523003 43 H 2.934098 4.300159 4.263568 5.301772 5.288123 44 H 9.792656 8.146967 10.498746 8.976914 10.127223 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238713 3.322197 0.000000 34 H 9.841028 2.599022 1.779351 0.000000 35 H 8.278146 3.058740 4.261119 4.720134 0.000000 36 H 10.008269 2.496806 4.737951 4.537813 1.776506 37 H 9.099700 2.478571 4.893220 4.857088 1.774729 38 H 8.624286 4.034607 2.557308 3.475647 3.466685 39 H 10.472442 4.285714 4.507765 4.622779 3.501485 40 H 13.904334 4.514565 6.141129 4.681947 6.487678 41 H 12.955644 5.777865 6.575292 6.168808 5.545188 42 H 11.801550 4.751564 3.639197 2.544054 6.734000 43 H 6.629019 5.160644 4.661177 5.263399 5.932407 44 H 11.108829 6.907186 4.771607 5.186597 7.116738 45 H 4.584773 6.835419 5.986999 7.042463 6.638834 46 H 4.601056 5.573721 4.243893 5.789901 3.927060 47 H 2.673484 8.952188 7.713065 9.051039 8.152392 48 H 2.675298 8.048726 6.475263 8.136758 6.159150 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807582 0.000000 39 H 3.114207 4.662208 2.413470 0.000000 40 H 5.007792 6.207902 6.026127 4.947820 0.000000 41 H 4.500221 6.268655 4.752595 2.497632 4.296163 42 H 6.248700 7.041167 4.525517 5.267164 4.289744 43 H 6.833331 5.630712 6.634494 8.310796 9.344192 44 H 7.180142 8.307865 3.719396 4.592604 6.800102 45 H 7.953055 6.665695 7.481923 9.286311 11.196325 46 H 5.601868 5.076280 4.192825 5.928590 9.423361 47 H 9.703371 8.498821 8.809618 10.713120 13.283105 48 H 7.904881 7.330859 6.277394 7.993181 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055545 0.000000 43 H 10.456074 7.579676 0.000000 44 H 5.570322 4.163439 9.350197 0.000000 45 H 11.633142 9.333767 2.299879 10.316066 0.000000 46 H 8.415281 7.800387 4.763199 7.314291 4.292755 47 H 13.169180 11.201633 4.722878 11.469449 2.457480 48 H 10.449415 9.982971 6.317876 8.883982 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6398237260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5976528510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2608 2154. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000012 -0.000001850 -0.000001320 2 9 0.000000052 -0.000001204 -0.000000593 3 9 0.000000008 0.000000956 -0.000000179 4 8 0.000000017 0.000000814 0.000000196 5 7 0.000000279 -0.000000678 0.000001792 6 7 0.000000131 -0.000000181 -0.000000727 7 7 0.000000244 0.000000438 0.000002142 8 7 -0.000000006 -0.000000515 0.000002736 9 7 -0.000000044 0.000001294 0.000000365 10 6 -0.000000050 0.000000077 0.000000158 11 6 -0.000000061 -0.000000126 -0.000000936 12 6 0.000000023 -0.000000653 0.000000630 13 6 0.000000027 0.000000377 -0.000000365 14 6 0.000000020 0.000000461 -0.000001870 15 6 0.000000150 -0.000000685 -0.000000772 16 6 -0.000000162 -0.000000416 0.000000178 17 6 -0.000000084 0.000001185 0.000000015 18 6 -0.000000274 -0.000000635 -0.000000926 19 6 0.000000227 -0.000000119 -0.000000248 20 6 -0.000000213 0.000001405 0.000000057 21 6 -0.000000036 -0.000000941 0.000001748 22 6 0.000000270 -0.000001898 -0.000000837 23 6 -0.000000111 0.000000825 -0.000000407 24 6 0.000000071 -0.000000332 -0.000000519 25 6 -0.000000416 0.000000169 0.000002919 26 6 0.000000329 -0.000000845 -0.000000648 27 6 -0.000000007 0.000000627 -0.000000486 28 6 -0.000000085 -0.000000454 -0.000000427 29 6 0.000000065 0.000000850 0.000000262 30 6 0.000000128 0.000000634 -0.000000296 31 6 -0.000000476 0.000000594 0.000000306 32 1 0.000000106 -0.000000753 -0.000001269 33 1 0.000000070 -0.000000825 0.000000823 34 1 0.000000087 -0.000001411 0.000000435 35 1 -0.000000062 0.000001174 -0.000001448 36 1 -0.000000024 0.000000937 -0.000001737 37 1 -0.000000059 0.000000408 -0.000002387 38 1 -0.000000163 0.000000972 0.000001000 39 1 -0.000000054 0.000001729 0.000000221 40 1 0.000000023 -0.000000705 -0.000000491 41 1 -0.000000161 0.000002149 0.000000097 42 1 0.000000090 -0.000001494 0.000001734 43 1 0.000000219 -0.000002298 -0.000001026 44 1 -0.000000044 0.000000808 0.000003318 45 1 0.000000087 -0.000001555 -0.000000998 46 1 -0.000000031 0.000000876 -0.000000013 47 1 0.000000041 -0.000000822 -0.000000570 48 1 -0.000000157 0.000001637 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000922 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 0.000000100 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= -9.09D-12 DEPred=-1.74D-11 R= 5.24D-01 Trust test= 5.24D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.95494778D-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= 2.86041123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26905 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03111 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 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0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000033 0.000004 NO Predicted change in Energy=-5.883706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716893 2.594890 2 9 0 -3.549012 -0.961838 1.776672 3 9 0 -6.994113 -0.947315 -1.385850 4 8 0 -0.814743 0.224918 -1.275981 5 7 0 -2.101889 2.015401 0.698684 6 7 0 1.550927 -1.060926 0.252291 7 7 0 -1.836190 2.723539 -0.423185 8 7 0 -3.642115 3.569096 0.631580 9 7 0 8.616235 1.014799 -1.665531 10 6 0 -1.510488 -0.227563 -0.142387 11 6 0 -0.881038 -1.589892 0.279219 12 6 0 -1.350812 0.812436 0.994240 13 6 0 -2.997667 -0.432027 -0.467442 14 6 0 -0.814502 -2.562934 -0.902288 15 6 0 0.484313 -1.420846 0.894333 16 6 0 -3.942818 -0.785150 0.493563 17 6 0 -3.470368 -0.263545 -1.768786 18 6 0 2.651575 -0.990985 1.079622 19 6 0 -5.287141 -0.963861 0.218997 20 6 0 -4.810636 -0.433410 -2.097497 21 6 0 -3.185553 2.525961 1.302928 22 6 0 2.407053 -1.309704 2.386690 23 6 0 -5.697942 -0.780498 -1.092135 24 6 0 3.945295 -0.575431 0.504096 25 6 0 -2.786470 3.642776 -0.416307 26 6 0 5.143789 -0.717366 1.213518 27 6 0 3.977999 -0.023375 -0.781860 28 6 0 6.346645 -0.308187 0.660818 29 6 0 5.176099 0.387220 -1.344895 30 6 0 6.366436 0.247994 -0.623221 31 6 0 7.610782 0.672006 -1.200497 32 1 0 -1.537713 -2.008208 1.047576 33 1 0 -0.294314 1.072315 1.085241 34 1 0 -1.710193 0.424355 1.946360 35 1 0 -0.148924 -2.172598 -1.672743 36 1 0 -1.807669 -2.710416 -1.333200 37 1 0 -0.435159 -3.531235 -0.567374 38 1 0 -0.997088 1.175202 -1.371446 39 1 0 -2.754321 0.001159 -2.537044 40 1 0 -5.985203 -1.234203 1.000781 41 1 0 -5.166145 -0.300266 -3.111872 42 1 0 -3.593504 2.113592 2.214398 43 1 0 3.090662 -1.315322 3.222503 44 1 0 -2.856922 4.391218 -1.192078 45 1 0 5.146233 -1.162933 2.202315 46 1 0 3.049893 0.079718 -1.331653 47 1 0 7.271342 -0.422546 1.214922 48 1 0 5.194708 0.816584 -2.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743276 4.676589 0.000000 4 O 4.605407 4.266533 6.290534 0.000000 5 N 5.066734 3.481404 6.087432 2.960046 0.000000 6 N 2.560454 5.323807 8.701386 3.096031 4.796469 7 N 5.960394 4.621162 6.403598 2.830851 1.353013 8 N 7.148903 4.674320 5.975273 4.776646 2.188782 9 N 9.351760 12.796448 15.735663 9.472013 11.021293 10 C 3.851081 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123284 6.368284 2.390936 3.829434 12 C 3.658210 2.931267 6.372472 2.405504 1.448653 13 C 5.009065 2.370808 4.132865 2.418774 2.855202 14 C 3.924384 4.149444 6.405596 2.812786 5.018131 15 C 1.746807 4.154145 7.832645 3.017673 4.305173 16 C 5.227570 1.353762 3.587325 3.733145 3.357705 17 C 6.243756 3.614426 3.609843 2.744776 3.626946 18 C 2.535818 6.239712 9.955891 4.363788 5.637277 19 C 6.533477 2.333978 2.342981 4.863177 4.387703 20 C 7.389970 4.108542 2.353320 4.132244 4.599197 21 C 5.931051 3.538542 5.813631 4.191218 1.341682 22 C 1.716824 5.997319 10.136336 5.113726 5.851175 23 C 7.488399 3.588989 1.339461 4.989017 4.894455 24 C 3.983695 7.611399 11.107694 5.144628 6.581695 25 C 7.093376 5.156850 6.301843 4.038378 2.088110 26 C 4.710919 8.714454 12.415244 6.526072 7.760988 27 C 4.967477 8.005167 11.027499 4.824540 6.581312 28 C 6.084588 9.979800 13.511964 7.437800 8.762318 29 C 6.286457 9.364385 12.243233 5.993437 7.732807 30 C 6.762838 10.273231 13.435574 7.210823 8.751211 31 C 8.194577 11.665075 14.695561 8.437716 9.987371 32 H 2.779034 2.381553 6.067896 3.302795 4.077923 33 H 3.339766 3.899861 7.421086 2.562088 2.075131 34 H 3.327043 2.309022 6.395695 3.350385 2.059502 35 H 4.385487 4.992495 6.959903 2.519687 5.193946 36 H 4.792727 3.970026 5.478184 3.099252 5.152521 37 H 3.834283 4.668237 7.096931 3.841210 5.928412 38 H 5.211167 4.581475 6.361573 0.972319 2.492380 39 H 6.448610 4.490773 4.494518 2.324287 3.866882 40 H 6.940289 2.571229 2.606955 5.834924 5.072605 41 H 8.342752 5.191403 2.596015 4.751948 5.410390 42 H 5.805434 3.106744 5.821949 4.844723 2.128837 43 H 2.454236 6.804458 11.093920 6.153120 6.665281 44 H 8.042161 6.160168 6.756762 4.640645 3.128827 45 H 4.446119 8.707979 12.661336 7.039738 8.055929 46 H 4.891284 7.368315 10.096524 3.867764 5.866004 47 H 6.788082 10.848339 14.510087 8.485787 9.698843 48 H 7.106960 9.826699 12.352712 6.131568 7.994515 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967686 2.255851 0.000000 9 N 7.609551 10.663789 12.730605 0.000000 10 C 3.197268 2.982269 4.422384 10.315714 0.000000 11 C 2.488972 4.473407 5.861984 10.038161 1.558813 12 C 3.532713 2.428374 3.602883 10.317818 1.548875 13 C 4.647928 3.362824 4.199065 11.764840 1.535959 14 C 3.030567 5.405570 6.924590 10.115410 2.552608 15 C 1.295926 4.929149 6.480430 8.866422 2.545180 16 C 5.505951 4.193949 4.366798 12.869783 2.575183 17 C 5.471194 3.661127 4.525527 12.154456 2.547077 18 C 1.378693 6.016324 7.784961 6.865581 4.404417 19 C 6.838838 5.091010 4.839838 14.169348 3.864692 20 C 6.810636 4.649406 4.983308 13.511653 3.841329 21 C 6.033559 2.199837 1.321850 12.262853 3.532233 22 C 2.313115 6.493655 7.967153 7.770312 4.786897 23 C 7.377820 5.257272 5.110439 14.437713 4.329265 24 C 2.456036 6.720760 8.646511 5.390157 5.504954 25 C 6.433106 1.322149 1.354852 11.768114 4.084444 26 C 3.735057 7.952278 9.793086 4.831894 6.808656 27 C 2.834901 6.440418 8.542237 4.834451 5.529386 28 C 4.871593 8.793475 10.714920 3.509022 7.898492 29 C 4.217821 7.448499 9.580799 3.511580 6.821615 30 C 5.066451 8.570379 10.619573 2.595380 7.905902 31 C 6.468036 9.698364 11.763389 1.159612 9.226396 32 H 3.327088 4.964036 5.975608 10.936279 2.141834 33 H 2.940992 2.716481 4.200893 9.325660 2.162367 34 H 3.963688 3.304068 3.917954 10.955797 2.197212 35 H 2.798404 5.327328 7.104882 9.326713 2.824714 36 H 4.063837 5.509701 6.830653 11.074541 2.769642 37 H 3.273960 6.411386 7.882687 10.188234 3.500171 38 H 3.758879 2.000159 4.091334 9.619158 1.934403 39 H 5.238661 3.566892 4.853713 11.448867 2.708102 40 H 7.575191 5.908106 5.357056 15.012303 4.726863 41 H 7.550844 5.240328 5.595361 13.920320 4.710303 42 H 6.355517 3.227543 2.150853 12.858418 3.921020 43 H 3.355244 7.340116 8.712102 7.736556 5.803127 44 H 7.158296 2.101010 2.148986 11.969031 4.924213 45 H 4.091360 8.411429 10.104176 5.634151 7.119303 46 H 2.461067 5.629290 7.798270 5.654203 4.722907 47 H 5.835867 9.773862 11.635164 3.488797 8.888242 48 H 4.850069 7.532923 9.720968 3.493037 7.133039 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532057 3.908653 3.081569 0.000000 15 C 1.507025 2.892268 3.867348 2.493819 0.000000 16 C 3.173018 3.085685 1.393390 3.859440 4.490458 17 C 3.557829 3.644800 1.394750 3.618236 4.906225 18 C 3.671334 4.390754 5.883858 4.291000 2.217237 19 C 4.450762 4.387587 2.448619 4.880453 5.828773 20 C 4.735817 4.804305 2.438019 4.683213 6.161376 21 C 4.826905 2.529374 3.452420 6.031726 5.404827 22 C 3.915544 4.534748 6.174738 4.771412 2.436475 23 C 5.073292 5.078183 2.793413 5.202030 6.525058 24 C 4.936922 5.496833 7.012074 5.346378 3.584050 25 C 5.612062 3.472979 4.080593 6.529600 6.168960 26 C 6.158958 6.675944 8.318074 6.586652 4.723080 27 C 5.214414 5.678850 6.994696 5.425120 4.119271 28 C 7.350360 7.785744 9.412995 7.668716 5.971555 29 C 6.575381 6.946434 8.261450 6.692280 5.504190 30 C 7.531142 7.905105 9.390054 7.716545 6.299791 31 C 8.911608 9.227500 10.690905 9.029904 7.717182 32 H 1.093884 2.827333 2.628896 2.152376 2.111176 33 H 2.842756 1.091791 3.461501 4.175632 2.618885 34 H 2.742999 1.089171 2.866605 4.223855 3.054076 35 H 2.164646 4.179445 3.549320 1.090393 2.748818 36 H 2.171201 4.246903 2.712321 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726858 38 H 3.222407 2.419337 2.720796 3.771885 3.750703 39 H 3.737909 3.885611 2.128407 3.606924 4.928001 40 H 5.167172 5.066197 3.424111 5.667747 6.473083 41 H 5.614692 5.714458 3.422377 5.379473 7.016627 42 H 4.981785 2.865565 3.745326 6.269489 5.555485 43 H 4.951032 5.405479 7.173818 5.815560 3.496365 44 H 6.468578 4.456011 4.879406 7.253668 7.021186 45 H 6.341025 6.897327 8.601450 6.865051 4.848798 46 H 4.564507 5.031189 6.130394 4.701225 3.713342 47 H 8.288519 8.712946 10.405912 8.628135 6.867543 48 H 7.040394 7.345904 8.495955 7.042679 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369284 0.000000 18 C 6.623583 6.791228 0.000000 19 C 1.383665 2.782515 7.985276 0.000000 20 C 2.755072 1.390404 8.129549 2.423753 0.000000 21 C 3.491701 4.159073 6.818419 4.215500 4.791832 22 C 6.646799 7.273685 1.367406 8.001195 8.542298 23 C 2.365359 2.384782 8.629906 1.386162 1.385113 24 C 7.890907 7.762430 1.475679 9.245001 9.135359 25 C 4.665998 4.190020 7.299444 5.279969 4.851695 26 C 9.115336 9.127091 2.510762 10.481133 10.494476 27 C 8.058930 7.517305 2.482092 9.366379 8.896018 28 C 10.301869 10.113293 3.780892 11.660621 11.493863 29 C 9.375982 8.681277 3.761776 10.665392 10.048618 30 C 10.420907 9.916486 4.270238 11.746650 11.294456 31 C 11.767702 11.135083 5.705980 13.078510 12.502726 32 H 2.754511 3.835479 4.311138 3.979374 4.804529 33 H 4.136646 4.474071 3.596596 5.461201 5.726621 34 H 2.925429 4.168181 4.666845 4.207789 5.167329 35 H 4.583833 3.832192 4.100551 5.607227 4.993671 36 H 3.406255 2.990230 5.353785 4.191240 3.845350 37 H 4.579328 4.618839 4.323586 5.545405 5.575176 38 H 3.999821 2.888769 4.900290 5.050709 4.202134 39 H 3.348938 1.083057 6.579387 3.865515 2.147203 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838073 2.163536 8.897329 3.398483 1.083084 42 H 3.389100 4.640227 7.065913 4.039895 5.153743 43 H 7.562938 8.310615 2.211319 8.906861 9.566121 44 H 5.551157 4.730299 8.029463 6.047642 5.283352 45 H 9.255993 9.530181 2.741044 10.622075 10.870135 46 H 7.278559 6.543907 2.668203 8.543987 7.914400 47 H 11.243186 11.149535 4.656573 12.609536 12.527826 48 H 9.700006 8.750813 4.629251 10.935658 10.086044 21 22 23 24 25 21 C 0.000000 22 C 6.867613 0.000000 23 C 4.793860 8.835905 0.000000 24 C 7.817017 2.539588 9.776607 0.000000 25 C 2.088615 7.704319 5.338424 7.997316 0.000000 26 C 8.938966 3.035939 11.084366 1.399934 9.195443 27 C 7.884284 3.763273 9.710476 1.399827 7.702749 28 C 9.965315 4.416113 12.180640 2.421252 10.009200 29 C 9.027869 4.946908 10.939481 2.420815 8.652366 30 C 10.006981 5.211785 12.117215 2.794779 9.764376 31 C 11.236776 6.623736 13.388190 4.230547 10.841737 32 H 4.831074 4.224016 4.836646 5.693119 5.969587 33 H 3.243415 3.829512 6.113353 4.585530 3.882365 34 H 2.647157 4.489160 5.156187 5.921507 4.135070 35 H 6.336576 4.874074 5.750361 4.904305 6.507984 36 H 6.022240 5.793398 4.349358 6.405499 6.493212 37 H 6.910305 4.662603 5.961444 5.391958 7.551021 38 H 3.710284 5.646815 5.099099 5.568619 3.194229 39 H 4.615839 7.252675 3.371003 7.380098 4.214254 40 H 4.697676 8.506257 2.160709 9.964712 6.002079 41 H 5.603638 9.413101 2.143075 9.806594 5.336338 42 H 1.080393 6.910522 4.872123 8.184710 3.148066 43 H 7.604676 1.079786 9.805188 2.944075 8.506724 44 H 3.132449 8.545029 5.901528 8.591552 1.080254 45 H 9.156173 2.749299 11.340009 2.161333 9.637417 46 H 7.197632 4.021170 8.793291 2.144979 6.899013 47 H 10.864994 5.081476 13.177746 3.404590 10.970293 48 H 9.296402 5.885197 11.079628 3.404220 8.682621 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435768 32 H 6.807076 6.140804 8.074822 7.519127 8.387942 33 H 5.726463 4.789495 6.796194 6.024977 6.925600 34 H 6.986963 6.324490 8.191573 7.632481 8.477368 35 H 6.201695 4.737544 7.149402 5.917434 7.029273 36 H 7.666864 6.402978 8.731532 7.639929 8.721941 37 H 6.497238 5.641547 7.608506 6.888037 7.781220 38 H 6.926343 5.151280 7.762793 6.223332 7.459292 39 H 8.772864 6.957399 9.651403 8.028812 9.322652 40 H 11.143018 10.193592 12.371239 11.519804 12.545807 41 H 11.188285 9.440392 12.115180 10.514602 11.810774 42 H 9.238852 8.418542 10.348197 9.620544 10.522972 43 H 2.934093 4.300164 4.263563 5.301776 5.288123 44 H 9.792646 8.146967 10.498727 8.976903 10.127203 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238652 3.322211 0.000000 34 H 9.840965 2.599024 1.779351 0.000000 35 H 8.278153 3.058740 4.261112 4.720130 0.000000 36 H 10.008277 2.496811 4.737948 4.537819 1.776506 37 H 9.099739 2.478568 4.893224 4.857084 1.774729 38 H 8.624259 4.034606 2.557301 3.475648 3.466689 39 H 10.472427 4.285696 4.507766 4.622792 3.501475 40 H 13.904318 4.514581 6.141122 4.681949 6.487717 41 H 12.955636 5.777854 6.575293 6.168824 5.545198 42 H 11.801512 4.751525 3.639218 2.544057 6.733976 43 H 6.629018 5.160645 4.661197 5.263385 5.932392 44 H 11.108800 6.907172 4.771610 5.186596 7.116739 45 H 4.584772 6.835426 5.986964 7.042413 6.638840 46 H 4.601055 5.573715 4.243860 5.789867 3.927048 47 H 2.673484 8.952194 7.713014 9.050978 8.152401 48 H 2.675298 8.048722 6.475212 8.136709 6.159148 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969450 4.807582 0.000000 39 H 3.114166 4.662179 2.413475 0.000000 40 H 5.007840 6.207935 6.026109 4.947821 0.000000 41 H 4.500206 6.268641 4.752592 2.497635 4.296163 42 H 6.248657 7.041127 4.525509 5.267144 4.289618 43 H 6.833328 5.630707 6.634514 8.310796 9.344194 44 H 7.180115 8.307855 3.719397 4.592611 6.800010 45 H 7.953071 6.665731 7.481914 9.286301 11.196323 46 H 5.601854 5.076287 4.192818 5.928578 9.423354 47 H 9.703387 8.498864 8.809599 10.713108 13.283096 48 H 7.904876 7.330882 6.277373 7.993168 11.847289 41 42 43 44 45 41 H 0.000000 42 H 6.055499 0.000000 43 H 10.456075 7.579697 0.000000 44 H 5.570291 4.163437 9.350234 0.000000 45 H 11.633139 9.333744 2.299865 10.316055 0.000000 46 H 8.415275 7.800375 4.763206 7.314300 4.292756 47 H 13.169176 11.201599 4.722871 11.469425 2.457479 48 H 10.449408 9.982946 6.317881 8.883970 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833016 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6428858335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6007147545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000000 0.000004 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3324 1570. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000473 -0.000001946 -0.000000894 2 9 0.000000227 -0.000001378 -0.000000112 3 9 -0.000000124 0.000000962 -0.000000330 4 8 -0.000000167 0.000001072 0.000000412 5 7 -0.000000344 -0.000000172 0.000001240 6 7 -0.000000229 -0.000000060 -0.000000895 7 7 -0.000000390 0.000000035 0.000002038 8 7 -0.000000132 -0.000000530 0.000002745 9 7 -0.000000019 0.000001081 0.000000285 10 6 0.000000045 0.000000134 -0.000000315 11 6 0.000000158 -0.000000419 -0.000001189 12 6 0.000000086 -0.000000828 0.000000907 13 6 -0.000000019 0.000000137 0.000000558 14 6 -0.000000145 0.000000916 -0.000001363 15 6 -0.000000223 -0.000000612 -0.000001292 16 6 0.000000261 -0.000000324 -0.000001195 17 6 -0.000000142 0.000001241 0.000000014 18 6 0.000000741 -0.000001024 -0.000000330 19 6 -0.000000391 -0.000000236 -0.000000546 20 6 0.000000107 0.000001520 -0.000000094 21 6 0.000000239 -0.000000842 0.000002560 22 6 -0.000000165 -0.000001385 -0.000001295 23 6 -0.000000057 0.000000581 0.000000284 24 6 -0.000000085 -0.000000422 -0.000000581 25 6 0.000000711 0.000000413 0.000002571 26 6 -0.000000376 -0.000000875 -0.000000746 27 6 -0.000000030 0.000000367 0.000000374 28 6 0.000000336 -0.000000320 -0.000000738 29 6 -0.000000139 0.000001099 -0.000000224 30 6 -0.000000186 0.000000146 0.000000292 31 6 0.000000195 0.000001127 0.000000081 32 1 -0.000000055 -0.000000736 -0.000001285 33 1 0.000000002 -0.000000705 0.000000843 34 1 0.000000175 -0.000001351 0.000000476 35 1 -0.000000097 0.000001139 -0.000001478 36 1 -0.000000125 0.000000896 -0.000001802 37 1 0.000000043 0.000000320 -0.000002424 38 1 0.000000070 0.000000882 0.000000897 39 1 -0.000000276 0.000001792 0.000000166 40 1 0.000000115 -0.000000753 -0.000000520 41 1 -0.000000140 0.000002184 0.000000147 42 1 0.000000153 -0.000001816 0.000001754 43 1 0.000000078 -0.000002299 -0.000001026 44 1 -0.000000128 0.000000811 0.000003308 45 1 0.000000149 -0.000001546 -0.000001020 46 1 -0.000000132 0.000000984 -0.000000081 47 1 0.000000032 -0.000000878 -0.000000631 48 1 -0.000000079 0.000001618 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000000943 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 0.000000133 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= 3.14D-11 DEPred=-5.88D-11 R=-5.33D-01 Trust test=-5.33D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.46905144D-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: 0.52591 0.47409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -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 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.162195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716874 2.594894 2 9 0 -3.549012 -0.961869 1.776665 3 9 0 -6.994111 -0.947346 -1.385862 4 8 0 -0.814746 0.224926 -1.275976 5 7 0 -2.101898 2.015405 0.698684 6 7 0 1.550927 -1.060920 0.252292 7 7 0 -1.836197 2.723538 -0.423187 8 7 0 -3.642102 3.569121 0.631592 9 7 0 8.616244 1.014769 -1.665541 10 6 0 -1.510492 -0.227559 -0.142386 11 6 0 -0.881038 -1.589887 0.279220 12 6 0 -1.350824 0.812438 0.994244 13 6 0 -2.997670 -0.432031 -0.467444 14 6 0 -0.814500 -2.562928 -0.902286 15 6 0 0.484312 -1.420837 0.894334 16 6 0 -3.942818 -0.785172 0.493556 17 6 0 -3.470371 -0.263540 -1.768787 18 6 0 2.651575 -0.990975 1.079624 19 6 0 -5.287140 -0.963893 0.218987 20 6 0 -4.810637 -0.433413 -2.097500 21 6 0 -3.185549 2.525981 1.302938 22 6 0 2.407050 -1.309684 2.386693 23 6 0 -5.697942 -0.780521 -1.092143 24 6 0 3.945296 -0.575427 0.504096 25 6 0 -2.786463 3.642790 -0.416302 26 6 0 5.143791 -0.717370 1.213517 27 6 0 3.978001 -0.023371 -0.781858 28 6 0 6.346648 -0.308198 0.660814 29 6 0 5.176103 0.387218 -1.344897 30 6 0 6.366440 0.247983 -0.623225 31 6 0 7.610788 0.671986 -1.200504 32 1 0 -1.537712 -2.008205 1.047577 33 1 0 -0.294327 1.072317 1.085253 34 1 0 -1.710211 0.424356 1.946361 35 1 0 -0.148928 -2.172588 -1.672745 36 1 0 -1.807669 -2.710417 -1.333194 37 1 0 -0.435149 -3.531227 -0.567375 38 1 0 -0.997091 1.175210 -1.371440 39 1 0 -2.754327 0.001178 -2.537042 40 1 0 -5.985200 -1.234249 1.000769 41 1 0 -5.166146 -0.300262 -3.111874 42 1 0 -3.593497 2.113616 2.214411 43 1 0 3.090658 -1.315297 3.222507 44 1 0 -2.856912 4.391231 -1.192073 45 1 0 5.146234 -1.162937 2.202313 46 1 0 3.049895 0.079729 -1.331650 47 1 0 7.271346 -0.422564 1.214916 48 1 0 5.194713 0.816582 -2.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066728 3.481428 6.087444 2.960043 0.000000 6 N 2.560455 5.323805 8.701386 3.096032 4.796475 7 N 5.960384 4.621180 6.403609 2.830843 1.353013 8 N 7.148896 4.674369 5.975329 4.776652 2.188781 9 N 9.351760 12.796458 15.735669 9.472021 11.021316 10 C 3.851079 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123273 6.368282 2.390936 3.829435 12 C 3.658205 2.931276 6.372474 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855206 14 C 3.924388 4.149425 6.405587 2.812788 5.018131 15 C 1.746808 4.154139 7.832643 3.017670 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357721 17 C 6.243757 3.614426 3.609843 2.744777 3.626943 18 C 2.535818 6.239712 9.955892 4.363789 5.637282 19 C 6.533473 2.333978 2.342982 4.863179 4.387720 20 C 7.389970 4.108542 2.353320 4.132245 4.599198 21 C 5.931046 3.538590 5.813673 4.191224 1.341681 22 C 1.716823 5.997315 10.136335 5.113722 5.851172 23 C 7.488398 3.588989 1.339461 4.989020 4.894465 24 C 3.983694 7.611401 11.107696 5.144631 6.581705 25 C 7.093367 5.156885 6.301880 4.038378 2.088110 26 C 4.710919 8.714456 12.415245 6.526075 7.761000 27 C 4.967476 8.005171 11.027502 4.824545 6.581321 28 C 6.084588 9.979805 13.511967 7.437805 8.762334 29 C 6.286457 9.364391 12.243237 5.993443 7.732821 30 C 6.762838 10.273237 13.435578 7.210829 8.751227 31 C 8.194578 11.665083 14.695566 8.437724 9.987390 32 H 2.779035 2.381537 6.067894 3.302794 4.077924 33 H 3.339753 3.899864 7.421089 2.562091 2.075130 34 H 3.327045 2.309027 6.395692 3.350386 2.059503 35 H 4.385494 4.992478 6.959888 2.519685 5.193944 36 H 4.792728 3.970003 5.478173 3.099259 5.152523 37 H 3.834288 4.668218 7.096925 3.841210 5.928413 38 H 5.211160 4.581482 6.361580 0.972319 2.492376 39 H 6.448614 4.490774 4.494517 2.324289 3.866871 40 H 6.940283 2.571228 2.606956 5.834925 5.072626 41 H 8.342753 5.191402 2.596015 4.751949 5.410386 42 H 5.805431 3.106800 5.821995 4.844730 2.128836 43 H 2.454235 6.804455 11.093919 6.153115 6.665276 44 H 8.042151 6.160202 6.756802 4.640644 3.128827 45 H 4.446119 8.707980 12.661337 7.039741 8.055941 46 H 4.891284 7.368319 10.096528 3.867768 5.866010 47 H 6.788082 10.848344 14.510089 8.485792 9.698860 48 H 7.106960 9.826706 12.352717 6.131575 7.994529 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967690 2.255851 0.000000 9 N 7.609551 10.663810 12.730616 0.000000 10 C 3.197272 2.982265 4.422396 10.315724 0.000000 11 C 2.488973 4.473403 5.861996 10.038162 1.558814 12 C 3.532721 2.428374 3.602884 10.317840 1.548875 13 C 4.647930 3.362825 4.199094 11.764848 1.535959 14 C 3.030565 5.405565 6.924605 10.115404 2.552607 15 C 1.295926 4.929145 6.480433 8.866422 2.545180 16 C 5.505950 4.193962 4.366847 12.869791 2.575183 17 C 5.471198 3.661120 4.525550 12.154464 2.547077 18 C 1.378694 6.016324 7.784959 6.865581 4.404420 19 C 6.838837 5.091026 4.839898 14.169355 3.864693 20 C 6.810637 4.649404 4.983342 13.511659 3.841329 21 C 6.033566 2.199837 1.321850 12.262868 3.532245 22 C 2.313115 6.493647 7.967143 7.770313 4.786896 23 C 7.377820 5.257281 5.110491 14.437720 4.329266 24 C 2.456036 6.720766 8.646511 5.390157 5.504959 25 C 6.433106 1.322148 1.354853 11.768127 4.084450 26 C 3.735057 7.952287 9.793087 4.831895 6.808661 27 C 2.834902 6.440424 8.542237 4.834451 5.529392 28 C 4.871593 8.793488 10.714924 3.509022 7.898499 29 C 4.217821 7.448509 9.580802 3.511581 6.821623 30 C 5.066451 8.570393 10.619578 2.595380 7.905909 31 C 6.468037 9.698382 11.763397 1.159612 9.226405 32 H 3.327088 4.964034 5.975623 10.936278 2.141834 33 H 2.941001 2.716484 4.200886 9.325687 2.162367 34 H 3.963702 3.304068 3.917954 10.955824 2.197212 35 H 2.798407 5.327319 7.104890 9.326711 2.824711 36 H 4.063837 5.509700 6.830676 11.074539 2.769643 37 H 3.273953 6.411381 7.882703 10.188217 3.500171 38 H 3.758880 2.000151 4.091336 9.619170 1.934404 39 H 5.238668 3.566874 4.853720 11.448875 2.708104 40 H 7.575188 5.908126 5.357123 15.012310 4.726863 41 H 7.550847 5.240321 5.595389 13.920325 4.710303 42 H 6.355524 3.227542 2.150854 12.858432 3.921033 43 H 3.355244 7.340108 8.712086 7.736557 5.803125 44 H 7.158295 2.101010 2.148986 11.969042 4.924217 45 H 4.091359 8.411438 10.104177 5.634151 7.119308 46 H 2.461068 5.629292 7.798269 5.654204 4.722913 47 H 5.835866 9.773877 11.635169 3.488798 8.888249 48 H 4.850070 7.532934 9.720971 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859426 4.490454 17 C 3.557832 3.644797 1.394750 3.618240 4.906227 18 C 3.671335 4.390762 5.883860 4.291000 2.217238 19 C 4.450756 4.387592 2.448620 4.880438 5.828770 20 C 4.735819 4.804303 2.438019 4.683213 6.161377 21 C 4.826917 2.529375 3.452446 6.031740 5.404832 22 C 3.915544 4.534748 6.174737 4.771414 2.436475 23 C 5.073290 5.078185 2.793414 5.202021 6.525056 24 C 4.936922 5.496845 7.012078 5.346376 3.584050 25 C 5.612067 3.472980 4.080611 6.529606 6.168959 26 C 6.158958 6.675958 8.318078 6.586648 4.723080 27 C 5.214415 5.678864 6.994701 5.425120 4.119271 28 C 7.350360 7.785761 9.413000 7.668711 5.971555 29 C 6.575383 6.946450 8.261456 6.692278 5.504191 30 C 7.531143 7.905124 9.390061 7.716541 6.299791 31 C 8.911608 9.227520 10.690912 9.029899 7.717183 32 H 1.093884 2.827330 2.628895 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175632 2.618883 34 H 2.743002 1.089171 2.866601 4.223856 3.054084 35 H 2.164646 4.179445 3.549313 1.090393 2.748821 36 H 2.171201 4.246903 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419337 2.720799 3.771886 3.750700 39 H 3.737918 3.885607 2.128408 3.606937 4.928007 40 H 5.167163 5.066203 3.424111 5.667728 6.473077 41 H 5.614695 5.714454 3.422377 5.379476 7.016628 42 H 4.981800 2.865564 3.745353 6.269505 5.555492 43 H 4.951032 5.405477 7.173816 5.815563 3.496365 44 H 6.468582 4.456012 4.879422 7.253672 7.021183 45 H 6.341024 6.897340 8.601453 6.865046 4.848797 46 H 4.564510 5.031200 6.130399 4.701227 3.713343 47 H 8.288518 8.712964 10.405917 8.628129 6.867543 48 H 7.040396 7.345920 8.495961 7.042678 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791232 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491745 4.159091 6.818421 4.215549 4.791858 22 C 6.646797 7.273686 1.367406 8.001193 8.542298 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890910 7.762435 1.475678 9.245003 9.135362 25 C 4.666030 4.190030 7.299440 5.280010 4.851715 26 C 9.115339 9.127096 2.510762 10.481135 10.494479 27 C 8.058933 7.517311 2.482092 9.366383 8.896022 28 C 10.301873 10.113299 3.780892 11.660625 11.493867 29 C 9.375987 8.681283 3.761776 10.665397 10.048623 30 C 10.420912 9.916492 4.270238 11.746655 11.294460 31 C 11.767709 11.135090 5.705980 13.078517 12.502732 32 H 2.754503 3.835483 4.311138 3.979367 4.804531 33 H 4.136649 4.474071 3.596602 5.461205 5.726622 34 H 2.925429 4.168175 4.666859 4.207788 5.167322 35 H 4.583818 3.832189 4.100557 5.607211 4.993663 36 H 3.406237 2.990239 5.353786 4.191221 3.845352 37 H 4.579316 4.618846 4.323581 5.545393 5.575179 38 H 3.999827 2.888771 4.900290 5.050717 4.202138 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389150 4.640247 7.065915 4.039951 5.153772 43 H 7.562936 8.310615 2.211318 8.906859 9.566121 44 H 5.551187 4.730309 8.029457 6.047682 5.283373 45 H 9.255994 9.530185 2.741044 10.622076 10.870137 46 H 7.278562 6.543912 2.668203 8.543991 7.914405 47 H 11.243190 11.149540 4.656573 12.609539 12.527830 48 H 9.700012 8.750820 4.629251 10.935664 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793901 8.835905 0.000000 24 C 7.817022 2.539588 9.776609 0.000000 25 C 2.088616 7.704308 5.338459 7.997316 0.000000 26 C 8.938972 3.035940 11.084368 1.399933 9.195446 27 C 7.884289 3.763271 9.710480 1.399827 7.702749 28 C 9.965323 4.416114 12.180644 2.421252 10.009206 29 C 9.027876 4.946908 10.939486 2.420815 8.652369 30 C 10.006991 5.211785 12.117220 2.794780 9.764382 31 C 11.236788 6.623737 13.388196 4.230547 10.841747 32 H 4.831088 4.224016 4.836644 5.693119 5.969594 33 H 3.243407 3.829506 6.113356 4.585543 3.882362 34 H 2.647157 4.489168 5.156183 5.921525 4.135070 35 H 6.336584 4.874081 5.750348 4.904308 6.507984 36 H 6.022259 5.793399 4.349348 6.405500 6.493224 37 H 6.910320 4.662603 5.961439 5.391948 7.551027 38 H 3.710287 5.646808 5.099107 5.568623 3.194228 39 H 4.615845 7.252678 3.371002 7.380105 4.214250 40 H 4.697732 8.506253 2.160709 9.964712 6.002126 41 H 5.603658 9.413102 2.143075 9.806597 5.336352 42 H 1.080393 6.910516 4.872167 8.184714 3.148067 43 H 7.604666 1.079786 9.805187 2.944074 8.506710 44 H 3.132449 8.545016 5.901563 8.591549 1.080254 45 H 9.156178 2.749302 11.340010 2.161333 9.637419 46 H 7.197635 4.021168 8.793295 2.144979 6.899010 47 H 10.865003 5.081478 13.177749 3.404590 10.970300 48 H 9.296410 5.885196 11.079634 3.404221 8.682625 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074821 7.519128 8.387942 33 H 5.726478 4.789512 6.796213 6.024997 6.925622 34 H 6.986984 6.324508 8.191596 7.632501 8.477392 35 H 6.201697 4.737548 7.149403 5.917436 7.029273 36 H 7.666861 6.402981 8.731529 7.639931 8.721940 37 H 6.497225 5.641538 7.608491 6.888026 7.781206 38 H 6.926347 5.151286 7.762800 6.223340 7.459300 39 H 8.772871 6.957407 9.651411 8.028820 9.322660 40 H 11.143018 10.193594 12.371241 11.519808 12.545811 41 H 11.188288 9.440396 12.115183 10.514607 11.810779 42 H 9.238857 8.418547 10.348204 9.620552 10.522980 43 H 2.934095 4.300162 4.263565 5.301775 5.288123 44 H 9.792646 8.146964 10.498731 8.976904 10.127207 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238676 3.322204 0.000000 34 H 9.840991 2.599023 1.779351 0.000000 35 H 8.278153 3.058740 4.261115 4.720132 0.000000 36 H 10.008276 2.496808 4.737950 4.537817 1.776506 37 H 9.099723 2.478570 4.893222 4.857086 1.774729 38 H 8.624270 4.034606 2.557304 3.475647 3.466687 39 H 10.472436 4.285705 4.507766 4.622786 3.501482 40 H 13.904324 4.514571 6.141126 4.681949 6.487698 41 H 12.955641 5.777858 6.575293 6.168817 5.545194 42 H 11.801523 4.751543 3.639207 2.544055 6.733987 43 H 6.629019 5.160645 4.661189 5.263392 5.932400 44 H 11.108807 6.907177 4.771608 5.186597 7.116737 45 H 4.584772 6.835424 5.986977 7.042432 6.638841 46 H 4.601056 5.573717 4.243874 5.789882 3.927053 47 H 2.673484 8.952192 7.713033 9.051002 8.152401 48 H 2.675298 8.048723 6.475233 8.136729 6.159150 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807582 0.000000 39 H 3.114187 4.662195 2.413474 0.000000 40 H 5.007816 6.207918 6.026118 4.947820 0.000000 41 H 4.500213 6.268648 4.752594 2.497633 4.296163 42 H 6.248678 7.041146 4.525512 5.267153 4.289682 43 H 6.833329 5.630708 6.634507 8.310798 9.344191 44 H 7.180127 8.307859 3.719395 4.592606 6.800056 45 H 7.953067 6.665719 7.481918 9.286308 11.196322 46 H 5.601860 5.076283 4.192822 5.928586 9.423357 47 H 9.703383 8.498848 8.809606 10.713116 13.283098 48 H 7.904879 7.330871 6.277382 7.993176 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055522 0.000000 43 H 10.456075 7.579686 0.000000 44 H 5.570305 4.163438 9.350218 0.000000 45 H 11.633141 9.333748 2.299870 10.316055 0.000000 46 H 8.415279 7.800378 4.763203 7.314294 4.292755 47 H 13.169179 11.201608 4.722874 11.469430 2.457479 48 H 10.449413 9.982954 6.317879 8.883972 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6414402734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992692965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2236 2066. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3336 2795. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000068 -0.000001887 -0.000001211 2 9 0.000000063 -0.000001257 -0.000000491 3 9 -0.000000128 0.000000952 -0.000000253 4 8 -0.000000090 0.000000807 0.000000240 5 7 0.000000009 -0.000000548 0.000001833 6 7 -0.000000071 -0.000000183 -0.000000634 7 7 0.000000117 0.000000373 0.000002107 8 7 0.000000102 -0.000000610 0.000002665 9 7 -0.000000200 0.000001198 0.000000403 10 6 0.000000020 0.000000006 0.000000009 11 6 0.000000036 -0.000000163 -0.000000961 12 6 0.000000093 -0.000000748 0.000000712 13 6 -0.000000044 0.000000315 -0.000000146 14 6 -0.000000033 0.000000631 -0.000001693 15 6 0.000000202 -0.000000596 -0.000001031 16 6 0.000000085 -0.000000371 -0.000000142 17 6 -0.000000056 0.000001185 0.000000072 18 6 -0.000000030 -0.000000746 -0.000000941 19 6 -0.000000007 -0.000000139 -0.000000326 20 6 -0.000000126 0.000001433 -0.000000005 21 6 0.000000017 -0.000000917 0.000001889 22 6 0.000000151 -0.000001746 -0.000000927 23 6 0.000000008 0.000000770 -0.000000232 24 6 0.000000023 -0.000000357 -0.000000569 25 6 -0.000000270 0.000000387 0.000002831 26 6 0.000000081 -0.000000855 -0.000000702 27 6 -0.000000079 0.000000517 -0.000000136 28 6 -0.000000011 -0.000000510 -0.000000345 29 6 -0.000000173 0.000000941 0.000000047 30 6 -0.000000139 0.000000419 -0.000000036 31 6 0.000000289 0.000000928 -0.000000004 32 1 0.000000070 -0.000000776 -0.000001273 33 1 0.000000064 -0.000000783 0.000000835 34 1 0.000000089 -0.000001387 0.000000451 35 1 -0.000000081 0.000001161 -0.000001451 36 1 -0.000000068 0.000000926 -0.000001759 37 1 -0.000000025 0.000000384 -0.000002408 38 1 -0.000000052 0.000000992 0.000000931 39 1 -0.000000108 0.000001723 0.000000201 40 1 0.000000051 -0.000000707 -0.000000479 41 1 -0.000000152 0.000002146 0.000000123 42 1 0.000000104 -0.000001591 0.000001718 43 1 0.000000199 -0.000002298 -0.000000971 44 1 -0.000000060 0.000000802 0.000003315 45 1 0.000000123 -0.000001552 -0.000001003 46 1 -0.000000052 0.000000910 -0.000000029 47 1 0.000000097 -0.000000835 -0.000000585 48 1 -0.000000105 0.000001659 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000000917 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 0.000000063 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= -2.91D-11 DEPred=-4.16D-11 R= 6.99D-01 Trust test= 6.99D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00286 0.00389 0.00531 0.00664 0.00883 Eigenvalues --- 0.01054 0.01197 0.01438 0.01544 0.01754 Eigenvalues --- 0.01834 0.02022 0.02049 0.02099 0.02123 Eigenvalues --- 0.02151 0.02163 0.02182 0.02207 0.02211 Eigenvalues --- 0.02216 0.02227 0.02251 0.02270 0.02286 Eigenvalues --- 0.02287 0.02344 0.02495 0.02507 0.02645 Eigenvalues --- 0.02923 0.03036 0.03747 0.04074 0.04120 Eigenvalues --- 0.04969 0.05450 0.05573 0.05636 0.05702 Eigenvalues --- 0.05882 0.05920 0.06392 0.06558 0.07685 Eigenvalues --- 0.07862 0.08349 0.08894 0.09682 0.12822 Eigenvalues --- 0.13925 0.14541 0.15315 0.15956 0.15999 Eigenvalues --- 0.15999 0.16006 0.16009 0.16021 0.16024 Eigenvalues --- 0.16036 0.16184 0.16219 0.16609 0.17480 Eigenvalues --- 0.18236 0.19193 0.21533 0.21914 0.22482 Eigenvalues --- 0.22809 0.22875 0.23362 0.23940 0.24187 Eigenvalues --- 0.24328 0.24818 0.24974 0.25274 0.25370 Eigenvalues --- 0.25535 0.25965 0.26447 0.27569 0.27902 Eigenvalues --- 0.28702 0.29875 0.30850 0.31519 0.32203 Eigenvalues --- 0.32675 0.33776 0.34447 0.34535 0.34615 Eigenvalues --- 0.34696 0.34893 0.34928 0.35138 0.35349 Eigenvalues --- 0.35461 0.35494 0.35571 0.35620 0.35696 Eigenvalues --- 0.35861 0.35956 0.36084 0.36120 0.36892 Eigenvalues --- 0.37474 0.41326 0.42451 0.42676 0.43176 Eigenvalues --- 0.43654 0.44019 0.44642 0.45923 0.46674 Eigenvalues --- 0.46713 0.47182 0.47593 0.47865 0.47907 Eigenvalues --- 0.48146 0.49747 0.50950 0.51934 0.52836 Eigenvalues --- 0.53389 0.54487 0.56002 0.57537 0.61638 Eigenvalues --- 0.63451 0.67075 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.53700463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86041023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00584 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 -0.00000 -0.00000 -2.83086 D6 -0.74550 0.00000 0.00000 -0.00000 -0.00000 -0.74550 D7 1.36991 -0.00000 0.00000 -0.00000 -0.00000 1.36991 D8 3.03581 -0.00000 0.00000 -0.00002 -0.00002 3.03579 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00001 -0.00001 -1.03238 D11 1.05128 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0.00000 0.00000 0.00000 3.13903 D30 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D31 1.26151 0.00000 0.00000 0.00000 0.00000 1.26151 D32 -2.97533 0.00000 0.00000 0.00000 0.00000 -2.97533 D33 -2.97621 -0.00000 0.00000 0.00000 0.00000 -2.97621 D34 -0.80892 -0.00000 0.00000 0.00000 0.00000 -0.80892 D35 1.23742 -0.00000 0.00000 0.00000 0.00000 1.23743 D36 1.19003 0.00000 0.00000 0.00000 0.00000 1.19003 D37 -2.92586 0.00000 0.00000 0.00000 0.00000 -2.92586 D38 -0.87952 0.00000 0.00000 0.00000 0.00000 -0.87952 D39 1.23619 0.00000 0.00000 0.00001 0.00001 1.23620 D40 -0.84766 0.00000 0.00000 0.00001 0.00001 -0.84765 D41 -2.95396 -0.00000 0.00000 0.00001 0.00001 -2.95395 D42 -2.99277 0.00000 0.00000 0.00001 0.00001 -2.99276 D43 1.20657 -0.00000 0.00000 0.00001 0.00001 1.20658 D44 -0.89974 -0.00000 0.00000 0.00001 0.00001 -0.89973 D45 -0.88383 0.00000 0.00000 0.00001 0.00001 -0.88382 D46 -2.96768 0.00000 0.00000 0.00001 0.00001 -2.96767 D47 1.20920 0.00000 0.00000 0.00001 0.00001 1.20921 D48 -3.05982 0.00000 0.00000 0.00001 0.00001 -3.05980 D49 0.07817 0.00000 0.00000 0.00001 0.00001 0.07818 D50 1.16153 0.00000 0.00000 0.00001 0.00001 1.16154 D51 -1.98367 0.00000 0.00000 0.00001 0.00001 -1.98366 D52 -0.95684 0.00000 0.00000 0.00001 0.00001 -0.95683 D53 2.18115 0.00000 0.00000 0.00001 0.00001 2.18116 D54 1.11782 -0.00000 0.00000 0.00000 0.00000 1.11782 D55 -0.98361 -0.00000 0.00000 0.00000 0.00000 -0.98360 D56 -3.07331 -0.00000 0.00000 0.00000 0.00000 -3.07331 D57 -1.06846 0.00000 0.00000 0.00000 0.00000 -1.06846 D58 3.11329 0.00000 0.00000 0.00000 0.00000 3.11330 D59 1.02359 0.00000 0.00000 0.00000 0.00000 1.02359 D60 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12315 D61 1.05861 0.00000 0.00000 0.00000 0.00000 1.05861 D62 -1.03110 0.00000 0.00000 0.00000 0.00000 -1.03109 D63 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 D64 -1.21813 0.00000 0.00000 0.00001 0.00001 -1.21812 D65 -2.17667 0.00000 0.00000 0.00001 0.00001 -2.17666 D66 0.95944 0.00000 0.00000 0.00001 0.00001 0.95945 D67 -0.10595 0.00000 0.00000 0.00001 0.00001 -0.10594 D68 3.03016 0.00000 0.00000 0.00001 0.00001 3.03018 D69 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D70 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D71 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D74 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 0.00000 0.00000 -3.13088 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D83 3.13423 0.00000 0.00000 0.00000 0.00000 3.13424 D84 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D89 -2.93237 -0.00000 0.00000 -0.00001 -0.00001 -2.93239 D90 0.21104 -0.00000 0.00000 -0.00001 -0.00001 0.21102 D91 0.22474 -0.00000 0.00000 -0.00001 -0.00001 0.22473 D92 -2.91503 -0.00000 0.00000 -0.00001 -0.00001 -2.91504 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.12981 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02599 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.115198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716906 2.594890 2 9 0 -3.549014 -0.961828 1.776674 3 9 0 -6.994114 -0.947304 -1.385850 4 8 0 -0.814741 0.224912 -1.275981 5 7 0 -2.101883 2.015400 0.698683 6 7 0 1.550925 -1.060930 0.252292 7 7 0 -1.836180 2.723538 -0.423185 8 7 0 -3.642110 3.569094 0.631574 9 7 0 8.616227 1.014821 -1.665529 10 6 0 -1.510486 -0.227565 -0.142386 11 6 0 -0.881040 -1.589896 0.279221 12 6 0 -1.350807 0.812433 0.994240 13 6 0 -2.997666 -0.432027 -0.467442 14 6 0 -0.814507 -2.562940 -0.902284 15 6 0 0.484312 -1.420853 0.894334 16 6 0 -3.942818 -0.785143 0.493564 17 6 0 -3.470365 -0.263549 -1.768787 18 6 0 2.651575 -0.990991 1.079622 19 6 0 -5.287142 -0.963850 0.218998 20 6 0 -4.810633 -0.433410 -2.097498 21 6 0 -3.185549 2.525959 1.302923 22 6 0 2.407054 -1.309715 2.386689 23 6 0 -5.697942 -0.780491 -1.092134 24 6 0 3.945293 -0.575433 0.504095 25 6 0 -2.786460 3.642775 -0.416310 26 6 0 5.143788 -0.717366 1.213517 27 6 0 3.977995 -0.023374 -0.781859 28 6 0 6.346642 -0.308181 0.660818 29 6 0 5.176093 0.387227 -1.344894 30 6 0 6.366430 0.248003 -0.623220 31 6 0 7.610775 0.672022 -1.200496 32 1 0 -1.537716 -2.008209 1.047579 33 1 0 -0.294309 1.072311 1.085240 34 1 0 -1.710188 0.424354 1.946360 35 1 0 -0.148930 -2.172606 -1.672741 36 1 0 -1.807675 -2.710421 -1.333195 37 1 0 -0.435165 -3.531241 -0.567370 38 1 0 -0.997083 1.175197 -1.371447 39 1 0 -2.754317 0.001150 -2.537045 40 1 0 -5.985206 -1.234186 1.000784 41 1 0 -5.166141 -0.300270 -3.111874 42 1 0 -3.593503 2.113588 2.214391 43 1 0 3.090664 -1.315336 3.222501 44 1 0 -2.856910 4.391217 -1.192081 45 1 0 5.146234 -1.162935 2.202313 46 1 0 3.049888 0.079717 -1.331651 47 1 0 7.271340 -0.422538 1.214921 48 1 0 5.194700 0.816594 -2.340190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443040 0.000000 3 F 8.743279 4.676589 0.000000 4 O 4.605410 4.266533 6.290534 0.000000 5 N 5.066740 3.481399 6.087431 2.960047 0.000000 6 N 2.560455 5.323808 8.701385 3.096027 4.796464 7 N 5.960399 4.621158 6.403599 2.830853 1.353013 8 N 7.148910 4.674310 5.975264 4.776644 2.188782 9 N 9.351760 12.796444 15.735657 9.472004 11.021276 10 C 3.851084 2.894396 5.668721 1.404932 2.467396 11 C 2.836571 3.123286 6.368285 2.390936 3.829434 12 C 3.658216 2.931266 6.372473 2.405504 1.448653 13 C 5.009067 2.370808 4.132866 2.418774 2.855201 14 C 3.924381 4.149447 6.405596 2.812787 5.018130 15 C 1.746808 4.154148 7.832646 3.017672 4.305173 16 C 5.227575 1.353762 3.587325 3.733145 3.357702 17 C 6.243757 3.614426 3.609843 2.744775 3.626949 18 C 2.535818 6.239714 9.955891 4.363786 5.637274 19 C 6.533481 2.333978 2.342982 4.863177 4.387700 20 C 7.389971 4.108542 2.353320 4.132243 4.599199 21 C 5.931057 3.538531 5.813624 4.191216 1.341682 22 C 1.716824 5.997323 10.136337 5.113725 5.851176 23 C 7.488402 3.588989 1.339461 4.989017 4.894454 24 C 3.983695 7.611399 11.107691 5.144623 6.581688 25 C 7.093382 5.156844 6.301839 4.038378 2.088110 26 C 4.710919 8.714454 12.415242 6.526067 7.760980 27 C 4.967476 8.005163 11.027494 4.824533 6.581300 28 C 6.084588 9.979799 13.511961 7.437794 8.762308 29 C 6.286457 9.364381 12.243226 5.993429 7.732793 30 C 6.762838 10.273228 13.435569 7.210815 8.751197 31 C 8.194578 11.665071 14.695555 8.437708 9.987355 32 H 2.779035 2.381557 6.067897 3.302795 4.077921 33 H 3.339773 3.899860 7.421086 2.562088 2.075130 34 H 3.327048 2.309021 6.395697 3.350385 2.059502 35 H 4.385486 4.992497 6.959901 2.519686 5.193946 36 H 4.792724 3.970028 5.478184 3.099254 5.152521 37 H 3.834278 4.668242 7.096933 3.841210 5.928412 38 H 5.211171 4.581474 6.361572 0.972319 2.492381 39 H 6.448610 4.490773 4.494518 2.324287 3.866886 40 H 6.940294 2.571229 2.606956 5.834923 5.072600 41 H 8.342752 5.191403 2.596015 4.751947 5.410392 42 H 5.805441 3.106728 5.821937 4.844720 2.128836 43 H 2.454236 6.804462 11.093921 6.153120 6.665284 44 H 8.042166 6.160163 6.756759 4.640645 3.128827 45 H 4.446120 8.707982 12.661337 7.039735 8.055924 46 H 4.891284 7.368311 10.096518 3.867756 5.865992 47 H 6.788082 10.848339 14.510085 8.485781 9.698832 48 H 7.106960 9.826693 12.352704 6.131559 7.994499 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967681 2.255851 0.000000 9 N 7.609552 10.663767 12.730585 0.000000 10 C 3.197265 2.982270 4.422381 10.315706 0.000000 11 C 2.488972 4.473408 5.861982 10.038161 1.558813 12 C 3.532708 2.428374 3.602883 10.317805 1.548875 13 C 4.647925 3.362826 4.199061 11.764833 1.535959 14 C 3.030569 5.405571 6.924587 10.115417 2.552608 15 C 1.295926 4.929149 6.480429 8.866422 2.545180 16 C 5.505949 4.193948 4.366790 12.869777 2.575183 17 C 5.471190 3.661133 4.525525 12.154448 2.547076 18 C 1.378694 6.016319 7.784959 6.865582 4.404415 19 C 6.838837 5.091009 4.839828 14.169342 3.864692 20 C 6.810632 4.649411 4.983304 13.511645 3.841328 21 C 6.033554 2.199837 1.321850 12.262836 3.532231 22 C 2.313115 6.493655 7.967156 7.770313 4.786897 23 C 7.377818 5.257273 5.110431 14.437706 4.329265 24 C 2.456036 6.720750 8.646504 5.390157 5.504950 25 C 6.433100 1.322149 1.354853 11.768091 4.084444 26 C 3.735058 7.952268 9.793079 4.831895 6.808652 27 C 2.834900 6.440404 8.542225 4.834451 5.529380 28 C 4.871594 8.793461 10.714909 3.509022 7.898487 29 C 4.217820 7.448481 9.580783 3.511581 6.821608 30 C 5.066451 8.570362 10.619558 2.595381 7.905895 31 C 6.468037 9.698344 11.763371 1.159612 9.226389 32 H 3.327088 4.964036 5.975604 10.936280 2.141833 33 H 2.940987 2.716479 4.200893 9.325646 2.162367 34 H 3.963684 3.304068 3.917955 10.955785 2.197212 35 H 2.798407 5.327329 7.104878 9.326721 2.824713 36 H 4.063839 5.509704 6.830650 11.074548 2.769642 37 H 3.273963 6.411387 7.882684 10.188244 3.500171 38 H 3.758874 2.000161 4.091333 9.619144 1.934404 39 H 5.238656 3.566900 4.853715 11.448857 2.708102 40 H 7.575191 5.908103 5.357043 15.012298 4.726864 41 H 7.550840 5.240334 5.595359 13.920311 4.710303 42 H 6.355512 3.227543 2.150853 12.858404 3.921015 43 H 3.355244 7.340117 8.712106 7.736557 5.803128 44 H 7.158291 2.101010 2.148986 11.969005 4.924212 45 H 4.091361 8.411422 10.104172 5.634152 7.119301 46 H 2.461065 5.629277 7.798258 5.654204 4.722900 47 H 5.835868 9.773848 11.635154 3.488798 8.888237 48 H 4.850068 7.532902 9.720949 3.493037 7.133031 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529296 0.000000 14 C 1.532056 3.908653 3.081568 0.000000 15 C 1.507025 2.892267 3.867347 2.493818 0.000000 16 C 3.173020 3.085684 1.393390 3.859441 4.490459 17 C 3.557827 3.644802 1.394750 3.618233 4.906224 18 C 3.671334 4.390751 5.883856 4.291002 2.217237 19 C 4.450764 4.387587 2.448620 4.880454 5.828775 20 C 4.735816 4.804307 2.438019 4.683210 6.161375 21 C 4.826902 2.529374 3.452416 6.031723 5.404826 22 C 3.915544 4.534749 6.174738 4.771411 2.436475 23 C 5.073292 5.078183 2.793414 5.202029 6.525058 24 C 4.936922 5.496826 7.012070 5.346381 3.584050 25 C 5.612061 3.472979 4.080593 6.529600 6.168959 26 C 6.158959 6.675937 8.318071 6.586656 4.723081 27 C 5.214413 5.678841 6.994691 5.425124 4.119270 28 C 7.350360 7.785735 9.412991 7.668721 5.971556 29 C 6.575380 6.946422 8.261443 6.692285 5.504190 30 C 7.531142 7.905095 9.390048 7.716550 6.299791 31 C 8.911608 9.227488 10.690898 9.029910 7.717183 32 H 1.093884 2.827332 2.628895 2.152376 2.111177 33 H 2.842757 1.091791 3.461501 4.175633 2.618885 34 H 2.742999 1.089170 2.866606 4.223855 3.054075 35 H 2.164646 4.179445 3.549318 1.090393 2.748818 36 H 2.171201 4.246903 2.712321 1.092620 3.446458 37 H 2.164334 4.705798 4.022626 1.092554 2.726858 38 H 3.222408 2.419338 2.720796 3.771885 3.750702 39 H 3.737907 3.885614 2.128408 3.606919 4.927998 40 H 5.167174 5.066196 3.424111 5.667750 6.473085 41 H 5.614690 5.714460 3.422377 5.379469 7.016625 42 H 4.981780 2.865564 3.745318 6.269482 5.555483 43 H 4.951032 5.405481 7.173819 5.815559 3.496365 44 H 6.468578 4.456011 4.879405 7.253668 7.021185 45 H 6.341026 6.897323 8.601449 6.865054 4.848799 46 H 4.564506 5.031179 6.130387 4.701228 3.713340 47 H 8.288520 8.712938 10.405908 8.628140 6.867544 48 H 7.040393 7.345891 8.495946 7.042684 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791226 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755072 1.390404 8.129547 2.423753 0.000000 21 C 3.491693 4.159072 6.818417 4.215490 4.791829 22 C 6.646801 7.273685 1.367406 8.001197 8.542297 23 C 2.365359 2.384782 8.629905 1.386162 1.385113 24 C 7.890906 7.762426 1.475679 9.245000 9.135355 25 C 4.665994 4.190023 7.299440 5.279965 4.851696 26 C 9.115335 9.127087 2.510762 10.481132 10.494472 27 C 8.058925 7.517298 2.482092 9.366375 8.896011 28 C 10.301867 10.113288 3.780893 11.660619 11.493858 29 C 9.375976 8.681269 3.761776 10.665386 10.048610 30 C 10.420902 9.916479 4.270238 11.746646 11.294449 31 C 11.767697 11.135076 5.705981 13.078506 12.502719 32 H 2.754513 3.835477 4.311138 3.979376 4.804528 33 H 4.136646 4.474072 3.596593 5.461201 5.726622 34 H 2.925430 4.168183 4.666842 4.207790 5.167331 35 H 4.583833 3.832187 4.100554 5.607227 4.993666 36 H 3.406256 2.990227 5.353787 4.191241 3.845347 37 H 4.579330 4.618836 4.323588 5.545408 5.575174 38 H 3.999820 2.888771 4.900287 5.050708 4.202135 39 H 3.348938 1.083057 6.579383 3.865515 2.147203 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838073 2.163536 8.897326 3.398483 1.083084 42 H 3.389087 4.640221 7.065912 4.039881 5.153736 43 H 7.562941 8.310614 2.211319 8.906863 9.566121 44 H 5.551153 4.730303 8.029459 6.047637 5.283355 45 H 9.255994 9.530179 2.741045 10.622077 10.870133 46 H 7.278553 6.543899 2.668203 8.543982 7.914393 47 H 11.243184 11.149530 4.656574 12.609535 12.527822 48 H 9.699998 8.750804 4.629251 10.935650 10.086035 21 22 23 24 25 21 C 0.000000 22 C 6.867616 0.000000 23 C 4.793854 8.835906 0.000000 24 C 7.817011 2.539588 9.776604 0.000000 25 C 2.088615 7.704320 5.338422 7.997307 0.000000 26 C 8.938960 3.035939 11.084364 1.399934 9.195434 27 C 7.884274 3.763273 9.710471 1.399827 7.702735 28 C 9.965305 4.416113 12.180637 2.421252 10.009186 29 C 9.027855 4.946908 10.939474 2.420815 8.652347 30 C 10.006969 5.211785 12.117210 2.794780 9.764358 31 C 11.236761 6.623737 13.388185 4.230547 10.841716 32 H 4.831070 4.224016 4.836646 5.693119 5.969586 33 H 3.243416 3.829514 6.113353 4.585522 3.882364 34 H 2.647157 4.489160 5.156189 5.921500 4.135070 35 H 6.336573 4.874075 5.750359 4.904309 6.507983 36 H 6.022236 5.793397 4.349358 6.405502 6.493212 37 H 6.910302 4.662601 5.961445 5.391962 7.551021 38 H 3.710283 5.646815 5.099099 5.568612 3.194229 39 H 4.615840 7.252673 3.371003 7.380092 4.214260 40 H 4.697665 8.506260 2.160709 9.964711 6.002072 41 H 5.603637 9.413100 2.143075 9.806589 5.336342 42 H 1.080393 6.910526 4.872112 8.184705 3.148066 43 H 7.604681 1.079786 9.805189 2.944075 8.506727 44 H 3.132449 8.545030 5.901526 8.591542 1.080254 45 H 9.156170 2.749300 11.340009 2.161333 9.637410 46 H 7.197621 4.021170 8.793285 2.144979 6.898999 47 H 10.864985 5.081477 13.177743 3.404591 10.970279 48 H 9.296385 5.885198 11.079620 3.404221 8.682600 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807078 6.140804 8.074823 7.519127 8.387943 33 H 5.726456 4.789484 6.796184 6.024964 6.925588 34 H 6.986957 6.324481 8.191565 7.632470 8.477358 35 H 6.201699 4.737549 7.149408 5.917440 7.029279 36 H 7.666867 6.402981 8.731537 7.639933 8.721946 37 H 6.497243 5.641552 7.608512 6.888044 7.781228 38 H 6.926336 5.151270 7.762783 6.223319 7.459280 39 H 8.772858 6.957392 9.651397 8.028803 9.322644 40 H 11.143018 10.193588 12.371238 11.519799 12.545804 41 H 11.188280 9.440385 12.115174 10.514594 11.810767 42 H 9.238847 8.418533 10.348190 9.620533 10.522961 43 H 2.934093 4.300165 4.263563 5.301776 5.288123 44 H 9.792635 8.146952 10.498712 8.976883 10.127183 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794507 0.000000 33 H 8.238639 3.322211 0.000000 34 H 9.840954 2.599023 1.779351 0.000000 35 H 8.278161 3.058740 4.261113 4.720130 0.000000 36 H 10.008283 2.496810 4.737950 4.537819 1.776506 37 H 9.099748 2.478569 4.893225 4.857083 1.774729 38 H 8.624246 4.034606 2.557301 3.475648 3.466689 39 H 10.472419 4.285693 4.507768 4.622795 3.501468 40 H 13.904314 4.514584 6.141121 4.681949 6.487718 41 H 12.955628 5.777852 6.575294 6.168827 5.545192 42 H 11.801500 4.751518 3.639220 2.544057 6.733970 43 H 6.629019 5.160645 4.661200 5.263386 5.932392 44 H 11.108776 6.907170 4.771609 5.186596 7.116738 45 H 4.584772 6.835429 5.986960 7.042409 6.638843 46 H 4.601056 5.573713 4.243849 5.789857 3.927052 47 H 2.673484 8.952196 7.713004 9.050971 8.152407 48 H 2.675298 8.048721 6.475198 8.136697 6.159155 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969453 4.807583 0.000000 39 H 3.114162 4.662174 2.413478 0.000000 40 H 5.007843 6.207940 6.026108 4.947821 0.000000 41 H 4.500202 6.268637 4.752593 2.497635 4.296163 42 H 6.248649 7.041121 4.525507 5.267141 4.289601 43 H 6.833327 5.630704 6.634515 8.310795 9.344198 44 H 7.180116 8.307855 3.719397 4.592618 6.800003 45 H 7.953074 6.665736 7.481909 9.286297 11.196325 46 H 5.601857 5.076292 4.192807 5.928570 9.423349 47 H 9.703392 8.498871 8.809590 10.713102 13.283096 48 H 7.904881 7.330889 6.277359 7.993158 11.847282 41 42 43 44 45 41 H 0.000000 42 H 6.055494 0.000000 43 H 10.456075 7.579703 0.000000 44 H 5.570296 4.163438 9.350236 0.000000 45 H 11.633136 9.333743 2.299865 10.316047 0.000000 46 H 8.415267 7.800364 4.763206 7.314286 4.292756 47 H 13.169170 11.201593 4.722872 11.469409 2.457479 48 H 10.449398 9.982931 6.317882 8.883947 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833013 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6432822403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6011111405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2902 1144. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000413 -0.000001847 -0.000000998 2 9 0.000000197 -0.000001423 -0.000000243 3 9 -0.000000121 0.000000894 -0.000000323 4 8 -0.000000134 0.000001056 0.000000359 5 7 -0.000000208 -0.000000213 0.000001141 6 7 -0.000000028 -0.000000137 -0.000000949 7 7 -0.000000519 -0.000000032 0.000002025 8 7 -0.000000077 -0.000000205 0.000002906 9 7 0.000000045 0.000001025 0.000000259 10 6 0.000000007 0.000000149 -0.000000235 11 6 0.000000085 -0.000000338 -0.000001208 12 6 -0.000000002 -0.000000755 0.000000792 13 6 -0.000000055 0.000000198 0.000000366 14 6 -0.000000127 0.000000782 -0.000001468 15 6 -0.000000206 -0.000000693 -0.000001051 16 6 0.000000180 -0.000000331 -0.000000907 17 6 -0.000000119 0.000001329 0.000000066 18 6 0.000000531 -0.000000963 -0.000000304 19 6 -0.000000229 -0.000000317 -0.000000534 20 6 0.000000000 0.000001540 -0.000000042 21 6 0.000000272 -0.000001046 0.000002455 22 6 -0.000000086 -0.000001427 -0.000001223 23 6 0.000000020 0.000000627 0.000000160 24 6 -0.000000039 -0.000000382 -0.000000535 25 6 0.000000695 0.000000228 0.000002567 26 6 -0.000000182 -0.000000850 -0.000000760 27 6 0.000000007 0.000000487 0.000000182 28 6 0.000000229 -0.000000306 -0.000000864 29 6 0.000000107 0.000001031 -0.000000021 30 6 -0.000000020 0.000000249 0.000000117 31 6 -0.000000303 0.000000987 0.000000293 32 1 -0.000000015 -0.000000759 -0.000001268 33 1 0.000000017 -0.000000729 0.000000843 34 1 0.000000140 -0.000001388 0.000000506 35 1 -0.000000086 0.000001165 -0.000001478 36 1 -0.000000106 0.000000903 -0.000001775 37 1 0.000000032 0.000000346 -0.000002419 38 1 0.000000045 0.000000874 0.000000958 39 1 -0.000000261 0.000001855 0.000000196 40 1 0.000000112 -0.000000817 -0.000000531 41 1 -0.000000148 0.000002217 0.000000147 42 1 0.000000123 -0.000001703 0.000001812 43 1 0.000000060 -0.000002280 -0.000001063 44 1 -0.000000128 0.000000854 0.000003315 45 1 0.000000134 -0.000001548 -0.000001015 46 1 -0.000000139 0.000000991 -0.000000071 47 1 0.000000000 -0.000000901 -0.000000642 48 1 -0.000000112 0.000001605 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000000935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000723 RMS 0.000000174 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 181 191 201 211 DE= 2.96D-11 DEPred=-2.12D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.96369842D-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= 2.96486138D-03 Quartic linear search produced a step of -0.65803. Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 -0.00000 0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 -0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 -0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 -0.00000 0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 -0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 -0.00000 0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83086 -0.00000 0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00000 0.00000 -0.74550 D7 1.36991 0.00000 0.00000 0.00000 0.00000 1.36991 D8 3.03579 0.00000 0.00001 -0.00000 0.00001 3.03580 D9 0.01144 0.00000 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0.00000 0.00000 0.00000 -0.00141 D100 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 -0.00000 -0.00000 -0.00000 -3.12981 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02599 D103 0.00997 -0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13166 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13862 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.624341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716887 2.594891 2 9 0 -3.549010 -0.961857 1.776668 3 9 0 -6.994113 -0.947334 -1.385854 4 8 0 -0.814746 0.224922 -1.275980 5 7 0 -2.101892 2.015404 0.698683 6 7 0 1.550926 -1.060921 0.252292 7 7 0 -1.836191 2.723539 -0.423187 8 7 0 -3.642106 3.569111 0.631584 9 7 0 8.616240 1.014784 -1.665535 10 6 0 -1.510490 -0.227560 -0.142387 11 6 0 -0.881039 -1.589889 0.279219 12 6 0 -1.350817 0.812437 0.994241 13 6 0 -2.997669 -0.432029 -0.467443 14 6 0 -0.814502 -2.562931 -0.902287 15 6 0 0.484312 -1.420842 0.894333 16 6 0 -3.942817 -0.785163 0.493560 17 6 0 -3.470371 -0.263541 -1.768785 18 6 0 2.651575 -0.990980 1.079623 19 6 0 -5.287140 -0.963881 0.218993 20 6 0 -4.810638 -0.433411 -2.097497 21 6 0 -3.185549 2.525973 1.302931 22 6 0 2.407051 -1.309696 2.386691 23 6 0 -5.697943 -0.780512 -1.092137 24 6 0 3.945295 -0.575428 0.504097 25 6 0 -2.786463 3.642785 -0.416305 26 6 0 5.143789 -0.717366 1.213519 27 6 0 3.978000 -0.023373 -0.781858 28 6 0 6.346646 -0.308191 0.660818 29 6 0 5.176101 0.387219 -1.344895 30 6 0 6.366438 0.247990 -0.623222 31 6 0 7.610785 0.671997 -1.200500 32 1 0 -1.537713 -2.008206 1.047576 33 1 0 -0.294319 1.072316 1.085244 34 1 0 -1.710199 0.424357 1.946360 35 1 0 -0.148927 -2.172594 -1.672745 36 1 0 -1.807671 -2.710416 -1.333198 37 1 0 -0.435156 -3.531231 -0.567375 38 1 0 -0.997089 1.175206 -1.371445 39 1 0 -2.754327 0.001172 -2.537042 40 1 0 -5.985200 -1.234232 1.000777 41 1 0 -5.166148 -0.300262 -3.111871 42 1 0 -3.593499 2.113605 2.214402 43 1 0 3.090660 -1.315314 3.222505 44 1 0 -2.856913 4.391226 -1.192077 45 1 0 5.146233 -1.162933 2.202315 46 1 0 3.049894 0.079723 -1.331651 47 1 0 7.271343 -0.422553 1.214921 48 1 0 5.194711 0.816583 -2.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605407 4.266533 6.290535 0.000000 5 N 5.066734 3.481421 6.087441 2.960045 0.000000 6 N 2.560455 5.323804 8.701386 3.096031 4.796470 7 N 5.960391 4.621175 6.403609 2.830847 1.353013 8 N 7.148902 4.674351 5.975306 4.776648 2.188782 9 N 9.351761 12.796452 15.735668 9.472018 11.021303 10 C 3.851081 2.894396 5.668721 1.404932 2.467397 11 C 2.836571 3.123276 6.368282 2.390936 3.829435 12 C 3.658210 2.931274 6.372475 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418774 2.855205 14 C 3.924385 4.149431 6.405590 2.812787 5.018131 15 C 1.746808 4.154139 7.832643 3.017672 4.305173 16 C 5.227567 1.353762 3.587325 3.733145 3.357717 17 C 6.243757 3.614425 3.609843 2.744777 3.626945 18 C 2.535818 6.239710 9.955892 4.363790 5.637278 19 C 6.533473 2.333978 2.342982 4.863179 4.387716 20 C 7.389970 4.108542 2.353320 4.132245 4.599198 21 C 5.931051 3.538571 5.813655 4.191220 1.341681 22 C 1.716823 5.997315 10.136335 5.113725 5.851173 23 C 7.488398 3.588989 1.339461 4.989019 4.894463 24 C 3.983694 7.611398 11.107695 5.144631 6.581698 25 C 7.093374 5.156873 6.301868 4.038378 2.088110 26 C 4.710919 8.714452 12.415244 6.526075 7.760991 27 C 4.967477 8.005167 11.027501 4.824544 6.581315 28 C 6.084588 9.979800 13.511966 7.437804 8.762324 29 C 6.286457 9.364386 12.243236 5.993441 7.732812 30 C 6.762838 10.273233 13.435577 7.210827 8.751217 31 C 8.194578 11.665078 14.695565 8.437722 9.987379 32 H 2.779034 2.381541 6.067893 3.302794 4.077924 33 H 3.339763 3.899865 7.421088 2.562089 2.075130 34 H 3.327045 2.309028 6.395696 3.350386 2.059503 35 H 4.385490 4.992484 6.959895 2.519686 5.193946 36 H 4.792727 3.970011 5.478176 3.099255 5.152522 37 H 3.834283 4.668223 7.096925 3.841210 5.928412 38 H 5.211166 4.581480 6.361579 0.972319 2.492378 39 H 6.448614 4.490774 4.494517 2.324288 3.866875 40 H 6.940283 2.571228 2.606956 5.834924 5.072620 41 H 8.342753 5.191402 2.596015 4.751949 5.410388 42 H 5.805435 3.106776 5.821973 4.844725 2.128836 43 H 2.454235 6.804454 11.093918 6.153120 6.665280 44 H 8.042158 6.160191 6.756789 4.640644 3.128827 45 H 4.446119 8.707977 12.661337 7.039741 8.055933 46 H 4.891284 7.368316 10.096527 3.867767 5.866005 47 H 6.788082 10.848339 14.510088 8.485791 9.698849 48 H 7.106961 9.826701 12.352716 6.131573 7.994520 6 7 8 9 10 6 N 0.000000 7 N 5.123570 0.000000 8 N 6.967685 2.255851 0.000000 9 N 7.609551 10.663798 12.730608 0.000000 10 C 3.197269 2.982268 4.422389 10.315719 0.000000 11 C 2.488973 4.473405 5.861990 10.038162 1.558813 12 C 3.532715 2.428374 3.602884 10.317828 1.548875 13 C 4.647928 3.362827 4.199081 11.764845 1.535959 14 C 3.030568 5.405567 6.924597 10.115409 2.552608 15 C 1.295926 4.929146 6.480431 8.866422 2.545180 16 C 5.505948 4.193959 4.366827 12.869787 2.575183 17 C 5.471197 3.661125 4.525537 12.154462 2.547077 18 C 1.378694 6.016322 7.784959 6.865582 4.404419 19 C 6.838836 5.091023 4.839874 14.169352 3.864693 20 C 6.810637 4.649407 4.983325 13.511658 3.841329 21 C 6.033560 2.199837 1.321850 12.262859 3.532239 22 C 2.313115 6.493651 7.967148 7.770314 4.786897 23 C 7.377819 5.257281 5.110469 14.437718 4.329266 24 C 2.456036 6.720760 8.646509 5.390157 5.504957 25 C 6.433103 1.322148 1.354853 11.768118 4.084447 26 C 3.735057 7.952280 9.793084 4.831895 6.808658 27 C 2.834901 6.440418 8.542235 4.834452 5.529389 28 C 4.871594 8.793479 10.714919 3.509022 7.898495 29 C 4.217821 7.448501 9.580797 3.511581 6.821619 30 C 5.066451 8.570383 10.619573 2.595381 7.905905 31 C 6.468037 9.698370 11.763390 1.159612 9.226400 32 H 3.327088 4.964035 5.975615 10.936279 2.141833 33 H 2.940993 2.716481 4.200889 9.325672 2.162367 34 H 3.963692 3.304068 3.917955 10.955808 2.197213 35 H 2.798407 5.327324 7.104886 9.326714 2.824713 36 H 4.063838 5.509701 6.830664 11.074542 2.769642 37 H 3.273959 6.411384 7.882695 10.188227 3.500171 38 H 3.758878 2.000155 4.091334 9.619164 1.934404 39 H 5.238667 3.566882 4.853713 11.448874 2.708103 40 H 7.575187 5.908122 5.357097 15.012306 4.726863 41 H 7.550846 5.240326 5.595374 13.920325 4.710303 42 H 6.355518 3.227542 2.150854 12.858424 3.921025 43 H 3.355244 7.340113 8.712095 7.736557 5.803127 44 H 7.158293 2.101010 2.148986 11.969033 4.924215 45 H 4.091361 8.411431 10.104174 5.634152 7.119306 46 H 2.461067 5.629289 7.798268 5.654204 4.722910 47 H 5.835867 9.773866 11.635164 3.488798 8.888245 48 H 4.850069 7.532926 9.720967 3.493037 7.133043 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173013 3.085689 1.393390 3.859431 4.490454 17 C 3.557831 3.644798 1.394750 3.618239 4.906227 18 C 3.671335 4.390757 5.883859 4.291001 2.217237 19 C 4.450758 4.387591 2.448620 4.880443 5.828770 20 C 4.735818 4.804305 2.438019 4.683213 6.161376 21 C 4.826911 2.529374 3.452433 6.031733 5.404829 22 C 3.915543 4.534748 6.174737 4.771413 2.436475 23 C 5.073290 5.078185 2.793414 5.202024 6.525056 24 C 4.936922 5.496837 7.012076 5.346378 3.584050 25 C 5.612064 3.472979 4.080604 6.529603 6.168959 26 C 6.158958 6.675949 8.318076 6.586652 4.723080 27 C 5.214414 5.678855 6.994699 5.425121 4.119271 28 C 7.350360 7.785751 9.412998 7.668715 5.971556 29 C 6.575382 6.946440 8.261453 6.692281 5.504190 30 C 7.531143 7.905113 9.390058 7.716544 6.299791 31 C 8.911608 9.227509 10.690909 9.029903 7.717183 32 H 1.093884 2.827331 2.628894 2.152375 2.111176 33 H 2.842755 1.091791 3.461501 4.175632 2.618883 34 H 2.743001 1.089171 2.866604 4.223856 3.054079 35 H 2.164646 4.179445 3.549317 1.090393 2.748820 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726858 38 H 3.222407 2.419337 2.720799 3.771886 3.750701 39 H 3.737915 3.885608 2.128408 3.606933 4.928006 40 H 5.167165 5.066202 3.424111 5.667734 6.473078 41 H 5.614694 5.714456 3.422377 5.379475 7.016628 42 H 4.981792 2.865564 3.745339 6.269496 5.555488 43 H 4.951031 5.405479 7.173817 5.815561 3.496365 44 H 6.468580 4.456012 4.879416 7.253670 7.021184 45 H 6.341025 6.897332 8.601452 6.865051 4.848798 46 H 4.564509 5.031193 6.130397 4.701227 3.713342 47 H 8.288519 8.712953 10.405914 8.628134 6.867543 48 H 7.040395 7.345911 8.495959 7.042679 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791231 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491727 4.159081 6.818419 4.215529 4.791845 22 C 6.646797 7.273686 1.367406 8.001192 8.542298 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890908 7.762434 1.475678 9.245001 9.135361 25 C 4.666019 4.190026 7.299440 5.279996 4.851707 26 C 9.115336 9.127095 2.510762 10.481133 10.494478 27 C 8.058931 7.517309 2.482092 9.366381 8.896021 28 C 10.301870 10.113298 3.780893 11.660623 11.493866 29 C 9.375984 8.681282 3.761776 10.665394 10.048622 30 C 10.420909 9.916491 4.270238 11.746652 11.294459 31 C 11.767705 11.135089 5.705981 13.078514 12.502731 32 H 2.754504 3.835481 4.311138 3.979368 4.804529 33 H 4.136648 4.474070 3.596598 5.461204 5.726621 34 H 2.925432 4.168179 4.666850 4.207791 5.167327 35 H 4.583824 3.832192 4.100555 5.607218 4.993668 36 H 3.406243 2.990235 5.353787 4.191228 3.845350 37 H 4.579319 4.618843 4.323585 5.545395 5.575177 38 H 3.999826 2.888771 4.900290 5.050716 4.202137 39 H 3.348938 1.083057 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398483 1.083084 42 H 3.389127 4.640234 7.065913 4.039925 5.153755 43 H 7.562936 8.310615 2.211318 8.906858 9.566121 44 H 5.551177 4.730305 8.029458 6.047669 5.283366 45 H 9.255992 9.530184 2.741044 10.622075 10.870137 46 H 7.278560 6.543911 2.668203 8.543989 7.914404 47 H 11.243187 11.149539 4.656573 12.609537 12.527829 48 H 9.700009 8.750818 4.629251 10.935661 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793883 8.835904 0.000000 24 C 7.817018 2.539588 9.776608 0.000000 25 C 2.088615 7.704313 5.338447 7.997313 0.000000 26 C 8.938966 3.035939 11.084367 1.399933 9.195441 27 C 7.884285 3.763272 9.710479 1.399827 7.702746 28 C 9.965316 4.416114 12.180643 2.421252 10.009199 29 C 9.027870 4.946908 10.939484 2.420815 8.652364 30 C 10.006984 5.211785 12.117218 2.794780 9.764376 31 C 11.236780 6.623737 13.388195 4.230547 10.841739 32 H 4.831081 4.224016 4.836643 5.693119 5.969591 33 H 3.243411 3.829510 6.113355 4.585534 3.882362 34 H 2.647158 4.489163 5.156187 5.921513 4.135070 35 H 6.336580 4.874078 5.750354 4.904308 6.507985 36 H 6.022250 5.793398 4.349352 6.405501 6.493218 37 H 6.910313 4.662603 5.961439 5.391955 7.551024 38 H 3.710285 5.646813 5.099105 5.568621 3.194228 39 H 4.615839 7.252679 3.371003 7.380104 4.214250 40 H 4.697710 8.506252 2.160709 9.964710 6.002110 41 H 5.603647 9.413102 2.143075 9.806597 5.336347 42 H 1.080393 6.910519 4.872145 8.184709 3.148066 43 H 7.604672 1.079786 9.805186 2.944075 8.506718 44 H 3.132449 8.545022 5.901552 8.591548 1.080254 45 H 9.156173 2.749300 11.340009 2.161333 9.637414 46 H 7.197632 4.021169 8.793294 2.144979 6.899009 47 H 10.864996 5.081477 13.177748 3.404590 10.970293 48 H 9.296404 5.885197 11.079633 3.404221 8.682620 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074822 7.519127 8.387942 33 H 5.726468 4.789501 6.796201 6.024984 6.925608 34 H 6.986970 6.324496 8.191581 7.632488 8.477377 35 H 6.201698 4.737548 7.149404 5.917437 7.029275 36 H 7.666864 6.402981 8.731532 7.639931 8.721942 37 H 6.497234 5.641544 7.608501 6.888033 7.781215 38 H 6.926345 5.151283 7.762796 6.223335 7.459296 39 H 8.772870 6.957406 9.651410 8.028819 9.322659 40 H 11.143016 10.193592 12.371239 11.519806 12.545808 41 H 11.188288 9.440396 12.115183 10.514607 11.810779 42 H 9.238852 8.418543 10.348198 9.620546 10.522974 43 H 2.934094 4.300164 4.263565 5.301776 5.288124 44 H 9.792642 8.146962 10.498725 8.976900 10.127201 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238662 3.322208 0.000000 34 H 9.840976 2.599024 1.779351 0.000000 35 H 8.278155 3.058740 4.261113 4.720132 0.000000 36 H 10.008278 2.496809 4.737948 4.537819 1.776506 37 H 9.099733 2.478569 4.893223 4.857085 1.774729 38 H 8.624264 4.034606 2.557301 3.475648 3.466688 39 H 10.472435 4.285701 4.507765 4.622790 3.501482 40 H 13.904320 4.514573 6.141126 4.681952 6.487705 41 H 12.955642 5.777855 6.575292 6.168821 5.545197 42 H 11.801516 4.751533 3.639213 2.544057 6.733980 43 H 6.629020 5.160644 4.661196 5.263388 5.932396 44 H 11.108800 6.907175 4.771608 5.186597 7.116738 45 H 4.584772 6.835426 5.986969 7.042419 6.638842 46 H 4.601056 5.573715 4.243864 5.789872 3.927052 47 H 2.673484 8.952194 7.713021 9.050987 8.152403 48 H 2.675298 8.048723 6.475219 8.136717 6.159151 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807583 0.000000 39 H 3.114179 4.662190 2.413475 0.000000 40 H 5.007825 6.207922 6.026116 4.947820 0.000000 41 H 4.500210 6.268644 4.752594 2.497633 4.296163 42 H 6.248666 7.041136 4.525510 5.267145 4.289654 43 H 6.833328 5.630706 6.634512 8.310799 9.344190 44 H 7.180122 8.307857 3.719395 4.592606 6.800041 45 H 7.953070 6.665728 7.481916 9.286307 11.196320 46 H 5.601858 5.076286 4.192820 5.928585 9.423355 47 H 9.703387 8.498858 8.809602 10.713115 13.283095 48 H 7.904878 7.330878 6.277377 7.993175 11.847292 41 42 43 44 45 41 H 0.000000 42 H 6.055507 0.000000 43 H 10.456076 7.579693 0.000000 44 H 5.570300 4.163438 9.350227 0.000000 45 H 11.633142 9.333744 2.299867 10.316052 0.000000 46 H 8.415279 7.800375 4.763205 7.314295 4.292755 47 H 13.169179 11.201601 4.722873 11.469423 2.457479 48 H 10.449413 9.982948 6.317881 8.883968 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6420376025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5998665816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000003 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2497 970. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2504 983. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000192 -0.000001816 -0.000001123 2 9 0.000000097 -0.000001264 -0.000000443 3 9 -0.000000094 0.000000939 -0.000000273 4 8 -0.000000075 0.000000888 0.000000245 5 7 -0.000000160 -0.000000573 0.000001368 6 7 0.000000083 -0.000000241 -0.000000820 7 7 -0.000000212 0.000000133 0.000002089 8 7 0.000000072 -0.000000302 0.000002875 9 7 -0.000000069 0.000001181 0.000000319 10 6 0.000000005 0.000000124 -0.000000013 11 6 0.000000015 -0.000000219 -0.000001052 12 6 0.000000055 -0.000000654 0.000000721 13 6 -0.000000048 0.000000284 0.000000055 14 6 -0.000000041 0.000000654 -0.000001655 15 6 0.000000016 -0.000000667 -0.000000969 16 6 0.000000034 -0.000000403 -0.000000340 17 6 -0.000000087 0.000001258 0.000000034 18 6 0.000000135 -0.000000817 -0.000000657 19 6 -0.000000007 -0.000000174 -0.000000417 20 6 -0.000000129 0.000001434 -0.000000015 21 6 0.000000246 -0.000001010 0.000002184 22 6 0.000000066 -0.000001633 -0.000001036 23 6 0.000000011 0.000000709 -0.000000058 24 6 -0.000000005 -0.000000382 -0.000000555 25 6 0.000000128 0.000000269 0.000002681 26 6 0.000000034 -0.000000844 -0.000000710 27 6 -0.000000016 0.000000518 -0.000000111 28 6 0.000000048 -0.000000393 -0.000000562 29 6 0.000000018 0.000000918 0.000000086 30 6 -0.000000019 0.000000428 -0.000000070 31 6 -0.000000143 0.000000831 0.000000216 32 1 0.000000044 -0.000000789 -0.000001256 33 1 0.000000062 -0.000000792 0.000000889 34 1 0.000000055 -0.000001414 0.000000443 35 1 -0.000000084 0.000001178 -0.000001470 36 1 -0.000000081 0.000000914 -0.000001752 37 1 -0.000000001 0.000000383 -0.000002405 38 1 -0.000000031 0.000000971 0.000000953 39 1 -0.000000134 0.000001772 0.000000192 40 1 0.000000078 -0.000000739 -0.000000512 41 1 -0.000000151 0.000002172 0.000000119 42 1 0.000000094 -0.000001593 0.000001760 43 1 0.000000127 -0.000002266 -0.000001030 44 1 -0.000000090 0.000000847 0.000003314 45 1 0.000000119 -0.000001519 -0.000001002 46 1 -0.000000081 0.000000915 -0.000000045 47 1 0.000000045 -0.000000831 -0.000000591 48 1 -0.000000122 0.000001616 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000082 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= -2.68D-11 DEPred=-5.62D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.66620480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.506330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716877 2.594891 2 9 0 -3.549012 -0.961864 1.776665 3 9 0 -6.994113 -0.947344 -1.385859 4 8 0 -0.814748 0.224923 -1.275981 5 7 0 -2.101895 2.015403 0.698684 6 7 0 1.550926 -1.060924 0.252289 7 7 0 -1.836198 2.723536 -0.423187 8 7 0 -3.642093 3.569127 0.631604 9 7 0 8.616242 1.014778 -1.665536 10 6 0 -1.510492 -0.227561 -0.142389 11 6 0 -0.881039 -1.589889 0.279216 12 6 0 -1.350821 0.812435 0.994241 13 6 0 -2.997671 -0.432031 -0.467445 14 6 0 -0.814501 -2.562930 -0.902292 15 6 0 0.484311 -1.420841 0.894330 16 6 0 -3.942819 -0.785169 0.493557 17 6 0 -3.470373 -0.263543 -1.768788 18 6 0 2.651574 -0.990978 1.079622 19 6 0 -5.287141 -0.963889 0.218989 20 6 0 -4.810639 -0.433415 -2.097500 21 6 0 -3.185539 2.525983 1.302946 22 6 0 2.407047 -1.309686 2.386692 23 6 0 -5.697943 -0.780519 -1.092141 24 6 0 3.945295 -0.575428 0.504096 25 6 0 -2.786460 3.642792 -0.416295 26 6 0 5.143788 -0.717359 1.213522 27 6 0 3.978002 -0.023383 -0.781863 28 6 0 6.346645 -0.308185 0.660821 29 6 0 5.176104 0.387208 -1.344900 30 6 0 6.366439 0.247986 -0.623223 31 6 0 7.610786 0.671992 -1.200500 32 1 0 -1.537713 -2.008207 1.047572 33 1 0 -0.294323 1.072314 1.085247 34 1 0 -1.710206 0.424353 1.946358 35 1 0 -0.148928 -2.172590 -1.672749 36 1 0 -1.807670 -2.710416 -1.333201 37 1 0 -0.435153 -3.531229 -0.567380 38 1 0 -0.997091 1.175208 -1.371444 39 1 0 -2.754328 0.001172 -2.537045 40 1 0 -5.985200 -1.234242 1.000772 41 1 0 -5.166149 -0.300266 -3.111874 42 1 0 -3.593484 2.113620 2.214421 43 1 0 3.090654 -1.315299 3.222507 44 1 0 -2.856911 4.391234 -1.192066 45 1 0 5.146230 -1.162917 2.202322 46 1 0 3.049897 0.079708 -1.331659 47 1 0 7.271341 -0.422541 1.214928 48 1 0 5.194715 0.816564 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743272 4.676590 0.000000 4 O 4.605404 4.266534 6.290536 0.000000 5 N 5.066725 3.481423 6.087444 2.960045 0.000000 6 N 2.560455 5.323805 8.701387 3.096034 4.796474 7 N 5.960383 4.621175 6.403607 2.830845 1.353013 8 N 7.148890 4.674367 5.975341 4.776657 2.188781 9 N 9.351761 12.796454 15.735670 9.472021 11.021309 10 C 3.851077 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123275 6.368282 2.390936 3.829435 12 C 3.658202 2.931274 6.372475 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924388 4.149429 6.405588 2.812787 5.018131 15 C 1.746808 4.154139 7.832643 3.017672 4.305173 16 C 5.227563 1.353762 3.587325 3.733146 3.357719 17 C 6.243755 3.614426 3.609843 2.744777 3.626947 18 C 2.535818 6.239710 9.955892 4.363791 5.637279 19 C 6.533470 2.333978 2.342982 4.863179 4.387719 20 C 7.389968 4.108542 2.353320 4.132245 4.599201 21 C 5.931039 3.538587 5.813682 4.191228 1.341681 22 C 1.716823 5.997312 10.136333 5.113723 5.851167 23 C 7.488395 3.588989 1.339461 4.989019 4.894466 24 C 3.983695 7.611399 11.107696 5.144633 6.581701 25 C 7.093364 5.156880 6.301884 4.038383 2.088110 26 C 4.710919 8.714452 12.415245 6.526076 7.760990 27 C 4.967477 8.005170 11.027503 4.824548 6.581324 28 C 6.084588 9.979801 13.511967 7.437806 8.762324 29 C 6.286458 9.364390 12.243238 5.993445 7.732821 30 C 6.762838 10.273235 13.435579 7.210830 8.751222 31 C 8.194579 11.665080 14.695567 8.437725 9.987384 32 H 2.779034 2.381540 6.067892 3.302794 4.077924 33 H 3.339752 3.899863 7.421089 2.562091 2.075130 34 H 3.327038 2.309026 6.395693 3.350386 2.059502 35 H 4.385494 4.992482 6.959892 2.519685 5.193945 36 H 4.792729 3.970009 5.478174 3.099256 5.152523 37 H 3.834290 4.668222 7.096924 3.841209 5.928413 38 H 5.211160 4.581481 6.361581 0.972319 2.492379 39 H 6.448612 4.490774 4.494517 2.324289 3.866877 40 H 6.940280 2.571228 2.606956 5.834925 5.072623 41 H 8.342750 5.191402 2.596015 4.751949 5.410391 42 H 5.805422 3.106800 5.822009 4.844735 2.128836 43 H 2.454235 6.804450 11.093915 6.153117 6.665270 44 H 8.042149 6.160197 6.756805 4.640649 3.128827 45 H 4.446120 8.707975 12.661337 7.039741 8.055928 46 H 4.891284 7.368320 10.096530 3.867773 5.866019 47 H 6.788082 10.848338 14.510089 8.485792 9.698847 48 H 7.106961 9.826706 12.352719 6.131578 7.994533 6 7 8 9 10 6 N 0.000000 7 N 5.123575 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609551 10.663807 12.730605 0.000000 10 C 3.197272 2.982265 4.422400 10.315722 0.000000 11 C 2.488973 4.473403 5.861999 10.038162 1.558814 12 C 3.532719 2.428374 3.602884 10.317834 1.548875 13 C 4.647931 3.362824 4.199101 11.764847 1.535959 14 C 3.030566 5.405565 6.924610 10.115407 2.552607 15 C 1.295926 4.929146 6.480433 8.866422 2.545181 16 C 5.505950 4.193958 4.366850 12.869790 2.575183 17 C 5.471199 3.661122 4.525564 12.154465 2.547077 18 C 1.378694 6.016324 7.784954 6.865582 4.404419 19 C 6.838837 5.091022 4.839903 14.169354 3.864693 20 C 6.810638 4.649405 4.983358 13.511661 3.841329 21 C 6.033564 2.199837 1.321850 12.262857 3.532249 22 C 2.313114 6.493646 7.967135 7.770314 4.786894 23 C 7.377820 5.257279 5.110503 14.437720 4.329266 24 C 2.456036 6.720766 8.646505 5.390158 5.504959 25 C 6.433108 1.322148 1.354853 11.768121 4.084452 26 C 3.735058 7.952281 9.793073 4.831895 6.808659 27 C 2.834900 6.440430 8.542240 4.834451 5.529393 28 C 4.871594 8.793482 10.714909 3.509022 7.898496 29 C 4.217821 7.448514 9.580802 3.511581 6.821623 30 C 5.066451 8.570392 10.619570 2.595381 7.905908 31 C 6.468037 9.698380 11.763387 1.159612 9.226403 32 H 3.327088 4.964033 5.975625 10.936279 2.141833 33 H 2.940998 2.716485 4.200884 9.325679 2.162367 34 H 3.963698 3.304068 3.917954 10.955816 2.197212 35 H 2.798407 5.327320 7.104896 9.326713 2.824712 36 H 4.063837 5.509699 6.830682 11.074541 2.769642 37 H 3.273954 6.411381 7.882707 10.188222 3.500171 38 H 3.758881 2.000153 4.091342 9.619168 1.934404 39 H 5.238669 3.566878 4.853736 11.448877 2.708103 40 H 7.575188 5.908121 5.357125 15.012308 4.726863 41 H 7.550848 5.240324 5.595407 13.920328 4.710303 42 H 6.355521 3.227542 2.150854 12.858418 3.921037 43 H 3.355244 7.340106 8.712076 7.736558 5.803124 44 H 7.158298 2.101010 2.148986 11.969038 4.924219 45 H 4.091361 8.411428 10.104158 5.634152 7.119305 46 H 2.461066 5.629305 7.798280 5.654204 4.722915 47 H 5.835867 9.773868 11.635150 3.488798 8.888246 48 H 4.850068 7.532942 9.720977 3.493037 7.133048 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081566 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173013 3.085688 1.393390 3.859429 4.490454 17 C 3.557831 3.644798 1.394750 3.618238 4.906227 18 C 3.671335 4.390758 5.883860 4.291002 2.217237 19 C 4.450757 4.387591 2.448620 4.880441 5.828769 20 C 4.735817 4.804305 2.438019 4.683212 6.161376 21 C 4.826919 2.529375 3.452452 6.031743 5.404830 22 C 3.915543 4.534743 6.174735 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202022 6.525056 24 C 4.936923 5.496841 7.012077 5.346377 3.584050 25 C 5.612069 3.472980 4.080614 6.529609 6.168959 26 C 6.158959 6.675949 8.318077 6.586654 4.723081 27 C 5.214414 5.678864 6.994703 5.425117 4.119270 28 C 7.350361 7.785752 9.412999 7.668716 5.971556 29 C 6.575382 6.946448 8.261457 6.692277 5.504190 30 C 7.531143 7.905118 9.390060 7.716543 6.299791 31 C 8.911609 9.227514 10.690912 9.029902 7.717183 32 H 1.093884 2.827331 2.628894 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175631 2.618882 34 H 2.743001 1.089171 2.866602 4.223855 3.054081 35 H 2.164646 4.179445 3.549315 1.090393 2.748821 36 H 2.171201 4.246902 2.712319 1.092620 3.446459 37 H 2.164334 4.705797 4.022625 1.092554 2.726858 38 H 3.222407 2.419338 2.720800 3.771886 3.750701 39 H 3.737915 3.885609 2.128408 3.606933 4.928006 40 H 5.167164 5.066202 3.424111 5.667732 6.473077 41 H 5.614694 5.714456 3.422377 5.379474 7.016628 42 H 4.981802 2.865564 3.745362 6.269510 5.555490 43 H 4.951031 5.405472 7.173814 5.815564 3.496365 44 H 6.468584 4.456012 4.879424 7.253676 7.021184 45 H 6.341026 6.897329 8.601452 6.865055 4.848799 46 H 4.564508 5.031205 6.130401 4.701220 3.713341 47 H 8.288520 8.712953 10.405915 8.628136 6.867544 48 H 7.040394 7.345921 8.495963 7.042673 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791232 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491749 4.159103 6.818415 4.215554 4.791870 22 C 6.646794 7.273685 1.367406 8.001190 8.542296 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762435 1.475678 9.245002 9.135363 25 C 4.666029 4.190039 7.299439 5.280009 4.851723 26 C 9.115337 9.127096 2.510762 10.481133 10.494480 27 C 8.058934 7.517312 2.482092 9.366383 8.896024 28 C 10.301871 10.113299 3.780893 11.660623 11.493868 29 C 9.375987 8.681285 3.761776 10.665397 10.048625 30 C 10.420911 9.916493 4.270238 11.746654 11.294462 31 C 11.767707 11.135091 5.705981 13.078516 12.502733 32 H 2.754503 3.835480 4.311138 3.979367 4.804528 33 H 4.136648 4.474072 3.596598 5.461204 5.726623 34 H 2.925429 4.168177 4.666853 4.207788 5.167324 35 H 4.583822 3.832190 4.100557 5.607215 4.993665 36 H 3.406241 2.990235 5.353787 4.191225 3.845349 37 H 4.579318 4.618843 4.323584 5.545395 5.575177 38 H 3.999827 2.888773 4.900290 5.050717 4.202140 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897332 3.398483 1.083084 42 H 3.389156 4.640260 7.065907 4.039960 5.153787 43 H 7.562932 8.310613 2.211318 8.906855 9.566119 44 H 5.551186 4.730317 8.029457 6.047680 5.283381 45 H 9.255991 9.530185 2.741045 10.622074 10.870137 46 H 7.278564 6.543915 2.668203 8.543993 7.914407 47 H 11.243187 11.149540 4.656573 12.609537 12.527830 48 H 9.700013 8.750822 4.629251 10.935665 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867597 0.000000 23 C 4.793910 8.835902 0.000000 24 C 7.817015 2.539588 9.776609 0.000000 25 C 2.088616 7.704304 5.338463 7.997314 0.000000 26 C 8.938957 3.035939 11.084368 1.399933 9.195436 27 C 7.884290 3.763272 9.710482 1.399827 7.702755 28 C 9.965308 4.416114 12.180644 2.421252 10.009196 29 C 9.027875 4.946908 10.939487 2.420815 8.652373 30 C 10.006982 5.211786 12.117220 2.794780 9.764379 31 C 11.236778 6.623738 13.388197 4.230548 10.841742 32 H 4.831090 4.224015 4.836642 5.693119 5.969595 33 H 3.243405 3.829502 6.113356 4.585538 3.882362 34 H 2.647157 4.489160 5.156185 5.921518 4.135070 35 H 6.336589 4.874082 5.750351 4.904309 6.507989 36 H 6.022265 5.793400 4.349349 6.405501 6.493227 37 H 6.910323 4.662606 5.961438 5.391952 7.551030 38 H 3.710291 5.646808 5.099107 5.568623 3.194233 39 H 4.615857 7.252677 3.371003 7.380106 4.214262 40 H 4.697734 8.506249 2.160709 9.964711 6.002123 41 H 5.603672 9.413100 2.143075 9.806598 5.336363 42 H 1.080393 6.910505 4.872180 8.184704 3.148067 43 H 7.604655 1.079786 9.805183 2.944075 8.506704 44 H 3.132450 8.545014 5.901566 8.591549 1.080254 45 H 9.156159 2.749301 11.340009 2.161333 9.637405 46 H 7.197644 4.021169 8.793297 2.144979 6.899024 47 H 10.864985 5.081477 13.177748 3.404591 10.970286 48 H 9.296413 5.885197 11.079636 3.404221 8.682634 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140804 8.074822 7.519127 8.387942 33 H 5.726468 4.789511 6.796203 6.024994 6.925615 34 H 6.986972 6.324506 8.191585 7.632498 8.477384 35 H 6.201701 4.737544 7.149407 5.917433 7.029275 36 H 7.666866 6.402978 8.731534 7.639928 8.721941 37 H 6.497235 5.641536 7.608500 6.888025 7.781210 38 H 6.926344 5.151289 7.762796 6.223341 7.459299 39 H 8.772871 6.957409 9.651412 8.028822 9.322662 40 H 11.143016 10.193595 12.371239 11.519808 12.545810 41 H 11.188289 9.440398 12.115185 10.514609 11.810781 42 H 9.238840 8.418545 10.348187 9.620548 10.522969 43 H 2.934094 4.300164 4.263565 5.301777 5.288124 44 H 9.792638 8.146972 10.498722 8.976910 10.127205 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238669 3.322206 0.000000 34 H 9.840983 2.599023 1.779351 0.000000 35 H 8.278154 3.058740 4.261113 4.720131 0.000000 36 H 10.008277 2.496808 4.737948 4.537817 1.776506 37 H 9.099728 2.478569 4.893222 4.857085 1.774729 38 H 8.624268 4.034606 2.557304 3.475648 3.466687 39 H 10.472438 4.285701 4.507767 4.622788 3.501480 40 H 13.904322 4.514571 6.141125 4.681949 6.487702 41 H 12.955644 5.777854 6.575294 6.168819 5.545194 42 H 11.801511 4.751546 3.639205 2.544055 6.733992 43 H 6.629021 5.160644 4.661185 5.263383 5.932400 44 H 11.108804 6.907179 4.771608 5.186596 7.116742 45 H 4.584772 6.835427 5.986964 7.042418 6.638849 46 H 4.601056 5.573715 4.243879 5.789884 3.927044 47 H 2.673484 8.952194 7.713020 9.050989 8.152407 48 H 2.675298 8.048722 6.475233 8.136728 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807582 0.000000 39 H 3.114180 4.662190 2.413476 0.000000 40 H 5.007822 6.207921 6.026118 4.947820 0.000000 41 H 4.500209 6.268644 4.752596 2.497634 4.296163 42 H 6.248686 7.041150 4.525517 5.267166 4.289688 43 H 6.833330 5.630711 6.634506 8.310797 9.344186 44 H 7.180130 8.307862 3.719400 4.592618 6.800053 45 H 7.953075 6.665732 7.481913 9.286308 11.196318 46 H 5.601853 5.076274 4.192829 5.928588 9.423358 47 H 9.703390 8.498859 8.809602 10.713117 13.283095 48 H 7.904874 7.330867 6.277386 7.993178 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055538 0.000000 43 H 10.456074 7.579672 0.000000 44 H 5.570316 4.163438 9.350214 0.000000 45 H 11.633143 9.333726 2.299867 10.316043 0.000000 46 H 8.415282 7.800384 4.763206 7.314310 4.292755 47 H 13.169181 11.201586 4.722873 11.469417 2.457479 48 H 10.449416 9.982954 6.317882 8.883983 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413850174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992140550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000165 -0.000001868 -0.000001237 2 9 0.000000099 -0.000001308 -0.000000365 3 9 -0.000000096 0.000000941 -0.000000246 4 8 -0.000000020 0.000000915 0.000000329 5 7 0.000000072 -0.000000440 0.000001608 6 7 -0.000000078 -0.000000124 -0.000000736 7 7 0.000000035 0.000000418 0.000002159 8 7 -0.000000113 -0.000000651 0.000002654 9 7 -0.000000155 0.000001139 0.000000377 10 6 -0.000000077 0.000000064 -0.000000022 11 6 0.000000058 -0.000000217 -0.000001026 12 6 0.000000095 -0.000000750 0.000000717 13 6 -0.000000017 0.000000320 -0.000000131 14 6 -0.000000061 0.000000651 -0.000001683 15 6 -0.000000020 -0.000000654 -0.000000960 16 6 0.000000084 -0.000000333 -0.000000383 17 6 -0.000000043 0.000001219 0.000000135 18 6 0.000000123 -0.000000731 -0.000000736 19 6 -0.000000048 -0.000000205 -0.000000342 20 6 -0.000000092 0.000001458 0.000000016 21 6 0.000000020 -0.000000914 0.000002012 22 6 0.000000158 -0.000001738 -0.000000983 23 6 -0.000000033 0.000000746 -0.000000204 24 6 0.000000073 -0.000000329 -0.000000510 25 6 0.000000069 0.000000256 0.000002794 26 6 -0.000000004 -0.000000906 -0.000000749 27 6 -0.000000068 0.000000571 -0.000000044 28 6 0.000000019 -0.000000491 -0.000000438 29 6 -0.000000143 0.000000979 0.000000033 30 6 -0.000000101 0.000000401 -0.000000007 31 6 0.000000170 0.000000946 0.000000048 32 1 0.000000077 -0.000000777 -0.000001266 33 1 0.000000052 -0.000000789 0.000000843 34 1 0.000000106 -0.000001377 0.000000437 35 1 -0.000000082 0.000001147 -0.000001455 36 1 -0.000000046 0.000000913 -0.000001753 37 1 -0.000000008 0.000000370 -0.000002417 38 1 -0.000000118 0.000000919 0.000000945 39 1 -0.000000150 0.000001775 0.000000227 40 1 0.000000046 -0.000000740 -0.000000490 41 1 -0.000000155 0.000002170 0.000000127 42 1 0.000000091 -0.000001620 0.000001736 43 1 0.000000192 -0.000002313 -0.000001030 44 1 -0.000000084 0.000000822 0.000003314 45 1 0.000000113 -0.000001612 -0.000001013 46 1 -0.000000082 0.000000947 -0.000000046 47 1 0.000000087 -0.000000885 -0.000000611 48 1 -0.000000109 0.000001683 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000098 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 2.32D-11 DEPred=-1.51D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.26388051D-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= 2.96486178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 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D102 0.02599 -0.00000 0.00000 -0.00000 -0.00000 0.02599 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.514848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716887 2.594895 2 9 0 -3.549015 -0.961865 1.776666 3 9 0 -6.994110 -0.947339 -1.385863 4 8 0 -0.814744 0.224922 -1.275973 5 7 0 -2.101894 2.015405 0.698683 6 7 0 1.550925 -1.060920 0.252295 7 7 0 -1.836186 2.723539 -0.423185 8 7 0 -3.642101 3.569118 0.631581 9 7 0 8.616236 1.014782 -1.665544 10 6 0 -1.510491 -0.227561 -0.142383 11 6 0 -0.881039 -1.589889 0.279224 12 6 0 -1.350822 0.812437 0.994246 13 6 0 -2.997669 -0.432031 -0.467442 14 6 0 -0.814503 -2.562931 -0.902282 15 6 0 0.484312 -1.420841 0.894336 16 6 0 -3.942819 -0.785168 0.493558 17 6 0 -3.470369 -0.263540 -1.768785 18 6 0 2.651575 -0.990979 1.079625 19 6 0 -5.287141 -0.963888 0.218987 20 6 0 -4.810635 -0.433411 -2.097500 21 6 0 -3.185550 2.525978 1.302929 22 6 0 2.407053 -1.309696 2.386693 23 6 0 -5.697941 -0.780516 -1.092143 24 6 0 3.945295 -0.575427 0.504097 25 6 0 -2.786454 3.642789 -0.416307 26 6 0 5.143790 -0.717369 1.213515 27 6 0 3.977997 -0.023368 -0.781857 28 6 0 6.346646 -0.308194 0.660813 29 6 0 5.176097 0.387223 -1.344896 30 6 0 6.366436 0.247990 -0.623225 31 6 0 7.610782 0.671996 -1.200506 32 1 0 -1.537713 -2.008206 1.047581 33 1 0 -0.294325 1.072314 1.085255 34 1 0 -1.710211 0.424357 1.946363 35 1 0 -0.148932 -2.172592 -1.672742 36 1 0 -1.807672 -2.710420 -1.333190 37 1 0 -0.435152 -3.531230 -0.567371 38 1 0 -0.997087 1.175207 -1.371438 39 1 0 -2.754323 0.001176 -2.537040 40 1 0 -5.985202 -1.234241 1.000769 41 1 0 -5.166143 -0.300261 -3.111875 42 1 0 -3.593505 2.113612 2.214399 43 1 0 3.090663 -1.315314 3.222505 44 1 0 -2.856899 4.391230 -1.192078 45 1 0 5.146235 -1.162939 2.202311 46 1 0 3.049890 0.079730 -1.331647 47 1 0 7.271344 -0.422558 1.214913 48 1 0 5.194705 0.816589 -2.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743279 4.676590 0.000000 4 O 4.605405 4.266534 6.290536 0.000000 5 N 5.066738 3.481428 6.087443 2.960042 0.000000 6 N 2.560455 5.323805 8.701385 3.096027 4.796470 7 N 5.960391 4.621183 6.403614 2.830844 1.353013 8 N 7.148908 4.674366 5.975319 4.776646 2.188781 9 N 9.351761 12.796456 15.735662 9.472013 11.021304 10 C 3.851082 2.894396 5.668722 1.404932 2.467396 11 C 2.836571 3.123274 6.368283 2.390936 3.829435 12 C 3.658213 2.931276 6.372474 2.405504 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855206 14 C 3.924384 4.149426 6.405587 2.812788 5.018130 15 C 1.746808 4.154141 7.832644 3.017669 4.305174 16 C 5.227572 1.353762 3.587325 3.733146 3.357721 17 C 6.243760 3.614425 3.609843 2.744777 3.626943 18 C 2.535818 6.239714 9.955892 4.363786 5.637280 19 C 6.533479 2.333978 2.342982 4.863179 4.387720 20 C 7.389973 4.108542 2.353320 4.132245 4.599197 21 C 5.931058 3.538585 5.813663 4.191219 1.341681 22 C 1.716823 5.997321 10.136338 5.113722 5.851177 23 C 7.488402 3.588989 1.339461 4.989019 4.894465 24 C 3.983694 7.611402 11.107693 5.144626 6.581699 25 C 7.093375 5.156885 6.301880 4.038375 2.088110 26 C 4.710919 8.714457 12.415244 6.526071 7.760995 27 C 4.967476 8.005169 11.027497 4.824538 6.581312 28 C 6.084588 9.979805 13.511964 7.437799 8.762327 29 C 6.286457 9.364388 12.243231 5.993436 7.732810 30 C 6.762838 10.273236 13.435573 7.210822 8.751217 31 C 8.194578 11.665081 14.695560 8.437717 9.987379 32 H 2.779035 2.381539 6.067896 3.302794 4.077925 33 H 3.339760 3.899864 7.421089 2.562091 2.075130 34 H 3.327056 2.309027 6.395691 3.350386 2.059503 35 H 4.385492 4.992478 6.959886 2.519684 5.193942 36 H 4.792726 3.970003 5.478173 3.099260 5.152523 37 H 3.834282 4.668221 7.096926 3.841209 5.928413 38 H 5.211164 4.581482 6.361580 0.972319 2.492375 39 H 6.448616 4.490774 4.494517 2.324289 3.866870 40 H 6.940289 2.571228 2.606956 5.834925 5.072626 41 H 8.342756 5.191402 2.596015 4.751949 5.410386 42 H 5.805445 3.106791 5.821979 4.844725 2.128836 43 H 2.454235 6.804461 11.093923 6.153116 6.665284 44 H 8.042158 6.160203 6.756804 4.640642 3.128827 45 H 4.446119 8.707983 12.661338 7.039737 8.055938 46 H 4.891284 7.368316 10.096522 3.867761 5.866000 47 H 6.788082 10.848345 14.510087 8.485787 9.698853 48 H 7.106960 9.826702 12.352709 6.131567 7.994516 6 7 8 9 10 6 N 0.000000 7 N 5.123566 0.000000 8 N 6.967684 2.255851 0.000000 9 N 7.609551 10.663791 12.730602 0.000000 10 C 3.197269 2.982267 4.422392 10.315718 0.000000 11 C 2.488972 4.473404 5.861994 10.038161 1.558814 12 C 3.532718 2.428374 3.602884 10.317833 1.548875 13 C 4.647928 3.362829 4.199087 11.764842 1.535959 14 C 3.030567 5.405566 6.924599 10.115406 2.552607 15 C 1.295926 4.929144 6.480433 8.866422 2.545180 16 C 5.505949 4.193966 4.366840 12.869787 2.575183 17 C 5.471195 3.661124 4.525541 12.154456 2.547077 18 C 1.378694 6.016318 7.784959 6.865582 4.404419 19 C 6.838836 5.091030 4.839890 14.169351 3.864693 20 C 6.810635 4.649409 4.983332 13.511651 3.841328 21 C 6.033562 2.199837 1.321850 12.262859 3.532241 22 C 2.313115 6.493649 7.967151 7.770314 4.786898 23 C 7.377818 5.257286 5.110481 14.437713 4.329266 24 C 2.456036 6.720755 8.646506 5.390158 5.504957 25 C 6.433099 1.322148 1.354853 11.768108 4.084448 26 C 3.735057 7.952277 9.793084 4.831895 6.808658 27 C 2.834901 6.440409 8.542228 4.834451 5.529388 28 C 4.871593 8.793475 10.714917 3.509022 7.898495 29 C 4.217821 7.448493 9.580790 3.511581 6.821618 30 C 5.066451 8.570377 10.619568 2.595381 7.905905 31 C 6.468037 9.698364 11.763385 1.159612 9.226400 32 H 3.327088 4.964036 5.975621 10.936278 2.141834 33 H 2.940996 2.716482 4.200887 9.325680 2.162367 34 H 3.963701 3.304068 3.917955 10.955820 2.197212 35 H 2.798409 5.327318 7.104883 9.326713 2.824711 36 H 4.063838 5.509703 6.830670 11.074541 2.769644 37 H 3.273956 6.411382 7.882699 10.188221 3.500171 38 H 3.758874 2.000151 4.091331 9.619159 1.934404 39 H 5.238664 3.566878 4.853712 11.448866 2.708103 40 H 7.575187 5.908130 5.357115 15.012306 4.726863 41 H 7.550843 5.240327 5.595378 13.920316 4.710303 42 H 6.355522 3.227542 2.150854 12.858428 3.921028 43 H 3.355244 7.340111 8.712099 7.736558 5.803128 44 H 7.158287 2.101011 2.148986 11.969019 4.924216 45 H 4.091360 8.411430 10.104178 5.634152 7.119307 46 H 2.461067 5.629278 7.798258 5.654204 4.722907 47 H 5.835866 9.773864 11.635164 3.488798 8.888246 48 H 4.850069 7.532915 9.720957 3.493037 7.133041 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493818 0.000000 16 C 3.173013 3.085689 1.393390 3.859427 4.490456 17 C 3.557832 3.644797 1.394750 3.618239 4.906227 18 C 3.671335 4.390761 5.883859 4.291001 2.217238 19 C 4.450757 4.387591 2.448620 4.880439 5.828771 20 C 4.735818 4.804303 2.438019 4.683212 6.161377 21 C 4.826915 2.529374 3.452438 6.031735 5.404832 22 C 3.915544 4.534753 6.174739 4.771412 2.436475 23 C 5.073290 5.078184 2.793414 5.202021 6.525057 24 C 4.936922 5.496842 7.012075 5.346377 3.584050 25 C 5.612066 3.472980 4.080610 6.529604 6.168957 26 C 6.158958 6.675955 8.318076 6.586650 4.723080 27 C 5.214414 5.678858 6.994697 5.425121 4.119271 28 C 7.350360 7.785757 9.412997 7.668713 5.971556 29 C 6.575382 6.946443 8.261450 6.692280 5.504190 30 C 7.531142 7.905118 9.390056 7.716542 6.299791 31 C 8.911608 9.227514 10.690907 9.029902 7.717183 32 H 1.093884 2.827331 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743003 1.089171 2.866601 4.223857 3.054087 35 H 2.164646 4.179445 3.549311 1.090393 2.748821 36 H 2.171201 4.246903 2.712318 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419337 2.720800 3.771886 3.750699 39 H 3.737917 3.885607 2.128408 3.606936 4.928005 40 H 5.167165 5.066202 3.424111 5.667729 6.473079 41 H 5.614695 5.714454 3.422377 5.379475 7.016628 42 H 4.981796 2.865564 3.745342 6.269499 5.555494 43 H 4.951032 5.405484 7.173819 5.815560 3.496365 44 H 6.468581 4.456012 4.879422 7.253670 7.021181 45 H 6.341024 6.897339 8.601453 6.865047 4.848798 46 H 4.564509 5.031194 6.130393 4.701228 3.713342 47 H 8.288518 8.712960 10.405914 8.628131 6.867543 48 H 7.040394 7.345913 8.495955 7.042679 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791230 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491738 4.159082 6.818422 4.215540 4.791848 22 C 6.646801 7.273687 1.367406 8.001197 8.542299 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890909 7.762431 1.475678 9.245002 9.135358 25 C 4.666030 4.190029 7.299436 5.280010 4.851714 26 C 9.115339 9.127092 2.510762 10.481135 10.494476 27 C 8.058930 7.517304 2.482092 9.366379 8.896016 28 C 10.301872 10.113294 3.780892 11.660624 11.493862 29 C 9.375983 8.681276 3.761776 10.665392 10.048615 30 C 10.420909 9.916486 4.270238 11.746651 11.294454 31 C 11.767705 11.135083 5.705981 13.078513 12.502725 32 H 2.754505 3.835484 4.311138 3.979370 4.804532 33 H 4.136648 4.474071 3.596600 5.461204 5.726622 34 H 2.925428 4.168175 4.666861 4.207787 5.167322 35 H 4.583817 3.832186 4.100557 5.607210 4.993660 36 H 3.406237 2.990238 5.353787 4.191221 3.845351 37 H 4.579317 4.618845 4.323581 5.545395 5.575179 38 H 3.999827 2.888771 4.900286 5.050717 4.202138 39 H 3.348938 1.083057 6.579390 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389137 4.640234 7.065920 4.039936 5.153757 43 H 7.562941 8.310616 2.211318 8.906864 9.566123 44 H 5.551189 4.730309 8.029452 6.047683 5.283374 45 H 9.255996 9.530183 2.741044 10.622078 10.870135 46 H 7.278558 6.543905 2.668203 8.543986 7.914398 47 H 11.243189 11.149536 4.656573 12.609539 12.527826 48 H 9.700006 8.750811 4.629251 10.935658 10.086041 21 22 23 24 25 21 C 0.000000 22 C 6.867616 0.000000 23 C 4.793890 8.835907 0.000000 24 C 7.817019 2.539588 9.776607 0.000000 25 C 2.088616 7.704312 5.338458 7.997307 0.000000 26 C 8.938971 3.035939 11.084367 1.399933 9.195437 27 C 7.884282 3.763272 9.710475 1.399827 7.702735 28 C 9.965320 4.416114 12.180641 2.421252 10.009194 29 C 9.027868 4.946908 10.939480 2.420815 8.652353 30 C 10.006984 5.211785 12.117215 2.794780 9.764367 31 C 11.236780 6.623738 13.388191 4.230548 10.841729 32 H 4.831087 4.224016 4.836646 5.693119 5.969595 33 H 3.243409 3.829510 6.113355 4.585539 3.882362 34 H 2.647157 4.489175 5.156183 5.921524 4.135070 35 H 6.336579 4.874080 5.750346 4.904309 6.507980 36 H 6.022253 5.793397 4.349348 6.405501 6.493223 37 H 6.910317 4.662599 5.961439 5.391950 7.551025 38 H 3.710282 5.646810 5.099107 5.568616 3.194224 39 H 4.615837 7.252678 3.371002 7.380099 4.214248 40 H 4.697723 8.506257 2.160709 9.964712 6.002126 41 H 5.603648 9.413102 2.143075 9.806592 5.336351 42 H 1.080393 6.910529 4.872151 8.184715 3.148067 43 H 7.604679 1.079786 9.805190 2.944074 8.506717 44 H 3.132450 8.545019 5.901565 8.591538 1.080254 45 H 9.156181 2.749301 11.340010 2.161333 9.637413 46 H 7.197627 4.021169 8.793289 2.144979 6.898996 47 H 10.865001 5.081477 13.177747 3.404590 10.970288 48 H 9.296399 5.885197 11.079627 3.404221 8.682606 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074821 7.519127 8.387942 33 H 5.726474 4.789505 6.796208 6.024990 6.925615 34 H 6.986984 6.324505 8.191594 7.632497 8.477388 35 H 6.201698 4.737550 7.149404 5.917438 7.029275 36 H 7.666862 6.402982 8.731531 7.639932 8.721942 37 H 6.497227 5.641541 7.608494 6.888029 7.781209 38 H 6.926341 5.151277 7.762792 6.223329 7.459291 39 H 8.772865 6.957400 9.651405 8.028811 9.322652 40 H 11.143019 10.193591 12.371241 11.519804 12.545809 41 H 11.188284 9.440389 12.115178 10.514598 11.810771 42 H 9.238860 8.418544 10.348206 9.620547 10.522978 43 H 2.934094 4.300163 4.263565 5.301776 5.288124 44 H 9.792634 8.146948 10.498715 8.976884 10.127188 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238669 3.322204 0.000000 34 H 9.840987 2.599025 1.779351 0.000000 35 H 8.278155 3.058740 4.261115 4.720133 0.000000 36 H 10.008277 2.496808 4.737950 4.537817 1.776506 37 H 9.099727 2.478570 4.893222 4.857088 1.774729 38 H 8.624260 4.034606 2.557304 3.475647 3.466686 39 H 10.472428 4.285705 4.507766 4.622786 3.501478 40 H 13.904321 4.514573 6.141125 4.681948 6.487697 41 H 12.955633 5.777859 6.575293 6.168816 5.545190 42 H 11.801520 4.751540 3.639211 2.544056 6.733981 43 H 6.629020 5.160645 4.661196 5.263401 5.932397 44 H 11.108786 6.907178 4.771608 5.186597 7.116733 45 H 4.584772 6.835425 5.986974 7.042434 6.638842 46 H 4.601056 5.573715 4.243868 5.789878 3.927055 47 H 2.673484 8.952193 7.713028 9.051001 8.152402 48 H 2.675298 8.048722 6.475225 8.136724 6.159152 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114187 4.662193 2.413474 0.000000 40 H 5.007816 6.207920 6.026118 4.947820 0.000000 41 H 4.500213 6.268647 4.752594 2.497633 4.296163 42 H 6.248670 7.041142 4.525508 5.267142 4.289666 43 H 6.833327 5.630703 6.634509 8.310799 9.344196 44 H 7.180127 8.307857 3.719392 4.592605 6.800058 45 H 7.953067 6.665720 7.481913 9.286304 11.196324 46 H 5.601861 5.076285 4.192812 5.928578 9.423353 47 H 9.703385 8.498851 8.809599 10.713110 13.283098 48 H 7.904880 7.330875 6.277371 7.993166 11.847289 41 42 43 44 45 41 H 0.000000 42 H 6.055507 0.000000 43 H 10.456077 7.579704 0.000000 44 H 5.570306 4.163439 9.350224 0.000000 45 H 11.633139 9.333755 2.299868 10.316047 0.000000 46 H 8.415272 7.800373 4.763204 7.314278 4.292755 47 H 13.169174 11.201610 4.722874 11.469415 2.457479 48 H 10.449403 9.982946 6.317881 8.883950 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6417215529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5995505586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3114 2876. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000064 -0.000001826 -0.000001146 2 9 0.000000096 -0.000001282 -0.000000420 3 9 -0.000000034 0.000000933 -0.000000233 4 8 -0.000000160 0.000000835 0.000000199 5 7 0.000000027 -0.000000599 0.000001659 6 7 0.000000076 -0.000000245 -0.000000742 7 7 -0.000000100 0.000000206 0.000001873 8 7 0.000000278 -0.000000350 0.000002877 9 7 -0.000000002 0.000001192 0.000000343 10 6 0.000000128 0.000000041 -0.000000052 11 6 -0.000000000 -0.000000168 -0.000000975 12 6 0.000000056 -0.000000797 0.000000727 13 6 0.000000017 0.000000323 -0.000000088 14 6 -0.000000029 0.000000582 -0.000001724 15 6 0.000000170 -0.000000641 -0.000000953 16 6 -0.000000002 -0.000000413 -0.000000196 17 6 -0.000000149 0.000001239 -0.000000013 18 6 -0.000000004 -0.000000840 -0.000000861 19 6 -0.000000008 -0.000000191 -0.000000361 20 6 -0.000000110 0.000001462 0.000000018 21 6 -0.000000017 -0.000000850 0.000002009 22 6 0.000000080 -0.000001624 -0.000000943 23 6 -0.000000056 0.000000751 -0.000000228 24 6 -0.000000016 -0.000000401 -0.000000589 25 6 -0.000000223 0.000000301 0.000002849 26 6 0.000000126 -0.000000769 -0.000000653 27 6 -0.000000032 0.000000490 -0.000000238 28 6 0.000000059 -0.000000456 -0.000000529 29 6 0.000000010 0.000000921 0.000000137 30 6 0.000000073 0.000000455 -0.000000128 31 6 -0.000000323 0.000000798 0.000000237 32 1 0.000000047 -0.000000745 -0.000001290 33 1 0.000000053 -0.000000744 0.000000846 34 1 0.000000084 -0.000001424 0.000000492 35 1 -0.000000080 0.000001177 -0.000001444 36 1 -0.000000077 0.000000927 -0.000001754 37 1 -0.000000030 0.000000389 -0.000002391 38 1 -0.000000006 0.000000980 0.000000963 39 1 -0.000000114 0.000001758 0.000000201 40 1 0.000000066 -0.000000751 -0.000000495 41 1 -0.000000152 0.000002168 0.000000129 42 1 0.000000133 -0.000001562 0.000001754 43 1 0.000000152 -0.000002251 -0.000000980 44 1 -0.000000053 0.000000784 0.000003335 45 1 0.000000124 -0.000001500 -0.000001008 46 1 -0.000000052 0.000000925 -0.000000008 47 1 0.000000040 -0.000000823 -0.000000589 48 1 -0.000000129 0.000001617 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000719 RMS 0.000000111 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= -3.91D-11 DEPred=-1.51D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.65756131D-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= 2.96486163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 0.00000 0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 -0.00000 0.00000 0.00000 0.00000 -0.74549 D7 1.36991 0.00000 0.00000 0.00000 0.00000 1.36991 D8 3.03580 0.00000 0.00000 0.00001 0.00001 3.03581 D9 0.01144 0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03238 0.00000 0.00000 0.00001 0.00001 -1.03237 D11 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-0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.100126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716869 2.594890 2 9 0 -3.549009 -0.961869 1.776664 3 9 0 -6.994114 -0.947347 -1.385856 4 8 0 -0.814750 0.224927 -1.275983 5 7 0 -2.101900 2.015404 0.698685 6 7 0 1.550928 -1.060921 0.252288 7 7 0 -1.836208 2.723537 -0.423188 8 7 0 -3.642100 3.569124 0.631609 9 7 0 8.616250 1.014764 -1.665534 10 6 0 -1.510492 -0.227559 -0.142391 11 6 0 -0.881037 -1.589886 0.279213 12 6 0 -1.350822 0.812437 0.994239 13 6 0 -2.997671 -0.432031 -0.467446 14 6 0 -0.814499 -2.562926 -0.902295 15 6 0 0.484312 -1.420836 0.894328 16 6 0 -3.942817 -0.785172 0.493556 17 6 0 -3.470375 -0.263540 -1.768788 18 6 0 2.651575 -0.990974 1.079622 19 6 0 -5.287140 -0.963893 0.218990 20 6 0 -4.810641 -0.433413 -2.097499 21 6 0 -3.185543 2.525982 1.302950 22 6 0 2.407046 -1.309679 2.386692 23 6 0 -5.697944 -0.780521 -1.092139 24 6 0 3.945297 -0.575428 0.504096 25 6 0 -2.786472 3.642791 -0.416293 26 6 0 5.143789 -0.717357 1.213524 27 6 0 3.978007 -0.023386 -0.781865 28 6 0 6.346647 -0.308188 0.660823 29 6 0 5.176110 0.387201 -1.344901 30 6 0 6.366444 0.247979 -0.623222 31 6 0 7.610793 0.671981 -1.200499 32 1 0 -1.537711 -2.008206 1.047568 33 1 0 -0.294325 1.072318 1.085245 34 1 0 -1.710205 0.424354 1.946357 35 1 0 -0.148925 -2.172586 -1.672751 36 1 0 -1.807667 -2.710412 -1.333205 37 1 0 -0.435150 -3.531226 -0.567384 38 1 0 -0.997094 1.175212 -1.371446 39 1 0 -2.754332 0.001178 -2.537044 40 1 0 -5.985198 -1.234250 1.000773 41 1 0 -5.166153 -0.300262 -3.111872 42 1 0 -3.593484 2.113618 2.214426 43 1 0 3.090652 -1.315290 3.222508 44 1 0 -2.856927 4.391233 -1.192064 45 1 0 5.146229 -1.162912 2.202326 46 1 0 3.049903 0.079704 -1.331662 47 1 0 7.271342 -0.422543 1.214931 48 1 0 5.194723 0.816555 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443016 0.000000 3 F 8.743268 4.676590 0.000000 4 O 4.605403 4.266534 6.290535 0.000000 5 N 5.066720 3.481424 6.087443 2.960047 0.000000 6 N 2.560455 5.323804 8.701388 3.096038 4.796478 7 N 5.960381 4.621175 6.403602 2.830846 1.353013 8 N 7.148885 4.674368 5.975338 4.776659 2.188781 9 N 9.351761 12.796457 15.735678 9.472030 11.021322 10 C 3.851075 2.894397 5.668722 1.404932 2.467397 11 C 2.836570 3.123273 6.368282 2.390936 3.829435 12 C 3.658197 2.931275 6.372475 2.405505 1.448654 13 C 5.009058 2.370808 4.132866 2.418774 2.855206 14 C 3.924390 4.149428 6.405589 2.812787 5.018131 15 C 1.746808 4.154136 7.832643 3.017674 4.305173 16 C 5.227559 1.353762 3.587325 3.733146 3.357719 17 C 6.243753 3.614426 3.609843 2.744776 3.626945 18 C 2.535818 6.239708 9.955892 4.363794 5.637282 19 C 6.533466 2.333978 2.342982 4.863179 4.387718 20 C 7.389966 4.108542 2.353320 4.132244 4.599199 21 C 5.931033 3.538590 5.813682 4.191230 1.341681 22 C 1.716823 5.997308 10.136331 5.113725 5.851165 23 C 7.488392 3.588989 1.339461 4.989019 4.894464 24 C 3.983695 7.611399 11.107698 5.144638 6.581707 25 C 7.093361 5.156880 6.301878 4.038384 2.088110 26 C 4.710919 8.714450 12.415247 6.526081 7.760995 27 C 4.967477 8.005172 11.027508 4.824555 6.581334 28 C 6.084588 9.979800 13.511970 7.437812 8.762332 29 C 6.286458 9.364393 12.243244 5.993453 7.732833 30 C 6.762838 10.273236 13.435584 7.210837 8.751232 31 C 8.194579 11.665082 14.695573 8.437733 9.987396 32 H 2.779034 2.381537 6.067892 3.302794 4.077924 33 H 3.339749 3.899865 7.421089 2.562091 2.075130 34 H 3.327032 2.309028 6.395694 3.350386 2.059503 35 H 4.385495 4.992482 6.959895 2.519686 5.193946 36 H 4.792730 3.970008 5.478175 3.099254 5.152522 37 H 3.834293 4.668219 7.096924 3.841210 5.928413 38 H 5.211159 4.581482 6.361581 0.972319 2.492380 39 H 6.448611 4.490774 4.494517 2.324288 3.866874 40 H 6.940274 2.571228 2.606956 5.834925 5.072623 41 H 8.342749 5.191403 2.596015 4.751948 5.410388 42 H 5.805414 3.106805 5.822012 4.844737 2.128836 43 H 2.454235 6.804445 11.093913 6.153118 6.665268 44 H 8.042146 6.160196 6.756797 4.640650 3.128827 45 H 4.446119 8.707972 12.661337 7.039745 8.055930 46 H 4.891285 7.368324 10.096536 3.867781 5.866030 47 H 6.788082 10.848337 14.510092 8.485798 9.698854 48 H 7.106961 9.826710 12.352727 6.131587 7.994547 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967694 2.255851 0.000000 9 N 7.609552 10.663827 12.730624 0.000000 10 C 3.197274 2.982265 4.422401 10.315728 0.000000 11 C 2.488973 4.473403 5.861999 10.038163 1.558814 12 C 3.532722 2.428374 3.602885 10.317842 1.548875 13 C 4.647932 3.362821 4.199101 11.764854 1.535959 14 C 3.030565 5.405565 6.924611 10.115405 2.552607 15 C 1.295926 4.929148 6.480433 8.866423 2.545181 16 C 5.505950 4.193956 4.366850 12.869795 2.575183 17 C 5.471202 3.661116 4.525562 12.154473 2.547077 18 C 1.378694 6.016330 7.784957 6.865582 4.404421 19 C 6.838838 5.091018 4.839902 14.169360 3.864693 20 C 6.810641 4.649398 4.983354 13.511670 3.841329 21 C 6.033567 2.199837 1.321850 12.262871 3.532250 22 C 2.313115 6.493648 7.967133 7.770314 4.786894 23 C 7.377822 5.257274 5.110500 14.437728 4.329266 24 C 2.456036 6.720776 8.646512 5.390158 5.504961 25 C 6.433113 1.322148 1.354853 11.768143 4.084452 26 C 3.735058 7.952291 9.793079 4.831894 6.808661 27 C 2.834901 6.440445 8.542252 4.834452 5.529398 28 C 4.871594 8.793495 10.714919 3.509022 7.898500 29 C 4.217821 7.448531 9.580817 3.511582 6.821628 30 C 5.066451 8.570408 10.619584 2.595380 7.905913 31 C 6.468037 9.698398 11.763404 1.159612 9.226408 32 H 3.327088 4.964033 5.975625 10.936279 2.141833 33 H 2.941001 2.716486 4.200884 9.325687 2.162367 34 H 3.963698 3.304068 3.917954 10.955821 2.197212 35 H 2.798406 5.327322 7.104899 9.326711 2.824713 36 H 4.063837 5.509696 6.830682 11.074539 2.769641 37 H 3.273954 6.411381 7.882708 10.188218 3.500171 38 H 3.758886 2.000154 4.091345 9.619180 1.934404 39 H 5.238673 3.566873 4.853734 11.448887 2.708103 40 H 7.575188 5.908118 5.357125 15.012313 4.726863 41 H 7.550851 5.240317 5.595403 13.920338 4.710303 42 H 6.355523 3.227543 2.150854 12.858428 3.921039 43 H 3.355244 7.340107 8.712073 7.736558 5.803123 44 H 7.158304 2.101010 2.148986 11.969064 4.924219 45 H 4.091361 8.411435 10.104160 5.634151 7.119306 46 H 2.461066 5.629321 7.798294 5.654204 4.722921 47 H 5.835867 9.773880 11.635158 3.488797 8.888249 48 H 4.850069 7.532962 9.720996 3.493038 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859429 4.490453 17 C 3.557832 3.644797 1.394750 3.618240 4.906228 18 C 3.671335 4.390759 5.883861 4.291001 2.217237 19 C 4.450756 4.387591 2.448620 4.880441 5.828768 20 C 4.735818 4.804304 2.438019 4.683214 6.161377 21 C 4.826920 2.529375 3.452453 6.031745 5.404830 22 C 3.915543 4.534741 6.174734 4.771416 2.436475 23 C 5.073290 5.078185 2.793414 5.202024 6.525056 24 C 4.936923 5.496844 7.012080 5.346377 3.584050 25 C 5.612069 3.472980 4.080612 6.529609 6.168961 26 C 6.158959 6.675952 8.318079 6.586653 4.723080 27 C 5.214415 5.678870 6.994707 5.425115 4.119271 28 C 7.350361 7.785757 9.413002 7.668715 5.971556 29 C 6.575382 6.946456 8.261462 6.692275 5.504190 30 C 7.531143 7.905124 9.390065 7.716541 6.299792 31 C 8.911609 9.227522 10.690917 9.029900 7.717183 32 H 1.093884 2.827331 2.628893 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175631 2.618883 34 H 2.743000 1.089171 2.866602 4.223855 3.054079 35 H 2.164646 4.179445 3.549317 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726859 38 H 3.222407 2.419338 2.720800 3.771885 3.750702 39 H 3.737917 3.885607 2.128408 3.606936 4.928008 40 H 5.167163 5.066202 3.424111 5.667731 6.473076 41 H 5.614695 5.714455 3.422377 5.379477 7.016629 42 H 4.981803 2.865565 3.745365 6.269512 5.555489 43 H 4.951031 5.405469 7.173812 5.815565 3.496365 44 H 6.468584 4.456012 4.879421 7.253675 7.021186 45 H 6.341026 6.897330 8.601452 6.865055 4.848799 46 H 4.564509 5.031212 6.130407 4.701218 3.713342 47 H 8.288520 8.712956 10.405918 8.628135 6.867543 48 H 7.040395 7.345930 8.495970 7.042671 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791234 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755072 1.390404 8.129553 2.423753 0.000000 21 C 3.491750 4.159102 6.818416 4.215555 4.791869 22 C 6.646792 7.273685 1.367406 8.001187 8.542296 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890910 7.762439 1.475678 9.245003 9.135367 25 C 4.666027 4.190034 7.299445 5.280006 4.851716 26 C 9.115337 9.127099 2.510762 10.481133 10.494483 27 C 8.058938 7.517319 2.482092 9.366387 8.896030 28 C 10.301872 10.113304 3.780893 11.660625 11.493873 29 C 9.375992 8.681292 3.761776 10.665402 10.048632 30 C 10.420915 9.916500 4.270238 11.746658 11.294468 31 C 11.767711 11.135099 5.705981 13.078521 12.502741 32 H 2.754502 3.835481 4.311137 3.979365 4.804528 33 H 4.136649 4.474071 3.596600 5.461205 5.726622 34 H 2.925430 4.168177 4.666852 4.207789 5.167324 35 H 4.583823 3.832194 4.100556 5.607217 4.993669 36 H 3.406241 2.990236 5.353787 4.191226 3.845351 37 H 4.579316 4.618845 4.323584 5.545393 5.575178 38 H 3.999828 2.888772 4.900294 5.050717 4.202138 39 H 3.348938 1.083057 6.579397 3.865515 2.147202 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838073 2.163536 8.897335 3.398483 1.083084 42 H 3.389160 4.640262 7.065907 4.039964 5.153789 43 H 7.562929 8.310613 2.211319 8.906851 9.566118 44 H 5.551183 4.730310 8.029464 6.047676 5.283372 45 H 9.255990 9.530188 2.741045 10.622072 10.870139 46 H 7.278569 6.543922 2.668203 8.543998 7.914414 47 H 11.243187 11.149545 4.656573 12.609538 12.527835 48 H 9.700019 8.750831 4.629251 10.935671 10.086061 21 22 23 24 25 21 C 0.000000 22 C 6.867594 0.000000 23 C 4.793910 8.835901 0.000000 24 C 7.817020 2.539588 9.776612 0.000000 25 C 2.088615 7.704305 5.338457 7.997325 0.000000 26 C 8.938961 3.035939 11.084369 1.399933 9.195446 27 C 7.884300 3.763272 9.710487 1.399827 7.702770 28 C 9.965315 4.416114 12.180647 2.421252 10.009210 29 C 9.027887 4.946909 10.939493 2.420815 8.652392 30 C 10.006992 5.211786 12.117225 2.794780 9.764396 31 C 11.236790 6.623738 13.388203 4.230548 10.841762 32 H 4.831090 4.224015 4.836641 5.693118 5.969595 33 H 3.243405 3.829502 6.113355 4.585542 3.882363 34 H 2.647157 4.489156 5.156185 5.921519 4.135070 35 H 6.336591 4.874082 5.750354 4.904308 6.507991 36 H 6.022265 5.793401 4.349351 6.405500 6.493225 37 H 6.910324 4.662608 5.961438 5.391951 7.551030 38 H 3.710294 5.646809 5.099107 5.568629 3.194235 39 H 4.615857 7.252679 3.371003 7.380111 4.214257 40 H 4.697735 8.506246 2.160709 9.964711 6.002120 41 H 5.603670 9.413101 2.143075 9.806603 5.336356 42 H 1.080393 6.910500 4.872183 8.184707 3.148066 43 H 7.604650 1.079786 9.805181 2.944075 8.506705 44 H 3.132449 8.545016 5.901559 8.591561 1.080254 45 H 9.156159 2.749301 11.340009 2.161333 9.637411 46 H 7.197655 4.021170 8.793303 2.144979 6.899040 47 H 10.864990 5.081477 13.177751 3.404591 10.970299 48 H 9.296427 5.885198 11.079644 3.404221 8.682656 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726472 4.789518 6.796208 6.025002 6.925622 34 H 6.986972 6.324509 8.191586 7.632502 8.477387 35 H 6.201701 4.737542 7.149406 5.917431 7.029273 36 H 7.666866 6.402976 8.731533 7.639926 8.721940 37 H 6.497234 5.641533 7.608498 6.888021 7.781207 38 H 6.926350 5.151298 7.762804 6.223352 7.459309 39 H 8.772876 6.957416 9.651419 8.028830 9.322670 40 H 11.143015 10.193598 12.371239 11.519812 12.545812 41 H 11.188293 9.440405 12.115191 10.514617 11.810788 42 H 9.238840 8.418553 10.348190 9.620557 10.522976 43 H 2.934094 4.300165 4.263565 5.301777 5.288124 44 H 9.792650 8.146990 10.498739 8.976932 10.127225 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238676 3.322207 0.000000 34 H 9.840987 2.599023 1.779351 0.000000 35 H 8.278152 3.058740 4.261113 4.720131 0.000000 36 H 10.008275 2.496809 4.737948 4.537817 1.776506 37 H 9.099724 2.478568 4.893223 4.857084 1.774729 38 H 8.624279 4.034606 2.557303 3.475648 3.466688 39 H 10.472447 4.285702 4.507766 4.622788 3.501485 40 H 13.904326 4.514569 6.141126 4.681950 6.487703 41 H 12.955653 5.777855 6.575292 6.168819 5.545200 42 H 11.801519 4.751547 3.639204 2.544055 6.733995 43 H 6.629020 5.160643 4.661184 5.263378 5.932401 44 H 11.108828 6.907177 4.771609 5.186597 7.116744 45 H 4.584772 6.835425 5.986966 7.042416 6.638849 46 H 4.601056 5.573716 4.243887 5.789889 3.927041 47 H 2.673484 8.952193 7.713025 9.050990 8.152406 48 H 2.675298 8.048723 6.475242 8.136735 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969454 4.807582 0.000000 39 H 3.114181 4.662192 2.413474 0.000000 40 H 5.007822 6.207918 6.026118 4.947821 0.000000 41 H 4.500212 6.268646 4.752595 2.497634 4.296163 42 H 6.248688 7.041151 4.525519 5.267168 4.289693 43 H 6.833331 5.630714 6.634507 8.310798 9.344182 44 H 7.180127 8.307862 3.719401 4.592611 6.800049 45 H 7.953075 6.665733 7.481918 9.286312 11.196316 46 H 5.601851 5.076271 4.192840 5.928596 9.423363 47 H 9.703389 8.498858 8.809609 10.713123 13.283094 48 H 7.904872 7.330863 6.277398 7.993188 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055539 0.000000 43 H 10.456074 7.579665 0.000000 44 H 5.570306 4.163438 9.350216 0.000000 45 H 11.633146 9.333723 2.299867 10.316051 0.000000 46 H 8.415289 7.800394 4.763206 7.314329 4.292756 47 H 13.169186 11.201588 4.722873 11.469433 2.457479 48 H 10.449425 9.982966 6.317882 8.884009 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411892790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990183178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2444 880. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000239 -0.000001886 -0.000001202 2 9 0.000000092 -0.000001287 -0.000000410 3 9 -0.000000098 0.000000957 -0.000000264 4 8 0.000000075 0.000000957 0.000000414 5 7 -0.000000032 -0.000000433 0.000001442 6 7 -0.000000070 -0.000000140 -0.000000776 7 7 0.000000019 0.000000332 0.000002353 8 7 -0.000000267 -0.000000596 0.000002711 9 7 -0.000000211 0.000001180 0.000000322 10 6 -0.000000173 0.000000138 -0.000000027 11 6 0.000000044 -0.000000257 -0.000001041 12 6 0.000000050 -0.000000629 0.000000679 13 6 -0.000000094 0.000000291 -0.000000027 14 6 -0.000000046 0.000000681 -0.000001659 15 6 -0.000000088 -0.000000633 -0.000001005 16 6 0.000000093 -0.000000309 -0.000000477 17 6 -0.000000034 0.000001214 0.000000157 18 6 0.000000161 -0.000000676 -0.000000636 19 6 0.000000024 -0.000000186 -0.000000312 20 6 -0.000000067 0.000001436 -0.000000006 21 6 0.000000171 -0.000001077 0.000002063 22 6 0.000000171 -0.000001791 -0.000001041 23 6 -0.000000072 0.000000705 -0.000000143 24 6 0.000000075 -0.000000320 -0.000000480 25 6 0.000000292 0.000000241 0.000002676 26 6 -0.000000040 -0.000000989 -0.000000765 27 6 -0.000000049 0.000000615 -0.000000005 28 6 0.000000018 -0.000000486 -0.000000402 29 6 -0.000000182 0.000000991 0.000000002 30 6 -0.000000173 0.000000425 -0.000000020 31 6 0.000000315 0.000000916 0.000000083 32 1 0.000000063 -0.000000782 -0.000001242 33 1 0.000000047 -0.000000831 0.000000851 34 1 0.000000103 -0.000001370 0.000000406 35 1 -0.000000080 0.000001152 -0.000001478 36 1 -0.000000041 0.000000910 -0.000001749 37 1 0.000000004 0.000000374 -0.000002415 38 1 -0.000000140 0.000000903 0.000000935 39 1 -0.000000164 0.000001780 0.000000223 40 1 0.000000045 -0.000000730 -0.000000503 41 1 -0.000000165 0.000002168 0.000000111 42 1 0.000000077 -0.000001634 0.000001732 43 1 0.000000181 -0.000002324 -0.000001063 44 1 -0.000000084 0.000000883 0.000003296 45 1 0.000000110 -0.000001636 -0.000001026 46 1 -0.000000089 0.000000954 -0.000000049 47 1 0.000000095 -0.000000902 -0.000000620 48 1 -0.000000105 0.000001702 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000139 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= 1.36D-12 DEPred=-2.10D-11 R=-6.50D-02 Trust test=-6.50D-02 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.85192181D-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= 2.96486177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -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 0.000116 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.780338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752265 -1.716895 2.594899 2 9 0 -3.549022 -0.961864 1.776666 3 9 0 -6.994107 -0.947344 -1.385875 4 8 0 -0.814740 0.224918 -1.275966 5 7 0 -2.101889 2.015405 0.698682 6 7 0 1.550922 -1.060922 0.252299 7 7 0 -1.836170 2.723539 -0.423183 8 7 0 -3.642084 3.569130 0.631574 9 7 0 8.616223 1.014798 -1.665553 10 6 0 -1.510492 -0.227564 -0.142378 11 6 0 -0.881042 -1.589892 0.279231 12 6 0 -1.350825 0.812434 0.994250 13 6 0 -2.997669 -0.432032 -0.467441 14 6 0 -0.814507 -2.562937 -0.902273 15 6 0 0.484310 -1.420844 0.894342 16 6 0 -3.942822 -0.785168 0.493556 17 6 0 -3.470364 -0.263544 -1.768786 18 6 0 2.651573 -0.990982 1.079627 19 6 0 -5.287143 -0.963888 0.218981 20 6 0 -4.810629 -0.433417 -2.097506 21 6 0 -3.185544 2.525986 1.302924 22 6 0 2.407054 -1.309703 2.386694 23 6 0 -5.697939 -0.780520 -1.092150 24 6 0 3.945291 -0.575426 0.504097 25 6 0 -2.786430 3.642796 -0.416309 26 6 0 5.143789 -0.717376 1.213509 27 6 0 3.977988 -0.023357 -0.781852 28 6 0 6.346643 -0.308196 0.660804 29 6 0 5.176086 0.387238 -1.344894 30 6 0 6.366427 0.247998 -0.623229 31 6 0 7.610772 0.672008 -1.200512 32 1 0 -1.537716 -2.008207 1.047590 33 1 0 -0.294326 1.072307 1.085266 34 1 0 -1.710221 0.424357 1.946365 35 1 0 -0.148939 -2.172599 -1.672735 36 1 0 -1.807677 -2.710428 -1.333177 37 1 0 -0.435154 -3.531234 -0.567360 38 1 0 -0.997080 1.175203 -1.371432 39 1 0 -2.754317 0.001171 -2.537040 40 1 0 -5.985206 -1.234241 1.000761 41 1 0 -5.166134 -0.300268 -3.111881 42 1 0 -3.593507 2.113621 2.214390 43 1 0 3.090667 -1.315323 3.222505 44 1 0 -2.856865 4.391240 -1.192079 45 1 0 5.146238 -1.162954 2.202300 46 1 0 3.049878 0.079746 -1.331638 47 1 0 7.271344 -0.422566 1.214900 48 1 0 5.194690 0.816612 -2.340187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443045 0.000000 3 F 8.743286 4.676590 0.000000 4 O 4.605404 4.266534 6.290537 0.000000 5 N 5.066744 3.481432 6.087451 2.960040 0.000000 6 N 2.560455 5.323808 8.701381 3.096019 4.796465 7 N 5.960392 4.621190 6.403630 2.830842 1.353013 8 N 7.148916 4.674377 5.975341 4.776645 2.188781 9 N 9.351761 12.796454 15.735648 9.471998 11.021287 10 C 3.851086 2.894397 5.668722 1.404931 2.467396 11 C 2.836572 3.123275 6.368282 2.390935 3.829435 12 C 3.658219 2.931276 6.372476 2.405503 1.448654 13 C 5.009072 2.370808 4.132867 2.418775 2.855208 14 C 3.924382 4.149424 6.405581 2.812789 5.018130 15 C 1.746809 4.154145 7.832644 3.017665 4.305174 16 C 5.227581 1.353762 3.587325 3.733146 3.357726 17 C 6.243763 3.614425 3.609843 2.744778 3.626946 18 C 2.535818 6.239719 9.955891 4.363778 5.637277 19 C 6.533487 2.333978 2.342982 4.863180 4.387726 20 C 7.389977 4.108542 2.353320 4.132246 4.599202 21 C 5.931069 3.538593 5.813674 4.191217 1.341681 22 C 1.716823 5.997330 10.136341 5.113717 5.851180 23 C 7.488409 3.588989 1.339461 4.989020 4.894471 24 C 3.983694 7.611405 11.107689 5.144616 6.581691 25 C 7.093379 5.156896 6.301904 4.038374 2.088110 26 C 4.710920 8.714464 12.415241 6.526061 7.760992 27 C 4.967475 8.005166 11.027487 4.824524 6.581295 28 C 6.084589 9.979810 13.511958 7.437788 8.762320 29 C 6.286456 9.364386 12.243218 5.993421 7.732791 30 C 6.762838 10.273237 13.435563 7.210809 8.751204 31 C 8.194579 11.665081 14.695549 8.437703 9.987364 32 H 2.779036 2.381541 6.067898 3.302795 4.077926 33 H 3.339760 3.899863 7.421091 2.562092 2.075130 34 H 3.327070 2.309024 6.395689 3.350385 2.059503 35 H 4.385491 4.992475 6.959876 2.519683 5.193940 36 H 4.792723 3.969998 5.478165 3.099266 5.152525 37 H 3.834276 4.668222 7.096923 3.841209 5.928412 38 H 5.211163 4.581483 6.361584 0.972319 2.492372 39 H 6.448617 4.490774 4.494517 2.324290 3.866872 40 H 6.940299 2.571228 2.606957 5.834925 5.072632 41 H 8.342758 5.191402 2.596015 4.751950 5.410391 42 H 5.805461 3.106797 5.821984 4.844723 2.128836 43 H 2.454235 6.804472 11.093928 6.153112 6.665288 44 H 8.042160 6.160215 6.756834 4.640641 3.128827 45 H 4.446120 8.707994 12.661338 7.039730 8.055942 46 H 4.891282 7.368310 10.096509 3.867745 5.865977 47 H 6.788083 10.848352 14.510083 8.485777 9.698850 48 H 7.106959 9.826696 12.352693 6.131551 7.994492 6 7 8 9 10 6 N 0.000000 7 N 5.123554 0.000000 8 N 6.967678 2.255851 0.000000 9 N 7.609550 10.663761 12.730573 0.000000 10 C 3.197265 2.982268 4.422394 10.315710 0.000000 11 C 2.488972 4.473404 5.861997 10.038159 1.558814 12 C 3.532716 2.428374 3.602884 10.317827 1.548875 13 C 4.647925 3.362836 4.199095 11.764832 1.535959 14 C 3.030568 5.405567 6.924603 10.115407 2.552607 15 C 1.295926 4.929139 6.480433 8.866421 2.545180 16 C 5.505948 4.193975 4.366853 12.869780 2.575183 17 C 5.471189 3.661134 4.525551 12.154440 2.547077 18 C 1.378694 6.016307 7.784953 6.865582 4.404417 19 C 6.838834 5.091043 4.839908 14.169342 3.864693 20 C 6.810629 4.649423 4.983347 13.511634 3.841328 21 C 6.033559 2.199837 1.321850 12.262841 3.532242 22 C 2.313115 6.493644 7.967153 7.770315 4.786899 23 C 7.377815 5.257300 5.110501 14.437700 4.329266 24 C 2.456036 6.720737 8.646494 5.390158 5.504952 25 C 6.433088 1.322148 1.354853 11.768071 4.084451 26 C 3.735056 7.952263 9.793076 4.831896 6.808656 27 C 2.834901 6.440382 8.542203 4.834451 5.529379 28 C 4.871593 8.793456 10.714904 3.509023 7.898491 29 C 4.217820 7.448462 9.580761 3.511580 6.821609 30 C 5.066450 8.570351 10.619545 2.595381 7.905898 31 C 6.468036 9.698336 11.763359 1.159612 9.226393 32 H 3.327088 4.964038 5.975627 10.936278 2.141835 33 H 2.940993 2.716481 4.200886 9.325674 2.162367 34 H 3.963706 3.304067 3.917955 10.955821 2.197212 35 H 2.798411 5.327316 7.104882 9.326715 2.824709 36 H 4.063839 5.509709 6.830676 11.074542 2.769646 37 H 3.273955 6.411382 7.882703 10.188222 3.500171 38 H 3.758866 2.000148 4.091328 9.619139 1.934404 39 H 5.238657 3.566885 4.853718 11.448847 2.708103 40 H 7.575187 5.908142 5.357135 15.012300 4.726864 41 H 7.550837 5.240340 5.595393 13.920295 4.710303 42 H 6.355523 3.227542 2.150854 12.858417 3.921028 43 H 3.355243 7.340107 8.712102 7.736559 5.803130 44 H 7.158274 2.101011 2.148987 11.968972 4.924220 45 H 4.091359 8.411422 10.104178 5.634154 7.119307 46 H 2.461067 5.629245 7.798228 5.654203 4.722897 47 H 5.835866 9.773848 11.635154 3.488800 8.888243 48 H 4.850068 7.532879 9.720920 3.493035 7.133031 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493818 0.000000 16 C 3.173013 3.085689 1.393390 3.859424 4.490458 17 C 3.557831 3.644797 1.394750 3.618236 4.906225 18 C 3.671335 4.390762 5.883858 4.291000 2.217238 19 C 4.450757 4.387592 2.448620 4.880434 5.828773 20 C 4.735817 4.804304 2.438019 4.683207 6.161375 21 C 4.826917 2.529374 3.452442 6.031736 5.404835 22 C 3.915544 4.534757 6.174741 4.771411 2.436476 23 C 5.073290 5.078186 2.793414 5.202016 6.525057 24 C 4.936922 5.496840 7.012071 5.346378 3.584050 25 C 5.612068 3.472980 4.080620 6.529607 6.168955 26 C 6.158957 6.675957 8.318074 6.586648 4.723080 27 C 5.214413 5.678850 6.994688 5.425125 4.119270 28 C 7.350359 7.785757 9.412993 7.668712 5.971555 29 C 6.575380 6.946434 8.261440 6.692283 5.504189 30 C 7.531141 7.905113 9.390048 7.716544 6.299791 31 C 8.911607 9.227508 10.690898 9.029903 7.717182 32 H 1.093884 2.827329 2.628899 2.152375 2.111177 33 H 2.842751 1.091791 3.461502 4.175632 2.618880 34 H 2.743004 1.089170 2.866598 4.223857 3.054093 35 H 2.164646 4.179445 3.549305 1.090393 2.748822 36 H 2.171201 4.246903 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022626 1.092554 2.726854 38 H 3.222407 2.419337 2.720801 3.771887 3.750695 39 H 3.737917 3.885607 2.128408 3.606934 4.928003 40 H 5.167164 5.066203 3.424111 5.667724 6.473082 41 H 5.614694 5.714456 3.422377 5.379469 7.016625 42 H 4.981799 2.865563 3.745343 6.269500 5.555499 43 H 4.951032 5.405489 7.173823 5.815558 3.496366 44 H 6.468584 4.456012 4.879434 7.253674 7.021177 45 H 6.341024 6.897346 8.601453 6.865043 4.848798 46 H 4.564507 5.031180 6.130382 4.701235 3.713341 47 H 8.288517 8.712962 10.405911 8.628128 6.867543 48 H 7.040393 7.345900 8.495942 7.042684 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791226 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129546 2.423753 0.000000 21 C 3.491746 4.159087 6.818421 4.215551 4.791856 22 C 6.646807 7.273687 1.367406 8.001203 8.542299 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890908 7.762423 1.475678 9.245000 9.135351 25 C 4.666044 4.190043 7.299425 5.280028 4.851733 26 C 9.115340 9.127085 2.510762 10.481136 10.494469 27 C 8.058924 7.517292 2.482091 9.366372 8.896003 28 C 10.301872 10.113285 3.780892 11.660623 11.493853 29 C 9.375975 8.681262 3.761775 10.665384 10.048600 30 C 10.420905 9.916473 4.270238 11.746646 11.294441 31 C 11.767700 11.135069 5.705981 13.078506 12.502710 32 H 2.754508 3.835486 4.311139 3.979372 4.804534 33 H 4.136648 4.474073 3.596598 5.461205 5.726624 34 H 2.925426 4.168173 4.666869 4.207785 5.167320 35 H 4.583811 3.832177 4.100558 5.607202 4.993650 36 H 3.406233 2.990238 5.353787 4.191215 3.845347 37 H 4.579318 4.618844 4.323579 5.545394 5.575177 38 H 3.999829 2.888774 4.900278 5.050719 4.202141 39 H 3.348937 1.083056 6.579384 3.865514 2.147202 40 H 2.151803 3.864851 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897324 3.398482 1.083084 42 H 3.389141 4.640235 7.065924 4.039941 5.153759 43 H 7.562948 8.310617 2.211318 8.906871 9.566124 44 H 5.551204 4.730326 8.029437 6.047706 5.283399 45 H 9.256001 9.530179 2.741044 10.622082 10.870132 46 H 7.278548 6.543891 2.668202 8.543976 7.914383 47 H 11.243190 11.149528 4.656573 12.609539 12.527817 48 H 9.699996 8.750794 4.629251 10.935646 10.086024 21 22 23 24 25 21 C 0.000000 22 C 6.867622 0.000000 23 C 4.793901 8.835910 0.000000 24 C 7.817013 2.539588 9.776602 0.000000 25 C 2.088616 7.704308 5.338480 7.997288 0.000000 26 C 8.938970 3.035940 11.084364 1.399933 9.195422 27 C 7.884265 3.763271 9.710466 1.399827 7.702705 28 C 9.965315 4.416115 12.180636 2.421252 10.009173 29 C 9.027848 4.946908 10.939468 2.420815 8.652317 30 C 10.006970 5.211785 12.117205 2.794780 9.764337 31 C 11.236764 6.623738 13.388180 4.230548 10.841696 32 H 4.831091 4.224017 4.836648 5.693119 5.969600 33 H 3.243408 3.829510 6.113357 4.585536 3.882360 34 H 2.647157 4.489188 5.156181 5.921530 4.135070 35 H 6.336577 4.874079 5.750336 4.904311 6.507979 36 H 6.022256 5.793396 4.349342 6.405501 6.493232 37 H 6.910320 4.662595 5.961437 5.391950 7.551028 38 H 3.710279 5.646805 5.099110 5.568604 3.194222 39 H 4.615839 7.252675 3.371002 7.380089 4.214258 40 H 4.697735 8.506265 2.160709 9.964712 6.002145 41 H 5.603655 9.413101 2.143075 9.806583 5.336371 42 H 1.080393 6.910541 4.872155 8.184715 3.148067 43 H 7.604687 1.079786 9.805195 2.944074 8.506713 44 H 3.132450 8.545011 5.901592 8.591514 1.080254 45 H 9.156187 2.749303 11.340011 2.161333 9.637406 46 H 7.197604 4.021167 8.793277 2.144979 6.898960 47 H 10.865000 5.081479 13.177743 3.404590 10.970270 48 H 9.296372 5.885196 11.079611 3.404221 8.682563 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140804 8.074822 7.519127 8.387942 33 H 5.726475 4.789497 6.796207 6.024982 6.925610 34 H 6.986994 6.324503 8.191603 7.632495 8.477391 35 H 6.201697 4.737556 7.149404 5.917443 7.029277 36 H 7.666860 6.402986 8.731530 7.639936 8.721943 37 H 6.497223 5.641546 7.608491 6.888033 7.781210 38 H 6.926330 5.151258 7.762778 6.223309 7.459273 39 H 8.772856 6.957385 9.651392 8.028795 9.322637 40 H 11.143023 10.193586 12.371242 11.519798 12.545805 41 H 11.188274 9.440375 12.115166 10.514581 11.810755 42 H 9.238867 8.418532 10.348208 9.620533 10.522971 43 H 2.934096 4.300162 4.263566 5.301775 5.288124 44 H 9.792614 8.146912 10.498688 8.976842 10.127150 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238665 3.322199 0.000000 34 H 9.840989 2.599023 1.779351 0.000000 35 H 8.278157 3.058740 4.261117 4.720134 0.000000 36 H 10.008279 2.496807 4.737951 4.537816 1.776506 37 H 9.099728 2.478572 4.893220 4.857088 1.774729 38 H 8.624241 4.034607 2.557306 3.475646 3.466685 39 H 10.472411 4.285707 4.507769 4.622785 3.501470 40 H 13.904316 4.514575 6.141125 4.681946 6.487690 41 H 12.955615 5.777861 6.575296 6.168814 5.545179 42 H 11.801511 4.751544 3.639210 2.544056 6.733979 43 H 6.629021 5.160646 4.661196 5.263415 5.932397 44 H 11.108744 6.907184 4.771606 5.186597 7.116732 45 H 4.584773 6.835426 5.986978 7.042449 6.638838 46 H 4.601056 5.573714 4.243855 5.789871 3.927064 47 H 2.673484 8.952194 7.713029 9.051012 8.152401 48 H 2.675298 8.048722 6.475215 8.136718 6.159159 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969466 4.807582 0.000000 39 H 3.114190 4.662192 2.413477 0.000000 40 H 5.007809 6.207919 6.026120 4.947820 0.000000 41 H 4.500210 6.268644 4.752598 2.497633 4.296163 42 H 6.248670 7.041145 4.525504 5.267141 4.289674 43 H 6.833325 5.630698 6.634505 8.310796 9.344206 44 H 7.180139 8.307861 3.719390 4.592618 6.800081 45 H 7.953063 6.665712 7.481905 9.286296 11.196332 46 H 5.601867 5.076293 4.192789 5.928562 9.423344 47 H 9.703382 8.498846 8.809587 10.713098 13.283102 48 H 7.904886 7.330882 6.277348 7.993147 11.847279 41 42 43 44 45 41 H 0.000000 42 H 6.055509 0.000000 43 H 10.456076 7.579718 0.000000 44 H 5.570333 4.163439 9.350216 0.000000 45 H 11.633132 9.333769 2.299872 10.316034 0.000000 46 H 8.415256 7.800355 4.763202 7.314238 4.292755 47 H 13.169162 11.201617 4.722876 11.469390 2.457480 48 H 10.449383 9.982926 6.317879 8.883899 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832991 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416051686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994342004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2805 2604. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2215 2149. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000008 -0.000001858 -0.000001217 2 9 0.000000077 -0.000001273 -0.000000490 3 9 -0.000000037 0.000000925 -0.000000220 4 8 -0.000000297 0.000000763 0.000000038 5 7 0.000000090 -0.000000536 0.000001886 6 7 0.000000165 -0.000000106 -0.000000703 7 7 0.000000067 0.000000327 0.000001843 8 7 0.000000256 -0.000000406 0.000002867 9 7 0.000000020 0.000001159 0.000000387 10 6 0.000000221 -0.000000028 0.000000035 11 6 -0.000000049 -0.000000102 -0.000000977 12 6 0.000000075 -0.000000824 0.000000785 13 6 0.000000103 0.000000312 -0.000000216 14 6 -0.000000029 0.000000501 -0.000001781 15 6 0.000000222 -0.000000705 -0.000000799 16 6 -0.000000066 -0.000000498 0.000000031 17 6 -0.000000140 0.000001240 -0.000000044 18 6 -0.000000105 -0.000000924 -0.000000992 19 6 0.000000053 -0.000000194 -0.000000351 20 6 -0.000000193 0.000001488 0.000000023 21 6 -0.000000110 -0.000000866 0.000001871 22 6 0.000000094 -0.000001604 -0.000000889 23 6 -0.000000012 0.000000806 -0.000000302 24 6 0.000000004 -0.000000411 -0.000000578 25 6 -0.000000390 0.000000296 0.000002890 26 6 0.000000160 -0.000000752 -0.000000637 27 6 -0.000000060 0.000000503 -0.000000315 28 6 0.000000021 -0.000000588 -0.000000391 29 6 -0.000000076 0.000000972 0.000000123 30 6 0.000000053 0.000000436 -0.000000118 31 6 -0.000000275 0.000000881 0.000000132 32 1 0.000000056 -0.000000724 -0.000001317 33 1 0.000000029 -0.000000731 0.000000823 34 1 0.000000092 -0.000001423 0.000000538 35 1 -0.000000078 0.000001186 -0.000001432 36 1 -0.000000085 0.000000933 -0.000001751 37 1 -0.000000047 0.000000393 -0.000002383 38 1 0.000000028 0.000001015 0.000000968 39 1 -0.000000067 0.000001776 0.000000189 40 1 0.000000063 -0.000000761 -0.000000489 41 1 -0.000000142 0.000002180 0.000000131 42 1 0.000000125 -0.000001530 0.000001715 43 1 0.000000155 -0.000002261 -0.000000964 44 1 -0.000000053 0.000000754 0.000003330 45 1 0.000000144 -0.000001501 -0.000001047 46 1 -0.000000018 0.000000960 0.000000019 47 1 0.000000080 -0.000000848 -0.000000589 48 1 -0.000000132 0.000001648 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000078 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= 5.64D-11 DEPred=-3.78D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.78477441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486172D-03 Quartic linear search produced a step of -0.84867. Iteration 1 RMS(Cart)= 0.00003075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 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2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A20 1.87557 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00001 -2.96768 D47 1.20919 0.00000 0.00001 0.00000 0.00001 1.20920 D48 -3.05982 -0.00000 0.00000 0.00000 0.00000 -3.05981 D49 0.07817 -0.00000 -0.00000 -0.00000 -0.00000 0.07817 D50 1.16153 -0.00000 -0.00000 0.00000 0.00000 1.16153 D51 -1.98367 -0.00000 -0.00000 0.00000 0.00000 -1.98367 D52 -0.95684 0.00000 0.00000 0.00000 0.00000 -0.95684 D53 2.18115 0.00000 -0.00000 -0.00000 -0.00000 2.18115 D54 1.11781 0.00000 0.00001 0.00003 0.00003 1.11785 D55 -0.98361 0.00000 0.00001 0.00003 0.00003 -0.98358 D56 -3.07332 0.00000 0.00001 0.00003 0.00003 -3.07328 D57 -1.06847 -0.00000 0.00000 0.00003 0.00003 -1.06844 D58 3.11329 -0.00000 0.00001 0.00003 0.00003 3.11332 D59 1.02359 -0.00000 0.00001 0.00003 0.00003 1.02362 D60 -3.12315 -0.00000 0.00001 0.00003 0.00003 -3.12312 D61 1.05861 -0.00000 0.00001 0.00003 0.00003 1.05864 D62 -1.03110 -0.00000 0.00001 0.00003 0.00003 -1.03107 D63 1.92896 -0.00000 -0.00002 -0.00001 -0.00002 1.92893 D64 -1.21812 -0.00000 -0.00001 -0.00001 -0.00002 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D101 -3.12981 -0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 0.00000 -0.00000 0.02599 D103 0.00997 -0.00000 -0.00000 -0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 -0.00000 0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 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 0.000031 0.000004 NO Predicted change in Energy=-1.432230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716858 2.594892 2 9 0 -3.549005 -0.961869 1.776667 3 9 0 -6.994115 -0.947357 -1.385847 4 8 0 -0.814754 0.224935 -1.275984 5 7 0 -2.101911 2.015406 0.698683 6 7 0 1.550931 -1.060914 0.252291 7 7 0 -1.836222 2.723540 -0.423191 8 7 0 -3.642120 3.569118 0.631603 9 7 0 8.616258 1.014741 -1.665539 10 6 0 -1.510494 -0.227553 -0.142390 11 6 0 -0.881033 -1.589879 0.279210 12 6 0 -1.350828 0.812444 0.994239 13 6 0 -2.997672 -0.432030 -0.467444 14 6 0 -0.814484 -2.562911 -0.902304 15 6 0 0.484314 -1.420827 0.894330 16 6 0 -3.942816 -0.785173 0.493560 17 6 0 -3.470378 -0.263541 -1.768785 18 6 0 2.651577 -0.990970 1.079625 19 6 0 -5.287138 -0.963898 0.218996 20 6 0 -4.810645 -0.433418 -2.097494 21 6 0 -3.185558 2.525979 1.302946 22 6 0 2.407048 -1.309674 2.386695 23 6 0 -5.697945 -0.780528 -1.092132 24 6 0 3.945301 -0.575428 0.504099 25 6 0 -2.786490 3.642789 -0.416298 26 6 0 5.143793 -0.717367 1.213524 27 6 0 3.978012 -0.023383 -0.781860 28 6 0 6.346653 -0.308204 0.660822 29 6 0 5.176116 0.387200 -1.344898 30 6 0 6.366450 0.247968 -0.623221 31 6 0 7.610801 0.671964 -1.200501 32 1 0 -1.537707 -2.008209 1.047560 33 1 0 -0.294332 1.072331 1.085244 34 1 0 -1.710208 0.424359 1.946356 35 1 0 -0.148889 -2.172575 -1.672744 36 1 0 -1.807645 -2.710379 -1.333236 37 1 0 -0.435157 -3.531218 -0.567392 38 1 0 -0.997103 1.175219 -1.371447 39 1 0 -2.754337 0.001178 -2.537043 40 1 0 -5.985194 -1.234256 1.000780 41 1 0 -5.166158 -0.300269 -3.111866 42 1 0 -3.593498 2.113615 2.214423 43 1 0 3.090653 -1.315288 3.222511 44 1 0 -2.856947 4.391230 -1.192069 45 1 0 5.146233 -1.162926 2.202325 46 1 0 3.049907 0.079715 -1.331654 47 1 0 7.271349 -0.422568 1.214927 48 1 0 5.194729 0.816557 -2.340198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443010 0.000000 3 F 8.743264 4.676590 0.000000 4 O 4.605405 4.266533 6.290536 0.000000 5 N 5.066722 3.481422 6.087437 2.960046 0.000000 6 N 2.560455 5.323803 8.701391 3.096045 4.796485 7 N 5.960383 4.621173 6.403597 2.830844 1.353013 8 N 7.148886 4.674365 5.975326 4.776657 2.188781 9 N 9.351762 12.796460 15.735686 9.472039 11.021344 10 C 3.851075 2.894396 5.668722 1.404932 2.467396 11 C 2.836572 3.123274 6.368282 2.390935 3.829436 12 C 3.658198 2.931274 6.372472 2.405505 1.448654 13 C 5.009055 2.370808 4.132866 2.418775 2.855203 14 C 3.924393 4.149436 6.405597 2.812778 5.018129 15 C 1.746808 4.154133 7.832642 3.017676 4.305176 16 C 5.227554 1.353762 3.587325 3.733146 3.357715 17 C 6.243752 3.614425 3.609843 2.744777 3.626941 18 C 2.535818 6.239706 9.955895 4.363802 5.637293 19 C 6.533460 2.333978 2.342982 4.863179 4.387713 20 C 7.389963 4.108542 2.353320 4.132245 4.599194 21 C 5.931034 3.538587 5.813672 4.191228 1.341681 22 C 1.716823 5.997304 10.136331 5.113731 5.851176 23 C 7.488387 3.588989 1.339461 4.989019 4.894459 24 C 3.983694 7.611399 11.107703 5.144648 6.581722 25 C 7.093363 5.156879 6.301871 4.038382 2.088110 26 C 4.710920 8.714450 12.415250 6.526091 7.761015 27 C 4.967476 8.005173 11.027515 4.824564 6.581347 28 C 6.084589 9.979801 13.511975 7.437823 8.762354 29 C 6.286457 9.364394 12.243253 5.993463 7.732849 30 C 6.762838 10.273238 13.435591 7.210848 8.751252 31 C 8.194579 11.665085 14.695582 8.437743 9.987418 32 H 2.779038 2.381542 6.067887 3.302794 4.077931 33 H 3.339754 3.899863 7.421087 2.562092 2.075130 34 H 3.327030 2.309025 6.395690 3.350386 2.059503 35 H 4.385482 4.992497 6.959928 2.519692 5.193953 36 H 4.792741 3.970027 5.478183 3.099223 5.152508 37 H 3.834305 4.668213 7.096911 3.841209 5.928412 38 H 5.211161 4.581481 6.361579 0.972319 2.492379 39 H 6.448611 4.490773 4.494518 2.324289 3.866871 40 H 6.940268 2.571228 2.606956 5.834925 5.072618 41 H 8.342747 5.191402 2.596015 4.751949 5.410383 42 H 5.805415 3.106801 5.822000 4.844736 2.128836 43 H 2.454235 6.804442 11.093912 6.153125 6.665280 44 H 8.042148 6.160195 6.756790 4.640648 3.128827 45 H 4.446121 8.707971 12.661338 7.039755 8.055950 46 H 4.891283 7.368324 10.096544 3.867789 5.866038 47 H 6.788083 10.848339 14.510096 8.485809 9.698878 48 H 7.106960 9.826711 12.352737 6.131595 7.994560 6 7 8 9 10 6 N 0.000000 7 N 5.123589 0.000000 8 N 6.967701 2.255850 0.000000 9 N 7.609550 10.663853 12.730653 0.000000 10 C 3.197278 2.982264 4.422398 10.315734 0.000000 11 C 2.488972 4.473403 5.861999 10.038159 1.558813 12 C 3.532727 2.428374 3.602885 10.317855 1.548875 13 C 4.647935 3.362818 4.199096 11.764861 1.535959 14 C 3.030557 5.405558 6.924607 10.115385 2.552606 15 C 1.295926 4.929150 6.480435 8.866422 2.545182 16 C 5.505951 4.193953 4.366844 12.869799 2.575182 17 C 5.471206 3.661113 4.525554 12.154482 2.547077 18 C 1.378694 6.016342 7.784970 6.865582 4.404426 19 C 6.838839 5.091015 4.839893 14.169365 3.864693 20 C 6.810645 4.649394 4.983344 13.511679 3.841329 21 C 6.033573 2.199837 1.321850 12.262895 3.532248 22 C 2.313114 6.493659 7.967145 7.770315 4.786898 23 C 7.377825 5.257269 5.110489 14.437735 4.329265 24 C 2.456036 6.720794 8.646530 5.390158 5.504968 25 C 6.433121 1.322148 1.354853 11.768173 4.084451 26 C 3.735057 7.952313 9.793103 4.831896 6.808668 27 C 2.834900 6.440461 8.542268 4.834451 5.529403 28 C 4.871593 8.793520 10.714946 3.509023 7.898507 29 C 4.217820 7.448550 9.580837 3.511581 6.821634 30 C 5.066450 8.570432 10.619610 2.595381 7.905920 31 C 6.468036 9.698423 11.763432 1.159612 9.226416 32 H 3.327087 4.964037 5.975630 10.936277 2.141835 33 H 2.941010 2.716485 4.200883 9.325703 2.162368 34 H 3.963701 3.304068 3.917955 10.955831 2.197211 35 H 2.798381 5.327327 7.104908 9.326673 2.824723 36 H 4.063825 5.509671 6.830665 11.074507 2.769628 37 H 3.273963 6.411379 7.882702 10.188218 3.500169 38 H 3.758894 2.000152 4.091342 9.619197 1.934404 39 H 5.238679 3.566870 4.853728 11.448898 2.708103 40 H 7.575188 5.908114 5.357116 15.012317 4.726863 41 H 7.550856 5.240312 5.595392 13.920349 4.710303 42 H 6.355528 3.227543 2.150854 12.858451 3.921038 43 H 3.355243 7.340120 8.712087 7.736561 5.803127 44 H 7.158312 2.101010 2.148986 11.969097 4.924217 45 H 4.091361 8.411458 10.104185 5.634153 7.119313 46 H 2.461066 5.629331 7.798303 5.654203 4.722925 47 H 5.835866 9.773908 11.635189 3.488799 8.888257 48 H 4.850068 7.532979 9.721013 3.493036 7.133059 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908652 3.081569 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173013 3.085687 1.393390 3.859436 4.490451 17 C 3.557831 3.644796 1.394750 3.618240 4.906229 18 C 3.671335 4.390767 5.883864 4.290994 2.217238 19 C 4.450757 4.387589 2.448620 4.880450 5.828767 20 C 4.735817 4.804302 2.438019 4.683217 6.161377 21 C 4.826920 2.529375 3.452449 6.031743 5.404832 22 C 3.915544 4.534749 6.174736 4.771413 2.436475 23 C 5.073290 5.078182 2.793414 5.202030 6.525055 24 C 4.936922 5.496855 7.012085 5.346365 3.584050 25 C 5.612068 3.472980 4.080608 6.529603 6.168963 26 C 6.158957 6.675965 8.318084 6.586640 4.723080 27 C 5.214413 5.678879 6.994713 5.425101 4.119270 28 C 7.350359 7.785771 9.413009 7.668700 5.971556 29 C 6.575380 6.946465 8.261469 6.692259 5.504190 30 C 7.531141 7.905137 9.390072 7.716524 6.299791 31 C 8.911606 9.227535 10.690925 9.029882 7.717183 32 H 1.093884 2.827340 2.628892 2.152374 2.111177 33 H 2.842758 1.091791 3.461501 4.175631 2.618888 34 H 2.743002 1.089171 2.866600 4.223857 3.054079 35 H 2.164646 4.179449 3.549339 1.090393 2.748807 36 H 2.171201 4.246894 2.712312 1.092620 3.446458 37 H 2.164334 4.705800 4.022616 1.092554 2.726869 38 H 3.222407 2.419338 2.720799 3.771877 3.750705 39 H 3.737915 3.885607 2.128408 3.606931 4.928009 40 H 5.167165 5.066200 3.424111 5.667742 6.473073 41 H 5.614694 5.714453 3.422377 5.379478 7.016630 42 H 4.981805 2.865565 3.745361 6.269513 5.555490 43 H 4.951032 5.405478 7.173815 5.815562 3.496365 44 H 6.468583 4.456012 4.879418 7.253668 7.021189 45 H 6.341025 6.897344 8.601457 6.865043 4.848799 46 H 4.564507 5.031216 6.130412 4.701206 3.713341 47 H 8.288518 8.712972 10.405924 8.628119 6.867543 48 H 7.040392 7.345937 8.495976 7.042655 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791239 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129558 2.423753 0.000000 21 C 3.491744 4.159096 6.818427 4.215547 4.791861 22 C 6.646791 7.273688 1.367406 8.001186 8.542298 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890912 7.762447 1.475678 9.245006 9.135373 25 C 4.666024 4.190029 7.299458 5.280001 4.851710 26 C 9.115339 9.127106 2.510762 10.481135 10.494489 27 C 8.058941 7.517327 2.482092 9.366391 8.896039 28 C 10.301876 10.113312 3.780893 11.660628 11.493880 29 C 9.375996 8.681302 3.761775 10.665407 10.048642 30 C 10.420919 9.916509 4.270238 11.746663 11.294478 31 C 11.767717 11.135109 5.705981 13.078526 12.502751 32 H 2.754501 3.835476 4.311138 3.979364 4.804523 33 H 4.136647 4.474071 3.596613 5.461203 5.726621 34 H 2.925427 4.168174 4.666857 4.207786 5.167321 35 H 4.583845 3.832222 4.100529 5.607244 4.993701 36 H 3.406252 2.990217 5.353778 4.191240 3.845341 37 H 4.579308 4.618834 4.323593 5.545382 5.575166 38 H 3.999827 2.888771 4.900305 5.050716 4.202138 39 H 3.348938 1.083057 6.579404 3.865515 2.147203 40 H 2.151803 3.864851 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897340 3.398483 1.083084 42 H 3.389154 4.640256 7.065916 4.039955 5.153780 43 H 7.562928 8.310616 2.211319 8.906850 9.566120 44 H 5.551181 4.730306 8.029478 6.047671 5.283366 45 H 9.255992 9.530193 2.741045 10.622073 10.870144 46 H 7.278572 6.543930 2.668202 8.544002 7.914423 47 H 11.243191 11.149553 4.656574 12.609541 12.527842 48 H 9.700023 8.750840 4.629251 10.935677 10.086072 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793900 8.835901 0.000000 24 C 7.817035 2.539589 9.776616 0.000000 25 C 2.088616 7.704316 5.338450 7.997344 0.000000 26 C 8.938981 3.035940 11.084373 1.399933 9.195470 27 C 7.884313 3.763272 9.710493 1.399827 7.702787 28 C 9.965338 4.416115 12.180652 2.421252 10.009238 29 C 9.027903 4.946908 10.939501 2.420815 8.652413 30 C 10.007013 5.211786 12.117232 2.794780 9.764423 31 C 11.236814 6.623739 13.388211 4.230548 10.841791 32 H 4.831097 4.224018 4.836637 5.693118 5.969599 33 H 3.243405 3.829514 6.113354 4.585557 3.882362 34 H 2.647157 4.489161 5.156182 5.921526 4.135071 35 H 6.336600 4.874059 5.750385 4.904275 6.507999 36 H 6.022255 5.793401 4.349355 6.405483 6.493201 37 H 6.910320 4.662619 5.961425 5.391957 7.551025 38 H 3.710292 5.646819 5.099106 5.568644 3.194232 39 H 4.615851 7.252683 3.371002 7.380120 4.214252 40 H 4.697727 8.506243 2.160709 9.964712 6.002115 41 H 5.603662 9.413104 2.143075 9.806611 5.336348 42 H 1.080393 6.910509 4.872173 8.184721 3.148067 43 H 7.604662 1.079786 9.805181 2.944075 8.506719 44 H 3.132450 8.545028 5.901553 8.591581 1.080254 45 H 9.156180 2.749302 11.340012 2.161333 9.637436 46 H 7.197662 4.021168 8.793310 2.144979 6.899051 47 H 10.865016 5.081479 13.177756 3.404590 10.970330 48 H 9.296441 5.885197 11.079652 3.404221 8.682674 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519126 8.387941 33 H 5.726489 4.789529 6.796226 6.025014 6.925637 34 H 6.986982 6.324514 8.191597 7.632509 8.477397 35 H 6.201666 4.737511 7.149369 5.917398 7.029237 36 H 7.666850 6.402952 8.731512 7.639899 8.721914 37 H 6.497238 5.641539 7.608500 6.888025 7.781210 38 H 6.926367 5.151312 7.762822 6.223367 7.459326 39 H 8.772886 6.957427 9.651429 8.028842 9.322681 40 H 11.143016 10.193601 12.371241 11.519816 12.545816 41 H 11.188301 9.440415 12.115200 10.514629 11.810799 42 H 9.238859 8.418564 10.348212 9.620571 10.522995 43 H 2.934096 4.300164 4.263567 5.301777 5.288126 44 H 9.792676 8.147008 10.498769 8.976955 10.127254 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238692 3.322218 0.000000 34 H 9.840998 2.599034 1.779351 0.000000 35 H 8.278116 3.058739 4.261111 4.720134 0.000000 36 H 10.008246 2.496817 4.737939 4.537819 1.776506 37 H 9.099725 2.478557 4.893231 4.857086 1.774729 38 H 8.624297 4.034608 2.557304 3.475648 3.466694 39 H 10.472458 4.285697 4.507766 4.622786 3.501510 40 H 13.904330 4.514569 6.141123 4.681947 6.487729 41 H 12.955664 5.777849 6.575292 6.168816 5.545232 42 H 11.801541 4.751555 3.639205 2.544057 6.734005 43 H 6.629023 5.160647 4.661197 5.263384 5.932377 44 H 11.108860 6.907181 4.771608 5.186597 7.116752 45 H 4.584773 6.835426 5.986985 7.042427 6.638814 46 H 4.601056 5.573715 4.243892 5.789890 3.927015 47 H 2.673485 8.952192 7.713045 9.051002 8.152368 48 H 2.675298 8.048721 6.475250 8.136739 6.159112 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969422 4.807581 0.000000 39 H 3.114148 4.662182 2.413474 0.000000 40 H 5.007842 6.207908 6.026117 4.947820 0.000000 41 H 4.500196 6.268633 4.752594 2.497634 4.296163 42 H 6.248686 7.041147 4.525518 5.267163 4.289683 43 H 6.833333 5.630724 6.634517 8.310803 9.344178 44 H 7.180099 8.307856 3.719399 4.592607 6.800045 45 H 7.953064 6.665737 7.481934 9.286320 11.196315 46 H 5.601825 5.076279 4.192851 5.928607 9.423366 47 H 9.703368 8.498859 8.809628 10.713133 13.283096 48 H 7.904841 7.330867 6.277411 7.993200 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055531 0.000000 43 H 10.456076 7.579676 0.000000 44 H 5.570299 4.163439 9.350231 0.000000 45 H 11.633151 9.333743 2.299870 10.316077 0.000000 46 H 8.415300 7.800400 4.763205 7.314340 4.292755 47 H 13.169195 11.201612 4.722876 11.469467 2.457479 48 H 10.449438 9.982978 6.317882 8.884029 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833015 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409876451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988166773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000002 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3362 3146. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 262 161. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000270 -0.000002062 -0.000001133 2 9 0.000000119 -0.000001323 -0.000000311 3 9 0.000000009 0.000000964 -0.000000250 4 8 0.000000010 0.000001004 0.000000398 5 7 0.000000156 -0.000000463 0.000001402 6 7 -0.000000091 -0.000000284 -0.000000871 7 7 0.000000031 0.000000283 0.000002271 8 7 0.000000065 -0.000000351 0.000002954 9 7 -0.000000033 0.000001237 0.000000350 10 6 -0.000000082 0.000000127 -0.000000179 11 6 0.000000048 -0.000000286 -0.000001070 12 6 0.000000022 -0.000000794 0.000000716 13 6 -0.000000080 0.000000253 0.000000025 14 6 -0.000000064 0.000000488 -0.000001685 15 6 0.000000016 -0.000000643 -0.000001012 16 6 0.000000079 -0.000000333 -0.000000555 17 6 -0.000000191 0.000001236 0.000000007 18 6 0.000000187 -0.000000784 -0.000000596 19 6 0.000000015 -0.000000205 -0.000000269 20 6 0.000000080 0.000001487 -0.000000036 21 6 -0.000000105 -0.000000868 0.000001960 22 6 -0.000000015 -0.000001563 -0.000001038 23 6 -0.000000236 0.000000684 -0.000000199 24 6 -0.000000025 -0.000000269 -0.000000497 25 6 0.000000036 0.000000112 0.000002704 26 6 0.000000113 -0.000001072 -0.000000729 27 6 -0.000000017 0.000000791 -0.000000209 28 6 0.000000088 -0.000000275 -0.000000532 29 6 -0.000000073 0.000000869 0.000000043 30 6 0.000000047 0.000000450 -0.000000010 31 6 -0.000000264 0.000000730 0.000000224 32 1 0.000000032 -0.000000466 -0.000001149 33 1 0.000000121 -0.000000933 0.000000798 34 1 0.000000073 -0.000001282 0.000000500 35 1 -0.000000193 0.000001209 -0.000001529 36 1 -0.000000037 0.000000802 -0.000001683 37 1 0.000000095 0.000000411 -0.000002425 38 1 -0.000000129 0.000000920 0.000000949 39 1 -0.000000133 0.000001795 0.000000223 40 1 0.000000042 -0.000000733 -0.000000476 41 1 -0.000000171 0.000002160 0.000000111 42 1 0.000000119 -0.000001640 0.000001726 43 1 0.000000176 -0.000002272 -0.000001016 44 1 -0.000000098 0.000000815 0.000003359 45 1 0.000000114 -0.000001560 -0.000001023 46 1 -0.000000037 0.000000855 -0.000000055 47 1 0.000000039 -0.000000838 -0.000000579 48 1 -0.000000126 0.000001618 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003359 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000093 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= -5.18D-11 DEPred=-1.43D-11 R= 3.62D+00 Trust test= 3.62D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.30857530D-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= 2.96486174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00001 0.00001 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 0.00000 0.00000 0.00000 0.00000 -2.83085 D6 -0.74549 -0.00000 0.00000 -0.00000 -0.00000 -0.74550 D7 1.36991 -0.00000 0.00000 0.00000 0.00000 1.36991 D8 3.03581 0.00000 0.00000 0.00000 0.00000 3.03581 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 0.00000 0.00000 -0.00001 -0.00001 -1.03238 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-3.12981 D102 0.02599 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00996 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000025 0.000004 NO Predicted change in Energy=-3.243882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716886 2.594896 2 9 0 -3.549017 -0.961871 1.776664 3 9 0 -6.994111 -0.947345 -1.385868 4 8 0 -0.814744 0.224918 -1.275973 5 7 0 -2.101889 2.015403 0.698682 6 7 0 1.550922 -1.060926 0.252294 7 7 0 -1.836178 2.723536 -0.423186 8 7 0 -3.642074 3.569138 0.631593 9 7 0 8.616229 1.014793 -1.665544 10 6 0 -1.510493 -0.227565 -0.142384 11 6 0 -0.881042 -1.589893 0.279223 12 6 0 -1.350823 0.812431 0.994246 13 6 0 -2.997671 -0.432033 -0.467444 14 6 0 -0.814505 -2.562937 -0.902283 15 6 0 0.484309 -1.420845 0.894336 16 6 0 -3.942821 -0.785172 0.493555 17 6 0 -3.470370 -0.263542 -1.768787 18 6 0 2.651572 -0.990980 1.079625 19 6 0 -5.287143 -0.963892 0.218984 20 6 0 -4.810635 -0.433415 -2.097503 21 6 0 -3.185534 2.525991 1.302937 22 6 0 2.407048 -1.309693 2.386693 23 6 0 -5.697942 -0.780521 -1.092147 24 6 0 3.945291 -0.575427 0.504096 25 6 0 -2.786434 3.642798 -0.416300 26 6 0 5.143786 -0.717363 1.213516 27 6 0 3.977993 -0.023372 -0.781859 28 6 0 6.346641 -0.308185 0.660813 29 6 0 5.176092 0.387222 -1.344899 30 6 0 6.366430 0.247995 -0.623226 31 6 0 7.610776 0.672004 -1.200507 32 1 0 -1.537716 -2.008210 1.047581 33 1 0 -0.294325 1.072305 1.085259 34 1 0 -1.710217 0.424352 1.946361 35 1 0 -0.148935 -2.172597 -1.672742 36 1 0 -1.807674 -2.710426 -1.333189 37 1 0 -0.435153 -3.531234 -0.567370 38 1 0 -0.997085 1.175203 -1.371438 39 1 0 -2.754324 0.001175 -2.537042 40 1 0 -5.985204 -1.234247 1.000765 41 1 0 -5.166143 -0.300264 -3.111878 42 1 0 -3.593489 2.113628 2.214408 43 1 0 3.090658 -1.315306 3.222507 44 1 0 -2.856874 4.391241 -1.192071 45 1 0 5.146232 -1.162929 2.202313 46 1 0 3.049886 0.079722 -1.331651 47 1 0 7.271339 -0.422544 1.214916 48 1 0 5.194700 0.816585 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443032 0.000000 3 F 8.743279 4.676590 0.000000 4 O 4.605402 4.266534 6.290537 0.000000 5 N 5.066732 3.481434 6.087451 2.960041 0.000000 6 N 2.560455 5.323805 8.701383 3.096025 4.796467 7 N 5.960384 4.621188 6.403624 2.830842 1.353013 8 N 7.148900 4.674386 5.975359 4.776653 2.188781 9 N 9.351761 12.796453 15.735657 9.472007 11.021290 10 C 3.851081 2.894397 5.668722 1.404931 2.467396 11 C 2.836572 3.123273 6.368282 2.390935 3.829435 12 C 3.658208 2.931277 6.372476 2.405504 1.448654 13 C 5.009066 2.370808 4.132867 2.418775 2.855209 14 C 3.924386 4.149424 6.405585 2.812788 5.018131 15 C 1.746809 4.154140 7.832643 3.017668 4.305172 16 C 5.227571 1.353762 3.587325 3.733146 3.357727 17 C 6.243760 3.614426 3.609843 2.744778 3.626946 18 C 2.535818 6.239713 9.955891 4.363782 5.637273 19 C 6.533478 2.333978 2.342982 4.863180 4.387727 20 C 7.389973 4.108542 2.353320 4.132246 4.599202 21 C 5.931052 3.538604 5.813690 4.191224 1.341681 22 C 1.716823 5.997319 10.136336 5.113717 5.851167 23 C 7.488402 3.588989 1.339461 4.989021 4.894472 24 C 3.983695 7.611401 11.107691 5.144621 6.581690 25 C 7.093368 5.156898 6.301906 4.038378 2.088110 26 C 4.710920 8.714456 12.415242 6.526065 7.760984 27 C 4.967476 8.005167 11.027493 4.824533 6.581305 28 C 6.084589 9.979804 13.511961 7.437794 8.762315 29 C 6.286457 9.364386 12.243226 5.993430 7.732801 30 C 6.762838 10.273234 13.435569 7.210816 8.751206 31 C 8.194579 11.665079 14.695556 8.437711 9.987367 32 H 2.779036 2.381538 6.067896 3.302794 4.077926 33 H 3.339749 3.899863 7.421091 2.562093 2.075130 34 H 3.327054 2.309025 6.395689 3.350385 2.059503 35 H 4.385494 4.992477 6.959884 2.519684 5.193942 36 H 4.792727 3.970001 5.478171 3.099263 5.152526 37 H 3.834284 4.668219 7.096925 3.841209 5.928413 38 H 5.211160 4.581483 6.361583 0.972319 2.492373 39 H 6.448615 4.490774 4.494517 2.324290 3.866871 40 H 6.940288 2.571228 2.606957 5.834926 5.072633 41 H 8.342755 5.191402 2.596014 4.751950 5.410391 42 H 5.805440 3.106813 5.822008 4.844730 2.128836 43 H 2.454235 6.804459 11.093921 6.153111 6.665272 44 H 8.042150 6.160216 6.756833 4.640645 3.128827 45 H 4.446120 8.707983 12.661337 7.039732 8.055927 46 H 4.891283 7.368314 10.096518 3.867757 5.865995 47 H 6.788083 10.848343 14.510085 8.485781 9.698840 48 H 7.106960 9.826700 12.352704 6.131562 7.994508 6 7 8 9 10 6 N 0.000000 7 N 5.123561 0.000000 8 N 6.967681 2.255851 0.000000 9 N 7.609551 10.663773 12.730574 0.000000 10 C 3.197268 2.982266 4.422401 10.315714 0.000000 11 C 2.488972 4.473403 5.862002 10.038160 1.558814 12 C 3.532717 2.428374 3.602885 10.317827 1.548875 13 C 4.647927 3.362832 4.199108 11.764838 1.535959 14 C 3.030566 5.405565 6.924612 10.115407 2.552608 15 C 1.295926 4.929140 6.480433 8.866422 2.545180 16 C 5.505948 4.193971 4.366866 12.869783 2.575183 17 C 5.471194 3.661128 4.525565 12.154450 2.547077 18 C 1.378694 6.016309 7.784946 6.865582 4.404417 19 C 6.838835 5.091038 4.839924 14.169347 3.864693 20 C 6.810634 4.649416 4.983365 13.511645 3.841329 21 C 6.033560 2.199837 1.321850 12.262838 3.532249 22 C 2.313114 6.493637 7.967136 7.770314 4.786895 23 C 7.377817 5.257294 5.110519 14.437709 4.329266 24 C 2.456036 6.720743 8.646489 5.390158 5.504954 25 C 6.433094 1.322148 1.354853 11.768081 4.084454 26 C 3.735057 7.952262 9.793062 4.831895 6.808655 27 C 2.834901 6.440398 8.542212 4.834451 5.529384 28 C 4.871594 8.793458 10.714892 3.509023 7.898492 29 C 4.217820 7.448480 9.580770 3.511581 6.821614 30 C 5.066451 8.570362 10.619544 2.595381 7.905901 31 C 6.468037 9.698347 11.763358 1.159612 9.226396 32 H 3.327088 4.964036 5.975632 10.936278 2.141834 33 H 2.940993 2.716484 4.200883 9.325674 2.162367 34 H 3.963703 3.304068 3.917954 10.955818 2.197212 35 H 2.798409 5.327316 7.104893 9.326714 2.824711 36 H 4.063838 5.509706 6.830689 11.074541 2.769645 37 H 3.273953 6.411381 7.882711 10.188222 3.500172 38 H 3.758873 2.000148 4.091335 9.619149 1.934404 39 H 5.238664 3.566879 4.853731 11.448860 2.708103 40 H 7.575186 5.908138 5.357150 15.012302 4.726864 41 H 7.550842 5.240333 5.595411 13.920309 4.710303 42 H 6.355521 3.227542 2.150854 12.858408 3.921036 43 H 3.355244 7.340097 8.712078 7.736559 5.803124 44 H 7.158281 2.101011 2.148986 11.968987 4.924221 45 H 4.091361 8.411415 10.104155 5.634152 7.119304 46 H 2.461067 5.629270 7.798248 5.654204 4.722905 47 H 5.835867 9.773846 11.635136 3.488799 8.888242 48 H 4.850068 7.532903 9.720939 3.493037 7.133038 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892269 3.867347 2.493818 0.000000 16 C 3.173012 3.085690 1.393390 3.859426 4.490455 17 C 3.557833 3.644797 1.394750 3.618240 4.906227 18 C 3.671335 4.390757 5.883858 4.291001 2.217238 19 C 4.450757 4.387593 2.448620 4.880438 5.828771 20 C 4.735818 4.804304 2.438019 4.683212 6.161376 21 C 4.826922 2.529375 3.452455 6.031745 5.404833 22 C 3.915543 4.534746 6.174737 4.771414 2.436475 23 C 5.073290 5.078186 2.793414 5.202020 6.525056 24 C 4.936922 5.496837 7.012073 5.346378 3.584050 25 C 5.612070 3.472980 4.080623 6.529611 6.168955 26 C 6.158958 6.675949 8.318074 6.586652 4.723080 27 C 5.214413 5.678855 6.994694 5.425120 4.119270 28 C 7.350360 7.785751 9.412994 7.668715 5.971556 29 C 6.575380 6.946439 8.261447 6.692279 5.504190 30 C 7.531142 7.905112 9.390052 7.716543 6.299791 31 C 8.911607 9.227508 10.690903 9.029902 7.717183 32 H 1.093884 2.827329 2.628897 2.152376 2.111176 33 H 2.842750 1.091791 3.461502 4.175630 2.618877 34 H 2.743003 1.089171 2.866598 4.223856 3.054088 35 H 2.164646 4.179445 3.549311 1.090393 2.748822 36 H 2.171201 4.246904 2.712320 1.092620 3.446458 37 H 2.164334 4.705797 4.022627 1.092554 2.726855 38 H 3.222407 2.419337 2.720801 3.771887 3.750697 39 H 3.737918 3.885607 2.128408 3.606938 4.928005 40 H 5.167163 5.066204 3.424111 5.667727 6.473078 41 H 5.614695 5.714456 3.422377 5.379475 7.016627 42 H 4.981805 2.865564 3.745359 6.269510 5.555495 43 H 4.951032 5.405476 7.173817 5.815562 3.496365 44 H 6.468585 4.456012 4.879435 7.253678 7.021179 45 H 6.341025 6.897333 8.601451 6.865051 4.848799 46 H 4.564506 5.031192 6.130390 4.701225 3.713341 47 H 8.288519 8.712953 10.405911 8.628133 6.867544 48 H 7.040393 7.345910 8.495951 7.042677 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791228 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390403 8.129548 2.423753 0.000000 21 C 3.491760 4.159100 6.818413 4.215566 4.791871 22 C 6.646799 7.273685 1.367406 8.001195 8.542297 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890907 7.762428 1.475678 9.245000 9.135355 25 C 4.666046 4.190046 7.299424 5.280031 4.851736 26 C 9.115337 9.127090 2.510762 10.481133 10.494473 27 C 8.058927 7.517301 2.482092 9.366376 8.896012 28 C 10.301870 10.113291 3.780893 11.660622 11.493859 29 C 9.375980 8.681271 3.761776 10.665389 10.048610 30 C 10.420906 9.916482 4.270238 11.746648 11.294450 31 C 11.767702 11.135078 5.705981 13.078510 12.502719 32 H 2.754505 3.835485 4.311138 3.979369 4.804533 33 H 4.136649 4.474073 3.596593 5.461206 5.726624 34 H 2.925426 4.168172 4.666862 4.207785 5.167319 35 H 4.583816 3.832186 4.100558 5.607208 4.993659 36 H 3.406237 2.990241 5.353787 4.191220 3.845352 37 H 4.579318 4.618847 4.323581 5.545395 5.575180 38 H 3.999829 2.888773 4.900281 5.050719 4.202140 39 H 3.348937 1.083056 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897328 3.398482 1.083084 42 H 3.389161 4.640252 7.065911 4.039964 5.153780 43 H 7.562939 8.310614 2.211318 8.906862 9.566120 44 H 5.551205 4.730327 8.029438 6.047705 5.283398 45 H 9.255995 9.530181 2.741045 10.622077 10.870134 46 H 7.278555 6.543902 2.668203 8.543983 7.914393 47 H 11.243187 11.149533 4.656573 12.609537 12.527823 48 H 9.700003 8.750806 4.629251 10.935654 10.086036 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793917 8.835905 0.000000 24 C 7.817007 2.539588 9.776605 0.000000 25 C 2.088616 7.704297 5.338483 7.997291 0.000000 26 C 8.938954 3.035940 11.084365 1.399933 9.195416 27 C 7.884271 3.763272 9.710472 1.399827 7.702720 28 C 9.965301 4.416115 12.180639 2.421252 10.009170 29 C 9.027854 4.946908 10.939476 2.420815 8.652334 30 C 10.006966 5.211786 12.117211 2.794780 9.764344 31 C 11.236761 6.623738 13.388187 4.230548 10.841704 32 H 4.831096 4.224016 4.836645 5.693119 5.969601 33 H 3.243405 3.829498 6.113358 4.585532 3.882361 34 H 2.647157 4.489173 5.156181 5.921524 4.135070 35 H 6.336587 4.874082 5.750344 4.904311 6.507985 36 H 6.022269 5.793398 4.349347 6.405501 6.493236 37 H 6.910327 4.662601 5.961440 5.391951 7.551032 38 H 3.710285 5.646803 5.099109 5.568610 3.194226 39 H 4.615850 7.252676 3.371003 7.380097 4.214261 40 H 4.697749 8.506256 2.160710 9.964710 6.002147 41 H 5.603670 9.413100 2.143075 9.806590 5.336374 42 H 1.080393 6.910517 4.872178 8.184704 3.148067 43 H 7.604662 1.079786 9.805188 2.944075 8.506698 44 H 3.132449 8.545003 5.901591 8.591520 1.080254 45 H 9.156163 2.749302 11.340010 2.161333 9.637392 46 H 7.197620 4.021168 8.793286 2.144979 6.898985 47 H 10.864980 5.081478 13.177744 3.404591 10.970263 48 H 9.296386 5.885197 11.079622 3.404221 8.682588 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140804 8.074822 7.519126 8.387942 33 H 5.726465 4.789502 6.796199 6.024986 6.925609 34 H 6.986983 6.324505 8.191593 7.632497 8.477388 35 H 6.201700 4.737549 7.149407 5.917437 7.029276 36 H 7.666864 6.402981 8.731533 7.639931 8.721942 37 H 6.497230 5.641539 7.608497 6.888027 7.781210 38 H 6.926333 5.151270 7.762783 6.223322 7.459282 39 H 8.772863 6.957396 9.651401 8.028806 9.322648 40 H 11.143018 10.193589 12.371239 11.519801 12.545806 41 H 11.188281 9.440385 12.115174 10.514593 11.810766 42 H 9.238845 8.418534 10.348189 9.620534 10.522962 43 H 2.934095 4.300163 4.263566 5.301776 5.288124 44 H 9.792611 8.146931 10.498689 8.976863 10.127162 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238663 3.322200 0.000000 34 H 9.840986 2.599023 1.779351 0.000000 35 H 8.278156 3.058740 4.261115 4.720133 0.000000 36 H 10.008278 2.496808 4.737950 4.537817 1.776506 37 H 9.099728 2.478571 4.893219 4.857087 1.774729 38 H 8.624250 4.034607 2.557308 3.475647 3.466686 39 H 10.472422 4.285706 4.507769 4.622784 3.501478 40 H 13.904318 4.514572 6.141126 4.681946 6.487695 41 H 12.955627 5.777859 6.575296 6.168814 5.545189 42 H 11.801502 4.751551 3.639205 2.544055 6.733989 43 H 6.629021 5.160645 4.661182 5.263398 5.932400 44 H 11.108757 6.907184 4.771607 5.186597 7.116738 45 H 4.584772 6.835427 5.986964 7.042433 6.638846 46 H 4.601056 5.573714 4.243868 5.789879 3.927052 47 H 2.673484 8.952194 7.713018 9.051000 8.152406 48 H 2.675298 8.048721 6.475224 8.136725 6.159150 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807582 0.000000 39 H 3.114191 4.662196 2.413475 0.000000 40 H 5.007814 6.207919 6.026120 4.947820 0.000000 41 H 4.500214 6.268648 4.752596 2.497633 4.296163 42 H 6.248686 7.041153 4.525510 5.267155 4.289696 43 H 6.833329 5.630706 6.634501 8.310796 9.344194 44 H 7.180140 8.307864 3.719394 4.592619 6.800081 45 H 7.953071 6.665724 7.481905 9.286302 11.196324 46 H 5.601858 5.076281 4.192808 5.928574 9.423350 47 H 9.703387 8.498854 8.809590 10.713106 13.283097 48 H 7.904878 7.330872 6.277364 7.993161 11.847285 41 42 43 44 45 41 H 0.000000 42 H 6.055529 0.000000 43 H 10.456074 7.579687 0.000000 44 H 5.570333 4.163439 9.350203 0.000000 45 H 11.633137 9.333739 2.299870 10.316024 0.000000 46 H 8.415267 7.800367 4.763204 7.314266 4.292755 47 H 13.169170 11.201591 4.722875 11.469386 2.457479 48 H 10.449397 9.982935 6.317881 8.883929 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832993 0.0629034 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413528549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991819168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000054 -0.000001675 -0.000001283 2 9 0.000000062 -0.000001245 -0.000000572 3 9 -0.000000098 0.000000907 -0.000000214 4 8 -0.000000225 0.000000823 0.000000043 5 7 0.000000243 -0.000000441 0.000002096 6 7 0.000000252 -0.000000073 -0.000000654 7 7 -0.000000058 0.000000291 0.000001767 8 7 0.000000031 -0.000000610 0.000002564 9 7 -0.000000039 0.000001053 0.000000364 10 6 0.000000204 -0.000000104 0.000000125 11 6 -0.000000017 -0.000000298 -0.000000975 12 6 -0.000000054 -0.000000799 0.000000761 13 6 0.000000138 0.000000377 -0.000000297 14 6 -0.000000111 0.000000573 -0.000001705 15 6 0.000000153 -0.000000701 -0.000000835 16 6 -0.000000125 -0.000000500 0.000000146 17 6 -0.000000020 0.000001220 0.000000053 18 6 -0.000000169 -0.000000795 -0.000001018 19 6 0.000000051 -0.000000208 -0.000000436 20 6 -0.000000329 0.000001430 0.000000081 21 6 0.000000036 -0.000001020 0.000001883 22 6 0.000000283 -0.000001731 -0.000000861 23 6 0.000000160 0.000000829 -0.000000256 24 6 0.000000076 -0.000000389 -0.000000533 25 6 -0.000000304 0.000000459 0.000002990 26 6 0.000000075 -0.000000699 -0.000000670 27 6 -0.000000083 0.000000435 -0.000000121 28 6 -0.000000022 -0.000000664 -0.000000349 29 6 -0.000000067 0.000000973 0.000000111 30 6 -0.000000050 0.000000430 -0.000000186 31 6 -0.000000052 0.000001009 0.000000103 32 1 0.000000050 -0.000000772 -0.000001349 33 1 0.000000003 -0.000000717 0.000000791 34 1 0.000000115 -0.000001386 0.000000498 35 1 -0.000000032 0.000001192 -0.000001420 36 1 -0.000000098 0.000000964 -0.000001782 37 1 -0.000000055 0.000000405 -0.000002402 38 1 -0.000000016 0.000001006 0.000000956 39 1 -0.000000085 0.000001804 0.000000190 40 1 0.000000081 -0.000000766 -0.000000525 41 1 -0.000000140 0.000002194 0.000000126 42 1 0.000000154 -0.000001492 0.000001805 43 1 0.000000168 -0.000002297 -0.000001013 44 1 -0.000000048 0.000000780 0.000003300 45 1 0.000000111 -0.000001545 -0.000001015 46 1 -0.000000065 0.000000979 -0.000000010 47 1 0.000000084 -0.000000857 -0.000000600 48 1 -0.000000112 0.000001653 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000000921 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 0.000000106 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= 7.28D-12 DEPred=-3.24D-11 R=-2.24D-01 Trust test=-2.24D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.23765770D-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= 2.96486186D-03 Quartic linear search produced a step of -0.61167. 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 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 -0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 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0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.738833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716863 2.594891 2 9 0 -3.549007 -0.961875 1.776664 3 9 0 -6.994114 -0.947353 -1.385853 4 8 0 -0.814752 0.224931 -1.275982 5 7 0 -2.101904 2.015405 0.698685 6 7 0 1.550929 -1.060916 0.252289 7 7 0 -1.836210 2.723539 -0.423188 8 7 0 -3.642109 3.569121 0.631603 9 7 0 8.616255 1.014748 -1.665538 10 6 0 -1.510494 -0.227556 -0.142390 11 6 0 -0.881036 -1.589883 0.279212 12 6 0 -1.350825 0.812440 0.994240 13 6 0 -2.997672 -0.432031 -0.467444 14 6 0 -0.814492 -2.562920 -0.902298 15 6 0 0.484313 -1.420831 0.894330 16 6 0 -3.942817 -0.785176 0.493558 17 6 0 -3.470377 -0.263538 -1.768785 18 6 0 2.651576 -0.990970 1.079624 19 6 0 -5.287139 -0.963900 0.218992 20 6 0 -4.810643 -0.433413 -2.097496 21 6 0 -3.185551 2.525980 1.302945 22 6 0 2.407047 -1.309674 2.386694 23 6 0 -5.697945 -0.780525 -1.092136 24 6 0 3.945299 -0.575425 0.504097 25 6 0 -2.786477 3.642790 -0.416296 26 6 0 5.143790 -0.717362 1.213523 27 6 0 3.978008 -0.023381 -0.781862 28 6 0 6.346650 -0.308196 0.660822 29 6 0 5.176112 0.387202 -1.344900 30 6 0 6.366447 0.247974 -0.623222 31 6 0 7.610797 0.671971 -1.200501 32 1 0 -1.537709 -2.008207 1.047566 33 1 0 -0.294328 1.072322 1.085246 34 1 0 -1.710208 0.424356 1.946358 35 1 0 -0.148906 -2.172584 -1.672745 36 1 0 -1.807656 -2.710396 -1.333220 37 1 0 -0.435156 -3.531224 -0.567385 38 1 0 -0.997099 1.175215 -1.371445 39 1 0 -2.754335 0.001184 -2.537042 40 1 0 -5.985196 -1.234260 1.000775 41 1 0 -5.166156 -0.300260 -3.111869 42 1 0 -3.593494 2.113615 2.214421 43 1 0 3.090653 -1.315286 3.222509 44 1 0 -2.856931 4.391231 -1.192067 45 1 0 5.146230 -1.162920 2.202324 46 1 0 3.049904 0.079714 -1.331658 47 1 0 7.271345 -0.422557 1.214928 48 1 0 5.194726 0.816557 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443013 0.000000 3 F 8.743267 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066720 3.481429 6.087443 2.960045 0.000000 6 N 2.560455 5.323803 8.701389 3.096040 4.796479 7 N 5.960380 4.621180 6.403605 2.830844 1.353013 8 N 7.148886 4.674373 5.975333 4.776655 2.188781 9 N 9.351761 12.796460 15.735682 9.472035 11.021333 10 C 3.851075 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123272 6.368282 2.390935 3.829436 12 C 3.658197 2.931277 6.372474 2.405504 1.448654 13 C 5.009057 2.370808 4.132866 2.418775 2.855206 14 C 3.924391 4.149428 6.405592 2.812784 5.018131 15 C 1.746808 4.154133 7.832642 3.017674 4.305173 16 C 5.227557 1.353762 3.587325 3.733146 3.357722 17 C 6.243754 3.614426 3.609843 2.744777 3.626942 18 C 2.535818 6.239706 9.955893 4.363796 5.637284 19 C 6.533464 2.333978 2.342982 4.863179 4.387720 20 C 7.389966 4.108542 2.353320 4.132245 4.599196 21 C 5.931034 3.538594 5.813677 4.191226 1.341681 22 C 1.716823 5.997306 10.136331 5.113726 5.851168 23 C 7.488390 3.588989 1.339461 4.989019 4.894464 24 C 3.983694 7.611398 11.107700 5.144641 6.581711 25 C 7.093360 5.156886 6.301878 4.038381 2.088110 26 C 4.710919 8.714450 12.415248 6.526085 7.761002 27 C 4.967477 8.005173 11.027511 4.824559 6.581337 28 C 6.084588 9.979801 13.511972 7.437816 8.762340 29 C 6.286458 9.364394 12.243248 5.993458 7.732839 30 C 6.762838 10.273238 13.435587 7.210842 8.751241 31 C 8.194579 11.665085 14.695578 8.437738 9.987406 32 H 2.779035 2.381536 6.067891 3.302794 4.077927 33 H 3.339748 3.899866 7.421089 2.562091 2.075130 34 H 3.327032 2.309029 6.395692 3.350386 2.059503 35 H 4.385487 4.992488 6.959912 2.519692 5.193952 36 H 4.792736 3.970014 5.478178 3.099238 5.152515 37 H 3.834299 4.668210 7.096915 3.841211 5.928413 38 H 5.211159 4.581483 6.361580 0.972319 2.492378 39 H 6.448613 4.490774 4.494517 2.324289 3.866869 40 H 6.940272 2.571228 2.606956 5.834925 5.072627 41 H 8.342750 5.191402 2.596015 4.751949 5.410385 42 H 5.805417 3.106807 5.822003 4.844734 2.128836 43 H 2.454235 6.804443 11.093913 6.153119 6.665271 44 H 8.042146 6.160202 6.756798 4.640646 3.128827 45 H 4.446119 8.707971 12.661337 7.039748 8.055937 46 H 4.891285 7.368324 10.096540 3.867784 5.866031 47 H 6.788082 10.848338 14.510094 8.485803 9.698864 48 H 7.106961 9.826712 12.352732 6.131591 7.994552 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967695 2.255851 0.000000 9 N 7.609551 10.663837 12.730639 0.000000 10 C 3.197276 2.982265 4.422398 10.315732 0.000000 11 C 2.488972 4.473403 5.861998 10.038161 1.558814 12 C 3.532723 2.428374 3.602885 10.317850 1.548875 13 C 4.647934 3.362822 4.199097 11.764858 1.535959 14 C 3.030562 5.405563 6.924608 10.115396 2.552607 15 C 1.295926 4.929147 6.480432 8.866422 2.545181 16 C 5.505950 4.193959 4.366850 12.869798 2.575183 17 C 5.471204 3.661115 4.525552 12.154478 2.547077 18 C 1.378694 6.016331 7.784961 6.865582 4.404422 19 C 6.838838 5.091023 4.839902 14.169364 3.864693 20 C 6.810643 4.649399 4.983345 13.511675 3.841329 21 C 6.033568 2.199837 1.321850 12.262884 3.532247 22 C 2.313114 6.493649 7.967137 7.770314 4.786895 23 C 7.377823 5.257276 5.110495 14.437732 4.329266 24 C 2.456036 6.720779 8.646518 5.390158 5.504964 25 C 6.433114 1.322148 1.354853 11.768156 4.084451 26 C 3.735057 7.952297 9.793089 4.831895 6.808664 27 C 2.834901 6.440447 8.542256 4.834452 5.529400 28 C 4.871594 8.793503 10.714931 3.509022 7.898503 29 C 4.217821 7.448536 9.580824 3.511581 6.821632 30 C 5.066451 8.570415 10.619595 2.595381 7.905917 31 C 6.468037 9.698407 11.763417 1.159612 9.226413 32 H 3.327087 4.964035 5.975626 10.936278 2.141834 33 H 2.941003 2.716485 4.200885 9.325696 2.162367 34 H 3.963700 3.304068 3.917954 10.955829 2.197212 35 H 2.798393 5.327327 7.104904 9.326691 2.824720 36 H 4.063831 5.509685 6.830672 11.074523 2.769635 37 H 3.273961 6.411381 7.882703 10.188221 3.500170 38 H 3.758889 2.000152 4.091340 9.619190 1.934404 39 H 5.238676 3.566869 4.853723 11.448893 2.708103 40 H 7.575187 5.908124 5.357127 15.012316 4.726863 41 H 7.550853 5.240315 5.595391 13.920343 4.710303 42 H 6.355525 3.227542 2.150854 12.858443 3.921037 43 H 3.355244 7.340109 8.712078 7.736559 5.803124 44 H 7.158304 2.101010 2.148986 11.969078 4.924217 45 H 4.091360 8.411442 10.104172 5.634152 7.119309 46 H 2.461067 5.629320 7.798294 5.654204 4.722923 47 H 5.835867 9.773889 11.635173 3.488798 8.888253 48 H 4.850069 7.532966 9.721002 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081568 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859431 4.490452 17 C 3.557833 3.644796 1.394750 3.618243 4.906229 18 C 3.671335 4.390762 5.883862 4.290998 2.217238 19 C 4.450756 4.387592 2.448620 4.880444 5.828767 20 C 4.735819 4.804303 2.438019 4.683217 6.161378 21 C 4.826919 2.529375 3.452449 6.031743 5.404830 22 C 3.915543 4.534743 6.174734 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202027 6.525056 24 C 4.936922 5.496848 7.012082 5.346372 3.584050 25 C 5.612068 3.472980 4.080611 6.529606 6.168960 26 C 6.158958 6.675958 8.318081 6.586647 4.723080 27 C 5.214415 5.678874 6.994710 5.425111 4.119271 28 C 7.350360 7.785763 9.413005 7.668708 5.971556 29 C 6.575382 6.946461 8.261466 6.692268 5.504191 30 C 7.531143 7.905131 9.390069 7.716533 6.299791 31 C 8.911608 9.227529 10.690922 9.029891 7.717183 32 H 1.093884 2.827334 2.628893 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175630 2.618882 34 H 2.743002 1.089171 2.866601 4.223857 3.054080 35 H 2.164646 4.179448 3.549330 1.090393 2.748813 36 H 2.171201 4.246898 2.712315 1.092620 3.446459 37 H 2.164334 4.705798 4.022620 1.092554 2.726865 38 H 3.222407 2.419338 2.720799 3.771883 3.750703 39 H 3.737918 3.885606 2.128408 3.606939 4.928010 40 H 5.167163 5.066203 3.424111 5.667734 6.473074 41 H 5.614696 5.714454 3.422377 5.379480 7.016630 42 H 4.981803 2.865564 3.745359 6.269511 5.555489 43 H 4.951031 5.405472 7.173813 5.815564 3.496365 44 H 6.468582 4.456012 4.879420 7.253671 7.021185 45 H 6.341025 6.897336 8.601454 6.865048 4.848798 46 H 4.564509 5.031213 6.130410 4.701215 3.713343 47 H 8.288518 8.712964 10.405921 8.628127 6.867543 48 H 7.040395 7.345935 8.495974 7.042665 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791237 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129555 2.423753 0.000000 21 C 3.491750 4.159094 6.818420 4.215554 4.791861 22 C 6.646791 7.273687 1.367406 8.001187 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890911 7.762443 1.475678 9.245004 9.135369 25 C 4.666030 4.190029 7.299446 5.280009 4.851712 26 C 9.115338 9.127103 2.510762 10.481134 10.494485 27 C 8.058939 7.517323 2.482092 9.366389 8.896034 28 C 10.301874 10.113308 3.780893 11.660626 11.493876 29 C 9.375994 8.681297 3.761776 10.665405 10.048637 30 C 10.420917 9.916504 4.270238 11.746660 11.294473 31 C 11.767715 11.135104 5.705981 13.078524 12.502746 32 H 2.754501 3.835481 4.311137 3.979364 4.804528 33 H 4.136649 4.474070 3.596603 5.461205 5.726621 34 H 2.925430 4.168175 4.666855 4.207789 5.167322 35 H 4.583834 3.832212 4.100542 5.607230 4.993689 36 H 3.406244 2.990229 5.353783 4.191230 3.845348 37 H 4.579308 4.618842 4.323592 5.545384 5.575173 38 H 3.999828 2.888770 4.900298 5.050718 4.202137 39 H 3.348938 1.083057 6.579400 3.865515 2.147202 40 H 2.151803 3.864852 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897337 3.398483 1.083084 42 H 3.389157 4.640252 7.065911 4.039959 5.153778 43 H 7.562929 8.310614 2.211318 8.906851 9.566119 44 H 5.551186 4.730306 8.029466 6.047680 5.283369 45 H 9.255990 9.530190 2.741044 10.622072 10.870141 46 H 7.278571 6.543926 2.668203 8.544000 7.914418 47 H 11.243189 11.149549 4.656573 12.609539 12.527838 48 H 9.700022 8.750836 4.629251 10.935675 10.086067 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793904 8.835901 0.000000 24 C 7.817025 2.539588 9.776613 0.000000 25 C 2.088616 7.704307 5.338457 7.997329 0.000000 26 C 8.938970 3.035939 11.084371 1.399933 9.195454 27 C 7.884304 3.763272 9.710490 1.399827 7.702773 28 C 9.965326 4.416114 12.180649 2.421252 10.009219 29 C 9.027894 4.946908 10.939497 2.420815 8.652397 30 C 10.007002 5.211786 12.117229 2.794780 9.764405 31 C 11.236802 6.623738 13.388207 4.230548 10.841773 32 H 4.831093 4.224016 4.836640 5.693118 5.969596 33 H 3.243406 3.829504 6.113355 4.585547 3.882363 34 H 2.647157 4.489159 5.156184 5.921523 4.135070 35 H 6.336596 4.874069 5.750371 4.904291 6.507996 36 H 6.022258 5.793401 4.349352 6.405492 6.493212 37 H 6.910320 4.662615 5.961430 5.391958 7.551027 38 H 3.710290 5.646812 5.099106 5.568635 3.194230 39 H 4.615847 7.252681 3.371002 7.380115 4.214248 40 H 4.697736 8.506245 2.160709 9.964711 6.002125 41 H 5.603661 9.413102 2.143075 9.806606 5.336350 42 H 1.080393 6.910505 4.872174 8.184713 3.148067 43 H 7.604655 1.079786 9.805182 2.944075 8.506708 44 H 3.132449 8.545017 5.901560 8.591565 1.080254 45 H 9.156170 2.749301 11.340010 2.161333 9.637420 46 H 7.197656 4.021169 8.793307 2.144979 6.899039 47 H 10.865003 5.081478 13.177753 3.404591 10.970311 48 H 9.296433 5.885197 11.079648 3.404221 8.682661 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387942 33 H 5.726478 4.789522 6.796216 6.025008 6.925629 34 H 6.986978 6.324513 8.191593 7.632507 8.477394 35 H 6.201681 4.737527 7.149386 5.917415 7.029254 36 H 7.666857 6.402965 8.731522 7.639913 8.721927 37 H 6.497238 5.641541 7.608502 6.888028 7.781212 38 H 6.926357 5.151304 7.762813 6.223360 7.459317 39 H 8.772881 6.957421 9.651423 8.028836 9.322675 40 H 11.143015 10.193599 12.371240 11.519815 12.545814 41 H 11.188296 9.440409 12.115195 10.514623 11.810793 42 H 9.238851 8.418557 10.348202 9.620564 10.522987 43 H 2.934095 4.300164 4.263565 5.301776 5.288124 44 H 9.792657 8.146992 10.498749 8.976937 10.127234 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238685 3.322209 0.000000 34 H 9.840995 2.599028 1.779351 0.000000 35 H 8.278133 3.058740 4.261112 4.720135 0.000000 36 H 10.008261 2.496815 4.737942 4.537819 1.776506 37 H 9.099728 2.478562 4.893226 4.857085 1.774729 38 H 8.624288 4.034606 2.557304 3.475648 3.466694 39 H 10.472453 4.285702 4.507765 4.622786 3.501505 40 H 13.904329 4.514568 6.141126 4.681950 6.487715 41 H 12.955658 5.777855 6.575292 6.168816 5.545220 42 H 11.801532 4.751549 3.639206 2.544056 6.733999 43 H 6.629021 5.160645 4.661187 5.263381 5.932387 44 H 11.108840 6.907179 4.771609 5.186597 7.116750 45 H 4.584772 6.835424 5.986973 7.042422 6.638829 46 H 4.601056 5.573716 4.243888 5.789891 3.927030 47 H 2.673484 8.952192 7.713034 9.050997 8.152385 48 H 2.675298 8.048723 6.475247 8.136739 6.159128 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969438 4.807583 0.000000 39 H 3.114169 4.662193 2.413472 0.000000 40 H 5.007829 6.207907 6.026119 4.947820 0.000000 41 H 4.500207 6.268642 4.752593 2.497633 4.296163 42 H 6.248684 7.041147 4.525516 5.267158 4.289690 43 H 6.833333 5.630721 6.634510 8.310801 9.344180 44 H 7.180112 8.307859 3.719397 4.592603 6.800055 45 H 7.953068 6.665736 7.481924 9.286316 11.196315 46 H 5.601840 5.076281 4.192844 5.928601 9.423365 47 H 9.703378 8.498860 8.809618 10.713128 13.283095 48 H 7.904857 7.330870 6.277405 7.993194 11.847304 41 42 43 44 45 41 H 0.000000 42 H 6.055528 0.000000 43 H 10.456075 7.579672 0.000000 44 H 5.570301 4.163438 9.350218 0.000000 45 H 11.633148 9.333735 2.299868 10.316060 0.000000 46 H 8.415294 7.800395 4.763205 7.314327 4.292755 47 H 13.169190 11.201602 4.722874 11.469445 2.457479 48 H 10.449432 9.982973 6.317881 8.884013 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833011 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411086516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989376874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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= -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000174 -0.000001896 -0.000001175 2 9 0.000000091 -0.000001262 -0.000000431 3 9 -0.000000063 0.000000951 -0.000000258 4 8 -0.000000024 0.000000918 0.000000313 5 7 -0.000000038 -0.000000546 0.000001467 6 7 -0.000000047 -0.000000171 -0.000000756 7 7 -0.000000047 0.000000240 0.000002117 8 7 0.000000019 -0.000000435 0.000002840 9 7 -0.000000099 0.000001249 0.000000316 10 6 0.000000005 0.000000109 -0.000000083 11 6 0.000000047 -0.000000299 -0.000001009 12 6 -0.000000016 -0.000000708 0.000000718 13 6 -0.000000015 0.000000309 -0.000000023 14 6 -0.000000061 0.000000643 -0.000001631 15 6 0.000000054 -0.000000698 -0.000001034 16 6 0.000000057 -0.000000349 -0.000000328 17 6 -0.000000090 0.000001208 0.000000045 18 6 0.000000100 -0.000000766 -0.000000737 19 6 0.000000004 -0.000000169 -0.000000344 20 6 -0.000000073 0.000001433 -0.000000005 21 6 0.000000075 -0.000000995 0.000002075 22 6 0.000000113 -0.000001708 -0.000000968 23 6 -0.000000076 0.000000726 -0.000000150 24 6 0.000000040 -0.000000374 -0.000000539 25 6 0.000000095 0.000000283 0.000002745 26 6 0.000000073 -0.000000886 -0.000000696 27 6 -0.000000011 0.000000555 -0.000000140 28 6 0.000000051 -0.000000438 -0.000000531 29 6 -0.000000020 0.000000961 0.000000092 30 6 -0.000000028 0.000000470 -0.000000103 31 6 -0.000000114 0.000000772 0.000000234 32 1 0.000000012 -0.000000691 -0.000001259 33 1 0.000000046 -0.000000806 0.000000848 34 1 0.000000077 -0.000001373 0.000000446 35 1 -0.000000146 0.000001207 -0.000001501 36 1 -0.000000077 0.000000858 -0.000001710 37 1 0.000000063 0.000000412 -0.000002418 38 1 -0.000000075 0.000000941 0.000000947 39 1 -0.000000142 0.000001759 0.000000208 40 1 0.000000054 -0.000000724 -0.000000503 41 1 -0.000000159 0.000002160 0.000000117 42 1 0.000000111 -0.000001598 0.000001748 43 1 0.000000178 -0.000002281 -0.000001024 44 1 -0.000000060 0.000000845 0.000003321 45 1 0.000000108 -0.000001577 -0.000001012 46 1 -0.000000083 0.000000930 -0.000000034 47 1 0.000000044 -0.000000842 -0.000000596 48 1 -0.000000125 0.000001652 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000052 Search for a local minimum. Step number 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= -1.18D-11 DEPred=-2.74D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.45791033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.722096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716887 2.594896 2 9 0 -3.549020 -0.961863 1.776664 3 9 0 -6.994109 -0.947349 -1.385873 4 8 0 -0.814743 0.224917 -1.275973 5 7 0 -2.101889 2.015403 0.698683 6 7 0 1.550922 -1.060927 0.252294 7 7 0 -1.836179 2.723536 -0.423186 8 7 0 -3.642071 3.569142 0.631596 9 7 0 8.616226 1.014798 -1.665545 10 6 0 -1.510493 -0.227565 -0.142383 11 6 0 -0.881043 -1.589894 0.279224 12 6 0 -1.350823 0.812432 0.994246 13 6 0 -2.997670 -0.432033 -0.467444 14 6 0 -0.814507 -2.562937 -0.902281 15 6 0 0.484309 -1.420846 0.894337 16 6 0 -3.942822 -0.785169 0.493554 17 6 0 -3.470368 -0.263547 -1.768789 18 6 0 2.651572 -0.990982 1.079624 19 6 0 -5.287144 -0.963890 0.218982 20 6 0 -4.810632 -0.433420 -2.097506 21 6 0 -3.185531 2.525993 1.302940 22 6 0 2.407049 -1.309695 2.386693 23 6 0 -5.697941 -0.780523 -1.092150 24 6 0 3.945290 -0.575428 0.504096 25 6 0 -2.786432 3.642800 -0.416298 26 6 0 5.143786 -0.717365 1.213515 27 6 0 3.977991 -0.023371 -0.781859 28 6 0 6.346641 -0.308186 0.660812 29 6 0 5.176090 0.387225 -1.344898 30 6 0 6.366429 0.247996 -0.623227 31 6 0 7.610774 0.672007 -1.200507 32 1 0 -1.537717 -2.008209 1.047582 33 1 0 -0.294325 1.072305 1.085259 34 1 0 -1.710217 0.424353 1.946361 35 1 0 -0.148937 -2.172598 -1.672741 36 1 0 -1.807676 -2.710426 -1.333187 37 1 0 -0.435155 -3.531235 -0.567369 38 1 0 -0.997085 1.175202 -1.371438 39 1 0 -2.754321 0.001167 -2.537043 40 1 0 -5.985206 -1.234242 1.000763 41 1 0 -5.166139 -0.300274 -3.111882 42 1 0 -3.593485 2.113632 2.214412 43 1 0 3.090658 -1.315308 3.222506 44 1 0 -2.856871 4.391245 -1.192068 45 1 0 5.146233 -1.162934 2.202311 46 1 0 3.049884 0.079725 -1.331649 47 1 0 7.271339 -0.422547 1.214913 48 1 0 5.194697 0.816590 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443036 0.000000 3 F 8.743280 4.676590 0.000000 4 O 4.605402 4.266534 6.290536 0.000000 5 N 5.066732 3.481429 6.087453 2.960042 0.000000 6 N 2.560455 5.323808 8.701382 3.096025 4.796467 7 N 5.960385 4.621183 6.403624 2.830842 1.353013 8 N 7.148900 4.674382 5.975368 4.776655 2.188781 9 N 9.351761 12.796453 15.735654 9.472004 11.021287 10 C 3.851081 2.894397 5.668722 1.404931 2.467397 11 C 2.836572 3.123276 6.368281 2.390936 3.829435 12 C 3.658209 2.931275 6.372477 2.405504 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855209 14 C 3.924386 4.149427 6.405581 2.812788 5.018131 15 C 1.746809 4.154144 7.832643 3.017667 4.305172 16 C 5.227574 1.353762 3.587325 3.733146 3.357725 17 C 6.243759 3.614426 3.609843 2.744778 3.626949 18 C 2.535818 6.239716 9.955890 4.363782 5.637274 19 C 6.533480 2.333978 2.342982 4.863180 4.387727 20 C 7.389972 4.108542 2.353320 4.132246 4.599206 21 C 5.931052 3.538599 5.813698 4.191226 1.341681 22 C 1.716823 5.997323 10.136337 5.113717 5.851169 23 C 7.488402 3.588989 1.339461 4.989020 4.894474 24 C 3.983694 7.611403 11.107690 5.144620 6.581691 25 C 7.093368 5.156894 6.301912 4.038381 2.088110 26 C 4.710920 8.714459 12.415241 6.526065 7.760985 27 C 4.967476 8.005168 11.027491 4.824531 6.581303 28 C 6.084589 9.979806 13.511960 7.437792 8.762315 29 C 6.286457 9.364387 12.243223 5.993428 7.732798 30 C 6.762838 10.273235 13.435567 7.210814 8.751204 31 C 8.194579 11.665080 14.695553 8.437708 9.987365 32 H 2.779036 2.381542 6.067895 3.302795 4.077926 33 H 3.339750 3.899862 7.421092 2.562093 2.075130 34 H 3.327055 2.309024 6.395691 3.350386 2.059502 35 H 4.385494 4.992479 6.959879 2.519683 5.193942 36 H 4.792727 3.970004 5.478167 3.099263 5.152526 37 H 3.834284 4.668224 7.096921 3.841209 5.928413 38 H 5.211160 4.581482 6.361583 0.972319 2.492374 39 H 6.448613 4.490774 4.494517 2.324290 3.866877 40 H 6.940291 2.571228 2.606957 5.834925 5.072632 41 H 8.342754 5.191402 2.596014 4.751950 5.410396 42 H 5.805440 3.106810 5.822018 4.844732 2.128836 43 H 2.454235 6.804463 11.093921 6.153111 6.665274 44 H 8.042151 6.160212 6.756839 4.640648 3.128827 45 H 4.446121 8.707987 12.661337 7.039732 8.055929 46 H 4.891283 7.368314 10.096515 3.867754 5.865992 47 H 6.788083 10.848346 14.510084 8.485780 9.698841 48 H 7.106960 9.826699 12.352700 6.131559 7.994504 6 7 8 9 10 6 N 0.000000 7 N 5.123561 0.000000 8 N 6.967681 2.255851 0.000000 9 N 7.609551 10.663770 12.730568 0.000000 10 C 3.197268 2.982267 4.422403 10.315712 0.000000 11 C 2.488972 4.473403 5.862004 10.038160 1.558814 12 C 3.532717 2.428374 3.602885 10.317825 1.548875 13 C 4.647927 3.362832 4.199112 11.764835 1.535959 14 C 3.030566 5.405566 6.924614 10.115408 2.552607 15 C 1.295926 4.929141 6.480433 8.866422 2.545180 16 C 5.505949 4.193968 4.366867 12.869782 2.575183 17 C 5.471192 3.661131 4.525575 12.154446 2.547077 18 C 1.378694 6.016310 7.784946 6.865582 4.404417 19 C 6.838835 5.091036 4.839927 14.169345 3.864693 20 C 6.810631 4.649419 4.983376 13.511641 3.841328 21 C 6.033560 2.199837 1.321850 12.262833 3.532251 22 C 2.313114 6.493639 7.967136 7.770314 4.786895 23 C 7.377816 5.257295 5.110527 14.437705 4.329266 24 C 2.456036 6.720744 8.646488 5.390158 5.504953 25 C 6.433094 1.322148 1.354853 11.768076 4.084455 26 C 3.735057 7.952264 9.793061 4.831896 6.808655 27 C 2.834900 6.440397 8.542210 4.834451 5.529383 28 C 4.871593 8.793459 10.714891 3.509023 7.898491 29 C 4.217820 7.448477 9.580766 3.511580 6.821612 30 C 5.066450 8.570360 10.619541 2.595381 7.905900 31 C 6.468036 9.698345 11.763354 1.159612 9.226394 32 H 3.327088 4.964036 5.975633 10.936278 2.141834 33 H 2.940994 2.716484 4.200882 9.325671 2.162367 34 H 3.963703 3.304068 3.917954 10.955816 2.197212 35 H 2.798409 5.327316 7.104895 9.326716 2.824710 36 H 4.063838 5.509706 6.830692 11.074543 2.769645 37 H 3.273953 6.411381 7.882713 10.188224 3.500171 38 H 3.758872 2.000149 4.091338 9.619146 1.934404 39 H 5.238660 3.566885 4.853743 11.448855 2.708103 40 H 7.575187 5.908135 5.357150 15.012301 4.726864 41 H 7.550839 5.240338 5.595425 13.920304 4.710303 42 H 6.355521 3.227542 2.150854 12.858403 3.921038 43 H 3.355244 7.340099 8.712078 7.736559 5.803125 44 H 7.158282 2.101011 2.148986 11.968982 4.924223 45 H 4.091360 8.411418 10.104155 5.634153 7.119305 46 H 2.461066 5.629267 7.798244 5.654203 4.722903 47 H 5.835867 9.773847 11.635135 3.488799 8.888242 48 H 4.850068 7.532899 9.720933 3.493036 7.133036 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081564 0.000000 15 C 1.507025 2.892269 3.867347 2.493818 0.000000 16 C 3.173013 3.085689 1.393390 3.859426 4.490457 17 C 3.557831 3.644799 1.394750 3.618235 4.906225 18 C 3.671335 4.390758 5.883858 4.291001 2.217238 19 C 4.450757 4.387593 2.448620 4.880437 5.828771 20 C 4.735816 4.804306 2.438019 4.683207 6.161374 21 C 4.826923 2.529375 3.452459 6.031747 5.404833 22 C 3.915544 4.534747 6.174737 4.771414 2.436475 23 C 5.073289 5.078187 2.793414 5.202017 6.525056 24 C 4.936922 5.496838 7.012072 5.346378 3.584050 25 C 5.612071 3.472980 4.080626 6.529613 6.168956 26 C 6.158958 6.675950 8.318074 6.586652 4.723080 27 C 5.214413 5.678854 6.994692 5.425121 4.119270 28 C 7.350360 7.785751 9.412994 7.668715 5.971556 29 C 6.575380 6.946437 8.261445 6.692280 5.504189 30 C 7.531142 7.905111 9.390051 7.716544 6.299791 31 C 8.911607 9.227507 10.690901 9.029903 7.717182 32 H 1.093884 2.827329 2.628897 2.152376 2.111177 33 H 2.842751 1.091791 3.461502 4.175630 2.618878 34 H 2.743002 1.089171 2.866599 4.223856 3.054088 35 H 2.164646 4.179444 3.549309 1.090393 2.748821 36 H 2.171201 4.246903 2.712319 1.092620 3.446458 37 H 2.164334 4.705797 4.022626 1.092554 2.726855 38 H 3.222407 2.419338 2.720800 3.771887 3.750697 39 H 3.737915 3.885609 2.128409 3.606932 4.928003 40 H 5.167164 5.066203 3.424111 5.667727 6.473080 41 H 5.614692 5.714458 3.422377 5.379468 7.016625 42 H 4.981806 2.865564 3.745364 6.269512 5.555495 43 H 4.951032 5.405477 7.173817 5.815562 3.496365 44 H 6.468587 4.456013 4.879438 7.253680 7.021180 45 H 6.341026 6.897335 8.601451 6.865050 4.848799 46 H 4.564506 5.031190 6.130388 4.701227 3.713340 47 H 8.288519 8.712954 10.405911 8.628134 6.867544 48 H 7.040393 7.345907 8.495948 7.042679 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791227 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390403 8.129546 2.423753 0.000000 21 C 3.491760 4.159108 6.818413 4.215569 4.791880 22 C 6.646801 7.273684 1.367406 8.001197 8.542296 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890908 7.762426 1.475678 9.245000 9.135353 25 C 4.666046 4.190054 7.299425 5.280032 4.851744 26 C 9.115338 9.127088 2.510762 10.481134 10.494471 27 C 8.058927 7.517298 2.482092 9.366375 8.896009 28 C 10.301870 10.113288 3.780893 11.660622 11.493857 29 C 9.375979 8.681268 3.761775 10.665388 10.048607 30 C 10.420906 9.916479 4.270238 11.746648 11.294446 31 C 11.767701 11.135075 5.705981 13.078508 12.502716 32 H 2.754507 3.835483 4.311138 3.979370 4.804531 33 H 4.136648 4.474074 3.596594 5.461206 5.726625 34 H 2.925426 4.168174 4.666862 4.207786 5.167322 35 H 4.583815 3.832180 4.100559 5.607206 4.993653 36 H 3.406237 2.990236 5.353787 4.191219 3.845346 37 H 4.579319 4.618843 4.323581 5.545394 5.575175 38 H 3.999828 2.888774 4.900281 5.050718 4.202141 39 H 3.348938 1.083056 6.579386 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897325 3.398482 1.083084 42 H 3.389164 4.640261 7.065911 4.039970 5.153791 43 H 7.562941 8.310613 2.211318 8.906864 9.566120 44 H 5.551204 4.730335 8.029439 6.047706 5.283407 45 H 9.255997 9.530180 2.741045 10.622079 10.870132 46 H 7.278554 6.543898 2.668202 8.543981 7.914390 47 H 11.243188 11.149530 4.656573 12.609537 12.527820 48 H 9.700001 8.750802 4.629251 10.935651 10.086032 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793924 8.835906 0.000000 24 C 7.817006 2.539588 9.776604 0.000000 25 C 2.088616 7.704298 5.338488 7.997291 0.000000 26 C 8.938954 3.035940 11.084364 1.399933 9.195417 27 C 7.884269 3.763271 9.710470 1.399827 7.702718 28 C 9.965300 4.416115 12.180637 2.421252 10.009170 29 C 9.027850 4.946908 10.939473 2.420815 8.652331 30 C 10.006964 5.211786 12.117209 2.794780 9.764342 31 C 11.236757 6.623738 13.388184 4.230548 10.841701 32 H 4.831097 4.224016 4.836645 5.693119 5.969602 33 H 3.243404 3.829500 6.113358 4.585533 3.882360 34 H 2.647156 4.489175 5.156182 5.921525 4.135070 35 H 6.336588 4.874082 5.750340 4.904311 6.507987 36 H 6.022270 5.793398 4.349343 6.405502 6.493238 37 H 6.910328 4.662601 5.961436 5.391951 7.551033 38 H 3.710287 5.646804 5.099109 5.568609 3.194229 39 H 4.615859 7.252674 3.371003 7.380093 4.214271 40 H 4.697750 8.506258 2.160709 9.964711 6.002146 41 H 5.603681 9.413099 2.143075 9.806587 5.336385 42 H 1.080393 6.910517 4.872188 8.184702 3.148067 43 H 7.604662 1.079786 9.805189 2.944075 8.506699 44 H 3.132450 8.545004 5.901596 8.591520 1.080254 45 H 9.156164 2.749303 11.340009 2.161333 9.637394 46 H 7.197617 4.021168 8.793283 2.144979 6.898982 47 H 10.864980 5.081479 13.177743 3.404590 10.970263 48 H 9.296381 5.885196 11.079618 3.404221 8.682583 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140804 8.074822 7.519126 8.387942 33 H 5.726467 4.789501 6.796200 6.024984 6.925608 34 H 6.986984 6.324504 8.191594 7.632495 8.477387 35 H 6.201701 4.737551 7.149407 5.917439 7.029278 36 H 7.666864 6.402982 8.731533 7.639933 8.721943 37 H 6.497230 5.641541 7.608497 6.888030 7.781211 38 H 6.926333 5.151268 7.762782 6.223319 7.459280 39 H 8.772860 6.957392 9.651398 8.028802 9.322644 40 H 11.143019 10.193588 12.371240 11.519800 12.545806 41 H 11.188278 9.440381 12.115171 10.514589 11.810762 42 H 9.238844 8.418531 10.348187 9.620530 10.522959 43 H 2.934096 4.300163 4.263566 5.301776 5.288124 44 H 9.792612 8.146929 10.498688 8.976859 10.127159 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238662 3.322200 0.000000 34 H 9.840984 2.599022 1.779351 0.000000 35 H 8.278157 3.058740 4.261115 4.720132 0.000000 36 H 10.008279 2.496808 4.737950 4.537816 1.776506 37 H 9.099730 2.478571 4.893219 4.857087 1.774729 38 H 8.624248 4.034607 2.557307 3.475647 3.466685 39 H 10.472418 4.285704 4.507770 4.622786 3.501471 40 H 13.904317 4.514574 6.141126 4.681946 6.487694 41 H 12.955623 5.777857 6.575297 6.168817 5.545182 42 H 11.801498 4.751552 3.639204 2.544054 6.733991 43 H 6.629021 5.160645 4.661184 5.263399 5.932400 44 H 11.108753 6.907185 4.771606 5.186597 7.116740 45 H 4.584772 6.835427 5.986966 7.042435 6.638846 46 H 4.601056 5.573714 4.243865 5.789877 3.927054 47 H 2.673484 8.952195 7.713019 9.051000 8.152406 48 H 2.675298 8.048721 6.475221 8.136722 6.159153 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807582 0.000000 39 H 3.114185 4.662189 2.413477 0.000000 40 H 5.007813 6.207920 6.026119 4.947820 0.000000 41 H 4.500207 6.268641 4.752597 2.497633 4.296163 42 H 6.248688 7.041155 4.525512 5.267165 4.289701 43 H 6.833328 5.630706 6.634502 8.310794 9.344197 44 H 7.180143 8.307866 3.719396 4.592631 6.800080 45 H 7.953070 6.665723 7.481906 9.286299 11.196326 46 H 5.601860 5.076283 4.192804 5.928570 9.423348 47 H 9.703388 8.498855 8.809589 10.713103 13.283098 48 H 7.904880 7.330875 6.277360 7.993156 11.847284 41 42 43 44 45 41 H 0.000000 42 H 6.055541 0.000000 43 H 10.456073 7.579687 0.000000 44 H 5.570345 4.163439 9.350204 0.000000 45 H 11.633135 9.333739 2.299870 10.316025 0.000000 46 H 8.415263 7.800363 4.763204 7.314263 4.292755 47 H 13.169167 11.201589 4.722875 11.469385 2.457479 48 H 10.449392 9.982930 6.317880 8.883924 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832989 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412432579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990723292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2597 192. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000004 -0.000001784 -0.000001267 2 9 0.000000085 -0.000001301 -0.000000550 3 9 -0.000000103 0.000000926 -0.000000210 4 8 -0.000000186 0.000000836 0.000000099 5 7 0.000000195 -0.000000487 0.000002014 6 7 0.000000222 -0.000000149 -0.000000694 7 7 0.000000061 0.000000379 0.000001901 8 7 0.000000060 -0.000000551 0.000002641 9 7 -0.000000047 0.000001042 0.000000410 10 6 0.000000108 -0.000000038 0.000000109 11 6 0.000000001 -0.000000209 -0.000000992 12 6 0.000000051 -0.000000778 0.000000729 13 6 0.000000068 0.000000321 -0.000000297 14 6 -0.000000081 0.000000535 -0.000001750 15 6 0.000000110 -0.000000679 -0.000000785 16 6 -0.000000084 -0.000000482 0.000000041 17 6 -0.000000043 0.000001250 0.000000079 18 6 -0.000000129 -0.000000787 -0.000000956 19 6 0.000000073 -0.000000226 -0.000000387 20 6 -0.000000271 0.000001481 0.000000062 21 6 -0.000000003 -0.000000931 0.000001840 22 6 0.000000220 -0.000001656 -0.000000907 23 6 0.000000094 0.000000798 -0.000000281 24 6 0.000000052 -0.000000336 -0.000000511 25 6 -0.000000352 0.000000316 0.000002932 26 6 0.000000072 -0.000000772 -0.000000697 27 6 -0.000000095 0.000000504 -0.000000152 28 6 -0.000000036 -0.000000581 -0.000000281 29 6 -0.000000138 0.000000923 0.000000060 30 6 -0.000000060 0.000000416 -0.000000121 31 6 0.000000023 0.000001026 0.000000016 32 1 0.000000051 -0.000000745 -0.000001317 33 1 0.000000050 -0.000000750 0.000000816 34 1 0.000000118 -0.000001396 0.000000486 35 1 -0.000000047 0.000001171 -0.000001434 36 1 -0.000000073 0.000000946 -0.000001757 37 1 -0.000000044 0.000000393 -0.000002408 38 1 -0.000000036 0.000000994 0.000000964 39 1 -0.000000095 0.000001818 0.000000209 40 1 0.000000064 -0.000000779 -0.000000508 41 1 -0.000000147 0.000002210 0.000000127 42 1 0.000000125 -0.000001531 0.000001762 43 1 0.000000159 -0.000002288 -0.000001013 44 1 -0.000000069 0.000000766 0.000003298 45 1 0.000000123 -0.000001529 -0.000001021 46 1 -0.000000039 0.000000937 -0.000000024 47 1 0.000000104 -0.000000857 -0.000000594 48 1 -0.000000108 0.000001634 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000103 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= -6.37D-12 DEPred=-1.72D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.48658312D-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= 2.96486190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12275 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 0.00000 0.00000 -2.83085 D6 -0.74550 0.00000 0.00000 0.00000 0.00000 -0.74549 D7 1.36991 0.00000 0.00000 0.00000 0.00000 1.36991 D8 3.03582 -0.00000 0.00000 -0.00002 -0.00002 3.03580 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 0.00000 0.00000 0.00001 0.00001 -1.03237 D11 1.05128 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0.00000 0.00000 0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93238 0.00000 0.00000 -0.00001 -0.00001 -2.93238 D90 0.21103 -0.00000 0.00000 -0.00001 -0.00001 0.21102 D91 0.22474 -0.00000 0.00000 -0.00001 -0.00001 0.22473 D92 -2.91503 -0.00000 0.00000 -0.00001 -0.00001 -2.91505 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12981 -0.00000 0.00000 -0.00001 -0.00001 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00000 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-0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.440225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716848 2.594888 2 9 0 -3.548997 -0.961897 1.776661 3 9 0 -6.994117 -0.947349 -1.385842 4 8 0 -0.814756 0.224939 -1.275985 5 7 0 -2.101914 2.015406 0.698687 6 7 0 1.550935 -1.060910 0.252286 7 7 0 -1.836230 2.723540 -0.423188 8 7 0 -3.642137 3.569104 0.631602 9 7 0 8.616276 1.014714 -1.665533 10 6 0 -1.510494 -0.227552 -0.142392 11 6 0 -0.881031 -1.589877 0.279207 12 6 0 -1.350829 0.812444 0.994240 13 6 0 -2.997672 -0.432030 -0.467444 14 6 0 -0.814486 -2.562912 -0.902305 15 6 0 0.484317 -1.420823 0.894325 16 6 0 -3.942813 -0.785187 0.493558 17 6 0 -3.470383 -0.263523 -1.768781 18 6 0 2.651579 -0.990961 1.079622 19 6 0 -5.287135 -0.963911 0.218995 20 6 0 -4.810650 -0.433396 -2.097488 21 6 0 -3.185567 2.525970 1.302946 22 6 0 2.407048 -1.309661 2.386693 23 6 0 -5.697946 -0.780521 -1.092129 24 6 0 3.945305 -0.575423 0.504097 25 6 0 -2.786507 3.642780 -0.416298 26 6 0 5.143793 -0.717354 1.213530 27 6 0 3.978022 -0.023392 -0.781868 28 6 0 6.346656 -0.308197 0.660830 29 6 0 5.176129 0.387182 -1.344905 30 6 0 6.366460 0.247959 -0.623220 31 6 0 7.610814 0.671946 -1.200498 32 1 0 -1.537703 -2.008204 1.047560 33 1 0 -0.294333 1.072332 1.085243 34 1 0 -1.710207 0.424358 1.946358 35 1 0 -0.148908 -2.172568 -1.672757 36 1 0 -1.807652 -2.710396 -1.333221 37 1 0 -0.435139 -3.531212 -0.567397 38 1 0 -0.997106 1.175223 -1.371446 39 1 0 -2.754344 0.001210 -2.537038 40 1 0 -5.985188 -1.234281 1.000778 41 1 0 -5.166167 -0.300231 -3.111858 42 1 0 -3.593505 2.113604 2.214424 43 1 0 3.090652 -1.315270 3.222510 44 1 0 -2.856970 4.391219 -1.192071 45 1 0 5.146228 -1.162902 2.202336 46 1 0 3.049920 0.079698 -1.331669 47 1 0 7.271349 -0.422554 1.214942 48 1 0 5.194748 0.816527 -2.340211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442997 0.000000 3 F 8.743263 4.676589 0.000000 4 O 4.605402 4.266533 6.290535 0.000000 5 N 5.066714 3.481438 6.087431 2.960047 0.000000 6 N 2.560455 5.323798 8.701395 3.096048 4.796488 7 N 5.960377 4.621185 6.403587 2.830844 1.353013 8 N 7.148880 4.674378 5.975299 4.776653 2.188782 9 N 9.351761 12.796467 15.735701 9.472057 11.021366 10 C 3.851071 2.894395 5.668721 1.404932 2.467397 11 C 2.836570 3.123263 6.368285 2.390936 3.829436 12 C 3.658191 2.931282 6.372469 2.405505 1.448654 13 C 5.009052 2.370808 4.132866 2.418774 2.855203 14 C 3.924394 4.149417 6.405599 2.812783 5.018131 15 C 1.746808 4.154125 7.832644 3.017677 4.305175 16 C 5.227547 1.353762 3.587325 3.733145 3.357723 17 C 6.243753 3.614426 3.609843 2.744776 3.626930 18 C 2.535818 6.239700 9.955896 4.363804 5.637292 19 C 6.533455 2.333978 2.342981 4.863178 4.387718 20 C 7.389965 4.108542 2.353320 4.132244 4.599182 21 C 5.931026 3.538602 5.813654 4.191226 1.341681 22 C 1.716823 5.997295 10.136330 5.113729 5.851168 23 C 7.488386 3.588989 1.339461 4.989018 4.894454 24 C 3.983694 7.611396 11.107707 5.144653 6.581726 25 C 7.093356 5.156890 6.301847 4.038378 2.088110 26 C 4.710917 8.714443 12.415253 6.526095 7.761013 27 C 4.967478 8.005178 11.027525 4.824577 6.581365 28 C 6.084586 9.979797 13.511980 7.437830 8.762357 29 C 6.286459 9.364401 12.243265 5.993478 7.732871 30 C 6.762838 10.273241 13.435601 7.210860 8.751267 31 C 8.194578 11.665089 14.695594 8.437757 9.987436 32 H 2.779033 2.381523 6.067892 3.302793 4.077927 33 H 3.339746 3.899870 7.421084 2.562092 2.075130 34 H 3.327023 2.309036 6.395689 3.350387 2.059503 35 H 4.385496 4.992475 6.959911 2.519687 5.193948 36 H 4.792735 3.970000 5.478187 3.099243 5.152518 37 H 3.834302 4.668201 7.096929 3.841208 5.928413 38 H 5.211156 4.581486 6.361577 0.972319 2.492380 39 H 6.448615 4.490774 4.494518 2.324287 3.866855 40 H 6.940261 2.571229 2.606956 5.834924 5.072627 41 H 8.342751 5.191403 2.596015 4.751948 5.410367 42 H 5.805407 3.106819 5.821985 4.844734 2.128836 43 H 2.454235 6.804432 11.093910 6.153123 6.665271 44 H 8.042142 6.160205 6.756762 4.640642 3.128827 45 H 4.446116 8.707959 12.661337 7.039755 8.055940 46 H 4.891288 7.368334 10.096556 3.867806 5.866064 47 H 6.788080 10.848332 14.510100 8.485816 9.698878 48 H 7.106963 9.826724 12.352753 6.131614 7.994591 6 7 8 9 10 6 N 0.000000 7 N 5.123593 0.000000 8 N 6.967705 2.255851 0.000000 9 N 7.609553 10.663882 12.730688 0.000000 10 C 3.197280 2.982263 4.422394 10.315748 0.000000 11 C 2.488973 4.473402 5.861994 10.038165 1.558813 12 C 3.532730 2.428374 3.602885 10.317871 1.548875 13 C 4.647938 3.362815 4.199085 11.764874 1.535959 14 C 3.030562 5.405560 6.924601 10.115394 2.552607 15 C 1.295926 4.929150 6.480434 8.866424 2.545182 16 C 5.505951 4.193957 4.366843 12.869810 2.575182 17 C 5.471213 3.661095 4.525524 12.154500 2.547077 18 C 1.378694 6.016343 7.784972 6.865582 4.404426 19 C 6.838839 5.091016 4.839886 14.169377 3.864692 20 C 6.810652 4.649376 4.983308 13.511697 3.841329 21 C 6.033577 2.199837 1.321850 12.262922 3.532245 22 C 2.313115 6.493654 7.967141 7.770313 4.786895 23 C 7.377828 5.257260 5.110464 14.437750 4.329265 24 C 2.456037 6.720801 8.646540 5.390158 5.504971 25 C 6.433126 1.322148 1.354853 11.768210 4.084446 26 C 3.735058 7.952316 9.793107 4.831894 6.808669 27 C 2.834902 6.440482 8.542292 4.834452 5.529414 28 C 4.871594 8.793529 10.714957 3.509021 7.898511 29 C 4.217822 7.448577 9.580868 3.511582 6.821647 30 C 5.066452 8.570451 10.619633 2.595381 7.905929 31 C 6.468038 9.698448 11.763462 1.159612 9.226427 32 H 3.327087 4.964033 5.975620 10.936278 2.141833 33 H 2.941012 2.716487 4.200888 9.325719 2.162367 34 H 3.963704 3.304068 3.917954 10.955844 2.197213 35 H 2.798399 5.327320 7.104894 9.326697 2.824716 36 H 4.063833 5.509685 6.830665 11.074527 2.769638 37 H 3.273952 6.411379 7.882698 10.188202 3.500170 38 H 3.758897 2.000152 4.091340 9.619218 1.934404 39 H 5.238688 3.566844 4.853692 11.448918 2.708104 40 H 7.575186 5.908120 5.357116 15.012327 4.726863 41 H 7.550865 5.240288 5.595348 13.920369 4.710303 42 H 6.355531 3.227543 2.150853 12.858474 3.921036 43 H 3.355244 7.340114 8.712082 7.736557 5.803123 44 H 7.158317 2.101010 2.148986 11.969141 4.924212 45 H 4.091361 8.411452 10.104180 5.634150 7.119310 46 H 2.461069 5.629360 7.798334 5.654205 4.722940 47 H 5.835867 9.773913 11.635197 3.488796 8.888259 48 H 4.850070 7.533016 9.721054 3.493039 7.133076 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908654 3.081568 0.000000 15 C 1.507025 2.892270 3.867348 2.493820 0.000000 16 C 3.173008 3.085691 1.393390 3.859426 4.490448 17 C 3.557838 3.644791 1.394750 3.618254 4.906234 18 C 3.671335 4.390766 5.883864 4.290999 2.217237 19 C 4.450754 4.387591 2.448620 4.880442 5.828765 20 C 4.735825 4.804296 2.438019 4.683229 6.161383 21 C 4.826917 2.529375 3.452441 6.031739 5.404831 22 C 3.915543 4.534742 6.174733 4.771417 2.436475 23 C 5.073292 5.078180 2.793414 5.202032 6.525057 24 C 4.936924 5.496858 7.012089 5.346371 3.584050 25 C 5.612064 3.472980 4.080598 6.529600 6.168962 26 C 6.158958 6.675963 8.318086 6.586648 4.723079 27 C 5.214417 5.678893 6.994723 5.425108 4.119273 28 C 7.350361 7.785773 9.413013 7.668708 5.971556 29 C 6.575385 6.946482 8.261481 6.692265 5.504192 30 C 7.531145 7.905148 9.390081 7.716532 6.299792 31 C 8.911611 9.227549 10.690936 9.029889 7.717184 32 H 1.093884 2.827335 2.628892 2.152375 2.111175 33 H 2.842756 1.091791 3.461501 4.175632 2.618886 34 H 2.743003 1.089171 2.866602 4.223858 3.054079 35 H 2.164646 4.179447 3.549324 1.090393 2.748819 36 H 2.171201 4.246900 2.712318 1.092620 3.446459 37 H 2.164334 4.705799 4.022623 1.092554 2.726861 38 H 3.222407 2.419338 2.720799 3.771882 3.750705 39 H 3.737926 3.885599 2.128408 3.606954 4.928018 40 H 5.167159 5.066204 3.424111 5.667729 6.473070 41 H 5.614704 5.714446 3.422377 5.379496 7.016638 42 H 4.981802 2.865565 3.745355 6.269509 5.555490 43 H 4.951031 5.405470 7.173811 5.815566 3.496365 44 H 6.468578 4.456012 4.879406 7.253664 7.021188 45 H 6.341024 6.897335 8.601454 6.865051 4.848797 46 H 4.564513 5.031238 6.130426 4.701210 3.713345 47 H 8.288519 8.712972 10.405927 8.628128 6.867542 48 H 7.040399 7.345961 8.495993 7.042660 6.136458 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791243 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129562 2.423753 0.000000 21 C 3.491746 4.159074 6.818428 4.215544 4.791836 22 C 6.646785 7.273689 1.367406 8.001181 8.542300 23 C 2.365359 2.384782 8.629911 1.386162 1.385113 24 C 7.890913 7.762453 1.475678 9.245007 9.135380 25 C 4.666023 4.190000 7.299460 5.279994 4.851676 26 C 9.115337 9.127112 2.510761 10.481134 10.494495 27 C 8.058949 7.517339 2.482093 9.366399 8.896051 28 C 10.301877 10.113321 3.780892 11.660629 11.493889 29 C 9.376006 8.681316 3.761776 10.665418 10.048656 30 C 10.420925 9.916521 4.270238 11.746669 11.294490 31 C 11.767725 11.135123 5.705981 13.078535 12.502766 32 H 2.754495 3.835485 4.311136 3.979361 4.804533 33 H 4.136650 4.474065 3.596610 5.461204 5.726615 34 H 2.925432 4.168172 4.666856 4.207788 5.167318 35 H 4.583825 3.832214 4.100551 5.607223 4.993691 36 H 3.406239 2.990247 5.353784 4.191228 3.845365 37 H 4.579307 4.618856 4.323584 5.545387 5.575191 38 H 3.999830 2.888765 4.900305 5.050718 4.202132 39 H 3.348938 1.083057 6.579411 3.865515 2.147203 40 H 2.151803 3.864852 8.640554 1.082387 3.408843 41 H 3.838073 2.163536 8.897346 3.398483 1.083084 42 H 3.389157 4.640238 7.065916 4.039953 5.153759 43 H 7.562922 8.310616 2.211319 8.906844 9.566121 44 H 5.551178 4.730273 8.029481 6.047663 5.283327 45 H 9.255984 9.530196 2.741044 10.622067 10.870147 46 H 7.278584 6.543945 2.668204 8.544014 7.914437 47 H 11.243190 11.149560 4.656573 12.609540 12.527850 48 H 9.700038 8.750858 4.629252 10.935692 10.086090 21 22 23 24 25 21 C 0.000000 22 C 6.867599 0.000000 23 C 4.793884 8.835899 0.000000 24 C 7.817042 2.539588 9.776620 0.000000 25 C 2.088615 7.704313 5.338429 7.997353 0.000000 26 C 8.938982 3.035937 11.084375 1.399933 9.195476 27 C 7.884333 3.763273 9.710503 1.399827 7.702812 28 C 9.965345 4.416112 12.180657 2.421252 10.009250 29 C 9.027928 4.946909 10.939513 2.420815 8.652445 30 C 10.007031 5.211785 12.117242 2.794780 9.764447 31 C 11.236836 6.623737 13.388223 4.230548 10.841822 32 H 4.831089 4.224014 4.836642 5.693117 5.969591 33 H 3.243408 3.829506 6.113351 4.585559 3.882366 34 H 2.647157 4.489154 5.156181 5.921528 4.135070 35 H 6.336589 4.874079 5.750369 4.904299 6.507986 36 H 6.022255 5.793402 4.349360 6.405494 6.493208 37 H 6.910318 4.662613 5.961442 5.391946 7.551022 38 H 3.710290 5.646814 5.099104 5.568649 3.194229 39 H 4.615825 7.252687 3.371002 7.380130 4.214215 40 H 4.697731 8.506237 2.160709 9.964712 6.002116 41 H 5.603631 9.413107 2.143075 9.806620 5.336306 42 H 1.080393 6.910503 4.872159 8.184726 3.148066 43 H 7.604655 1.079786 9.805179 2.944074 8.506714 44 H 3.132449 8.545025 5.901528 8.591593 1.080254 45 H 9.156172 2.749297 11.340010 2.161333 9.637433 46 H 7.197690 4.021171 8.793323 2.144979 6.899082 47 H 10.865019 5.081475 13.177759 3.404591 10.970340 48 H 9.296476 5.885198 11.079669 3.404221 8.682717 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807072 6.140806 8.074819 7.519129 8.387942 33 H 5.726487 4.789544 6.796228 6.025031 6.925648 34 H 6.986979 6.324527 8.191597 7.632524 8.477405 35 H 6.201693 4.737530 7.149396 5.917417 7.029260 36 H 7.666860 6.402968 8.731525 7.639916 8.721930 37 H 6.497229 5.641523 7.608489 6.888008 7.781195 38 H 6.926369 5.151327 7.762829 6.223386 7.459340 39 H 8.772894 6.957441 9.651440 8.028858 9.322696 40 H 11.143012 10.193608 12.371240 11.519825 12.545821 41 H 11.188309 9.440428 12.115211 10.514645 11.810814 42 H 9.238858 8.418582 10.348216 9.620594 10.523010 43 H 2.934092 4.300165 4.263563 5.301777 5.288123 44 H 9.792684 8.147035 10.498785 8.976990 10.127283 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238706 3.322212 0.000000 34 H 9.841008 2.599029 1.779351 0.000000 35 H 8.278139 3.058739 4.261113 4.720134 0.000000 36 H 10.008264 2.496811 4.737946 4.537820 1.776506 37 H 9.099709 2.478565 4.893226 4.857087 1.774729 38 H 8.624314 4.034606 2.557303 3.475648 3.466689 39 H 10.472475 4.285709 4.507758 4.622782 3.501512 40 H 13.904338 4.514563 6.141127 4.681951 6.487706 41 H 12.955681 5.777862 6.575284 6.168811 5.545227 42 H 11.801560 4.751547 3.639208 2.544056 6.733994 43 H 6.629019 5.160643 4.661188 5.263375 5.932398 44 H 11.108896 6.907172 4.771612 5.186597 7.116737 45 H 4.584771 6.835420 5.986975 7.042416 6.638843 46 H 4.601056 5.573720 4.243915 5.789911 3.927028 47 H 2.673484 8.952189 7.713044 9.050999 8.152397 48 H 2.675299 8.048725 6.475274 8.136760 6.159127 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969444 4.807581 0.000000 39 H 3.114194 4.662210 2.413463 0.000000 40 H 5.007822 6.207908 6.026120 4.947821 0.000000 41 H 4.500230 6.268665 4.752586 2.497634 4.296163 42 H 6.248682 7.041147 4.525517 5.267142 4.289688 43 H 6.833333 5.630719 6.634512 8.310806 9.344171 44 H 7.180106 8.307851 3.719395 4.592564 6.800043 45 H 7.953071 6.665731 7.481931 9.286327 11.196306 46 H 5.601842 5.076261 4.192872 5.928622 9.423377 47 H 9.703381 8.498849 8.809633 10.713144 13.283093 48 H 7.904860 7.330847 6.277437 7.993219 11.847320 41 42 43 44 45 41 H 0.000000 42 H 6.055505 0.000000 43 H 10.456079 7.579668 0.000000 44 H 5.570249 4.163438 9.350227 0.000000 45 H 11.633157 9.333733 2.299862 10.316077 0.000000 46 H 8.415314 7.800426 4.763207 7.314373 4.292756 47 H 13.169205 11.201612 4.722870 11.469480 2.457479 48 H 10.449457 9.983010 6.317882 8.884076 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833027 0.0629030 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410239526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988529619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3362 3146. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3347 2938. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000285 -0.000001904 -0.000001019 2 9 0.000000126 -0.000001311 -0.000000247 3 9 -0.000000030 0.000000958 -0.000000283 4 8 0.000000140 0.000001040 0.000000591 5 7 -0.000000129 -0.000000618 0.000001109 6 7 -0.000000239 -0.000000295 -0.000000795 7 7 -0.000000156 0.000000266 0.000002263 8 7 0.000000009 -0.000000553 0.000002731 9 7 -0.000000193 0.000001229 0.000000311 10 6 -0.000000106 0.000000194 -0.000000280 11 6 0.000000120 -0.000000301 -0.000000961 12 6 0.000000090 -0.000000693 0.000000642 13 6 -0.000000160 0.000000339 0.000000216 14 6 -0.000000038 0.000000771 -0.000001579 15 6 0.000000003 -0.000000510 -0.000001339 16 6 0.000000154 -0.000000202 -0.000000725 17 6 -0.000000142 0.000001234 0.000000058 18 6 0.000000274 -0.000000725 -0.000000548 19 6 -0.000000146 -0.000000160 -0.000000370 20 6 0.000000077 0.000001404 -0.000000027 21 6 0.000000130 -0.000000859 0.000002326 22 6 0.000000025 -0.000001735 -0.000001062 23 6 -0.000000199 0.000000640 -0.000000038 24 6 -0.000000025 -0.000000378 -0.000000614 25 6 0.000000293 0.000000290 0.000002659 26 6 -0.000000031 -0.000000917 -0.000000734 27 6 -0.000000015 0.000000520 0.000000043 28 6 0.000000143 -0.000000345 -0.000000675 29 6 -0.000000052 0.000000956 0.000000057 30 6 -0.000000104 0.000000381 0.000000043 31 6 0.000000164 0.000000837 0.000000172 32 1 0.000000040 -0.000000792 -0.000001221 33 1 0.000000087 -0.000000800 0.000000890 34 1 0.000000073 -0.000001436 0.000000390 35 1 -0.000000095 0.000001152 -0.000001478 36 1 -0.000000057 0.000000901 -0.000001752 37 1 0.000000030 0.000000363 -0.000002423 38 1 -0.000000100 0.000000893 0.000000949 39 1 -0.000000212 0.000001702 0.000000218 40 1 0.000000059 -0.000000711 -0.000000505 41 1 -0.000000168 0.000002136 0.000000127 42 1 0.000000082 -0.000001706 0.000001785 43 1 0.000000159 -0.000002272 -0.000001028 44 1 -0.000000070 0.000000856 0.000003346 45 1 0.000000107 -0.000001590 -0.000000984 46 1 -0.000000137 0.000000931 -0.000000042 47 1 0.000000030 -0.000000845 -0.000000632 48 1 -0.000000098 0.000001668 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003346 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000087 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= -2.73D-12 DEPred=-4.44D-11 R= 6.14D-02 Trust test= 6.14D-02 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.38884382D-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= 2.96486155D-03 Quartic linear search produced a step of -0.51320. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 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 0.000076 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.314571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716862 2.594894 2 9 0 -3.549012 -0.961879 1.776661 3 9 0 -6.994109 -0.947355 -1.385868 4 8 0 -0.814747 0.224934 -1.275974 5 7 0 -2.101907 2.015405 0.698688 6 7 0 1.550929 -1.060916 0.252291 7 7 0 -1.836211 2.723539 -0.423183 8 7 0 -3.642110 3.569123 0.631605 9 7 0 8.616254 1.014745 -1.665545 10 6 0 -1.510493 -0.227555 -0.142385 11 6 0 -0.881036 -1.589882 0.279219 12 6 0 -1.350830 0.812440 0.994247 13 6 0 -2.997670 -0.432030 -0.467445 14 6 0 -0.814497 -2.562922 -0.902289 15 6 0 0.484314 -1.420830 0.894333 16 6 0 -3.942818 -0.785177 0.493553 17 6 0 -3.470371 -0.263535 -1.768788 18 6 0 2.651577 -0.990969 1.079623 19 6 0 -5.287139 -0.963902 0.218982 20 6 0 -4.810636 -0.433411 -2.097503 21 6 0 -3.185554 2.525982 1.302948 22 6 0 2.407050 -1.309673 2.386694 23 6 0 -5.697941 -0.780526 -1.092147 24 6 0 3.945299 -0.575425 0.504096 25 6 0 -2.786477 3.642790 -0.416293 26 6 0 5.143792 -0.717362 1.213520 27 6 0 3.978008 -0.023380 -0.781864 28 6 0 6.346651 -0.308197 0.660817 29 6 0 5.176111 0.387202 -1.344903 30 6 0 6.366446 0.247972 -0.623227 31 6 0 7.610796 0.671968 -1.200508 32 1 0 -1.537709 -2.008202 1.047575 33 1 0 -0.294333 1.072322 1.085258 34 1 0 -1.710217 0.424355 1.946362 35 1 0 -0.148929 -2.172579 -1.672748 36 1 0 -1.807666 -2.710415 -1.333195 37 1 0 -0.435141 -3.531219 -0.567379 38 1 0 -0.997096 1.175218 -1.371437 39 1 0 -2.754327 0.001188 -2.537042 40 1 0 -5.985198 -1.234264 1.000762 41 1 0 -5.166145 -0.300257 -3.111877 42 1 0 -3.593498 2.113618 2.214423 43 1 0 3.090657 -1.315284 3.222509 44 1 0 -2.856930 4.391231 -1.192065 45 1 0 5.146232 -1.162921 2.202320 46 1 0 3.049903 0.079715 -1.331659 47 1 0 7.271347 -0.422558 1.214922 48 1 0 5.194724 0.816557 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605400 4.266534 6.290537 0.000000 5 N 5.066723 3.481430 6.087443 2.960044 0.000000 6 N 2.560455 5.323806 8.701387 3.096034 4.796482 7 N 5.960380 4.621180 6.403603 2.830842 1.353013 8 N 7.148890 4.674376 5.975338 4.776655 2.188781 9 N 9.351761 12.796465 15.735676 9.472030 11.021339 10 C 3.851076 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123270 6.368282 2.390936 3.829435 12 C 3.658200 2.931277 6.372474 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855205 14 C 3.924390 4.149420 6.405585 2.812790 5.018131 15 C 1.746808 4.154138 7.832643 3.017670 4.305175 16 C 5.227564 1.353762 3.587325 3.733146 3.357722 17 C 6.243756 3.614426 3.609843 2.744778 3.626941 18 C 2.535818 6.239713 9.955893 4.363790 5.637287 19 C 6.533471 2.333978 2.342982 4.863180 4.387721 20 C 7.389970 4.108542 2.353320 4.132246 4.599196 21 C 5.931039 3.538599 5.813682 4.191227 1.341681 22 C 1.716823 5.997314 10.136335 5.113720 5.851171 23 C 7.488397 3.588989 1.339461 4.989020 4.894464 24 C 3.983694 7.611404 11.107698 5.144635 6.581715 25 C 7.093362 5.156887 6.301879 4.038379 2.088110 26 C 4.710918 8.714457 12.415247 6.526078 7.761006 27 C 4.967477 8.005177 11.027506 4.824552 6.581341 28 C 6.084587 9.979807 13.511969 7.437809 8.762345 29 C 6.286458 9.364398 12.243242 5.993452 7.732843 30 C 6.762838 10.273243 13.435582 7.210836 8.751245 31 C 8.194578 11.665090 14.695572 8.437732 9.987411 32 H 2.779034 2.381533 6.067895 3.302794 4.077923 33 H 3.339747 3.899865 7.421089 2.562091 2.075130 34 H 3.327040 2.309028 6.395691 3.350386 2.059502 35 H 4.385498 4.992473 6.959883 2.519685 5.193943 36 H 4.792729 3.969996 5.478170 3.099263 5.152524 37 H 3.834291 4.668214 7.096925 3.841210 5.928413 38 H 5.211157 4.581482 6.361580 0.972319 2.492377 39 H 6.448614 4.490774 4.494517 2.324290 3.866868 40 H 6.940281 2.571228 2.606956 5.834925 5.072628 41 H 8.342753 5.191402 2.596015 4.751950 5.410384 42 H 5.805423 3.106814 5.822011 4.844735 2.128836 43 H 2.454235 6.804453 11.093918 6.153113 6.665275 44 H 8.042146 6.160203 6.756798 4.640645 3.128827 45 H 4.446118 8.707978 12.661337 7.039741 8.055941 46 H 4.891285 7.368327 10.096533 3.867778 5.866034 47 H 6.788081 10.848345 14.510092 8.485796 9.698869 48 H 7.106962 9.826715 12.352724 6.131586 7.994556 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609552 10.663839 12.730642 0.000000 10 C 3.197275 2.982263 4.422399 10.315732 0.000000 11 C 2.488973 4.473402 5.861999 10.038163 1.558814 12 C 3.532728 2.428374 3.602885 10.317857 1.548875 13 C 4.647932 3.362820 4.199099 11.764856 1.535959 14 C 3.030564 5.405563 6.924609 10.115400 2.552608 15 C 1.295926 4.929146 6.480435 8.866423 2.545181 16 C 5.505951 4.193958 4.366854 12.869799 2.575183 17 C 5.471200 3.661112 4.525555 12.154471 2.547077 18 C 1.378694 6.016331 7.784963 6.865582 4.404422 19 C 6.838838 5.091022 4.839907 14.169363 3.864693 20 C 6.810639 4.649396 4.983348 13.511666 3.841329 21 C 6.033572 2.199837 1.321850 12.262890 3.532249 22 C 2.313115 6.493648 7.967140 7.770314 4.786895 23 C 7.377821 5.257275 5.110500 14.437727 4.329266 24 C 2.456037 6.720779 8.646521 5.390158 5.504963 25 C 6.433114 1.322148 1.354853 11.768158 4.084450 26 C 3.735057 7.952298 9.793092 4.831895 6.808663 27 C 2.834902 6.440447 8.542258 4.834452 5.529400 28 C 4.871594 8.793504 10.714934 3.509022 7.898503 29 C 4.217822 7.448537 9.580826 3.511582 6.821631 30 C 5.066451 8.570416 10.619597 2.595381 7.905916 31 C 6.468037 9.698409 11.763420 1.159612 9.226413 32 H 3.327088 4.964031 5.975624 10.936279 2.141833 33 H 2.941008 2.716487 4.200884 9.325706 2.162367 34 H 3.963708 3.304068 3.917954 10.955840 2.197212 35 H 2.798408 5.327317 7.104893 9.326709 2.824710 36 H 4.063837 5.509699 6.830682 11.074537 2.769645 37 H 3.273947 6.411379 7.882707 10.188204 3.500171 38 H 3.758885 2.000149 4.091339 9.619186 1.934404 39 H 5.238671 3.566865 4.853724 11.448883 2.708104 40 H 7.575188 5.908123 5.357132 15.012317 4.726863 41 H 7.550849 5.240313 5.595394 13.920332 4.710303 42 H 6.355530 3.227542 2.150854 12.858449 3.921039 43 H 3.355244 7.340108 8.712082 7.736557 5.803124 44 H 7.158303 2.101010 2.148986 11.969077 4.924216 45 H 4.091360 8.411442 10.104175 5.634151 7.119308 46 H 2.461068 5.629320 7.798295 5.654205 4.722922 47 H 5.835867 9.773890 11.635176 3.488797 8.888252 48 H 4.850070 7.532967 9.721003 3.493038 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859423 4.490454 17 C 3.557834 3.644796 1.394750 3.618241 4.906228 18 C 3.671335 4.390766 5.883862 4.291000 2.217238 19 C 4.450755 4.387592 2.448620 4.880435 5.828769 20 C 4.735819 4.804303 2.438019 4.683213 6.161378 21 C 4.826920 2.529375 3.452453 6.031744 5.404833 22 C 3.915543 4.534747 6.174736 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202019 6.525057 24 C 4.936923 5.496853 7.012081 5.346374 3.584050 25 C 5.612067 3.472980 4.080610 6.529607 6.168960 26 C 6.158958 6.675963 8.318080 6.586649 4.723080 27 C 5.214416 5.678879 6.994708 5.425115 4.119272 28 C 7.350360 7.785769 9.413004 7.668710 5.971556 29 C 6.575383 6.946467 8.261463 6.692273 5.504191 30 C 7.531144 7.905137 9.390067 7.716537 6.299792 31 C 8.911609 9.227536 10.690919 9.029896 7.717183 32 H 1.093884 2.827329 2.628896 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175633 2.618884 34 H 2.743002 1.089171 2.866600 4.223855 3.054086 35 H 2.164646 4.179446 3.549309 1.090393 2.748823 36 H 2.171201 4.246903 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726855 38 H 3.222408 2.419338 2.720799 3.771888 3.750700 39 H 3.737920 3.885606 2.128408 3.606941 4.928008 40 H 5.167162 5.066203 3.424111 5.667724 6.473077 41 H 5.614697 5.714454 3.422377 5.379477 7.016629 42 H 4.981804 2.865564 3.745364 6.269511 5.555494 43 H 4.951031 5.405476 7.173816 5.815564 3.496365 44 H 6.468581 4.456012 4.879419 7.253672 7.021184 45 H 6.341024 6.897341 8.601453 6.865049 4.848797 46 H 4.564511 5.031219 6.130407 4.701220 3.713343 47 H 8.288519 8.712970 10.405920 8.628129 6.867543 48 H 7.040397 7.345941 8.495971 7.042671 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491754 4.159098 6.818424 4.215559 4.791865 22 C 6.646797 7.273686 1.367406 8.001192 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762438 1.475678 9.245005 9.135365 25 C 4.666031 4.190028 7.299447 5.280010 4.851712 26 C 9.115340 9.127098 2.510762 10.481136 10.494481 27 C 8.058939 7.517316 2.482092 9.366388 8.896027 28 C 10.301876 10.113303 3.780892 11.660628 11.493870 29 C 9.375994 8.681290 3.761776 10.665403 10.048628 30 C 10.420918 9.916498 4.270238 11.746660 11.294465 31 C 11.767715 11.135097 5.705981 13.078523 12.502738 32 H 2.754502 3.835485 4.311137 3.979366 4.804533 33 H 4.136649 4.474071 3.596607 5.461205 5.726621 34 H 2.925429 4.168174 4.666864 4.207788 5.167321 35 H 4.583813 3.832186 4.100559 5.607205 4.993660 36 H 3.406233 2.990242 5.353786 4.191216 3.845353 37 H 4.579314 4.618848 4.323577 5.545391 5.575181 38 H 3.999827 2.888770 4.900293 5.050717 4.202137 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897333 3.398483 1.083084 42 H 3.389164 4.640257 7.065917 4.039968 5.153784 43 H 7.562935 8.310614 2.211318 8.906858 9.566121 44 H 5.551186 4.730304 8.029464 6.047680 5.283367 45 H 9.255994 9.530186 2.741044 10.622075 10.870138 46 H 7.278570 6.543919 2.668203 8.543998 7.914410 47 H 11.243192 11.149544 4.656573 12.609541 12.527833 48 H 9.700021 8.750828 4.629251 10.935672 10.086057 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793910 8.835904 0.000000 24 C 7.817030 2.539588 9.776612 0.000000 25 C 2.088616 7.704307 5.338458 7.997329 0.000000 26 C 8.938975 3.035939 11.084370 1.399933 9.195455 27 C 7.884307 3.763272 9.710485 1.399827 7.702772 28 C 9.965331 4.416114 12.180647 2.421252 10.009220 29 C 9.027898 4.946908 10.939492 2.420815 8.652397 30 C 10.007007 5.211785 12.117225 2.794780 9.764406 31 C 11.236807 6.623737 13.388203 4.230548 10.841774 32 H 4.831090 4.224015 4.836644 5.693118 5.969593 33 H 3.243405 3.829505 6.113356 4.585553 3.882363 34 H 2.647156 4.489168 5.156183 5.921533 4.135070 35 H 6.336587 4.874085 5.750343 4.904309 6.507984 36 H 6.022265 5.793399 4.349346 6.405499 6.493227 37 H 6.910324 4.662603 5.961439 5.391941 7.551028 38 H 3.710290 5.646808 5.099106 5.568630 3.194229 39 H 4.615849 7.252678 3.371002 7.380108 4.214246 40 H 4.697742 8.506252 2.160709 9.964714 6.002127 41 H 5.603664 9.413102 2.143075 9.806600 5.336348 42 H 1.080393 6.910512 4.872182 8.184719 3.148067 43 H 7.604661 1.079786 9.805186 2.944074 8.506708 44 H 3.132449 8.545017 5.901559 8.591563 1.080254 45 H 9.156175 2.749300 11.340010 2.161333 9.637421 46 H 7.197659 4.021169 8.793301 2.144979 6.899038 47 H 10.865009 5.081477 13.177751 3.404591 10.970312 48 H 9.296437 5.885197 11.079642 3.404221 8.682661 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140806 8.074820 7.519128 8.387942 33 H 5.726484 4.789530 6.796223 6.025017 6.925637 34 H 6.986989 6.324522 8.191604 7.632517 8.477405 35 H 6.201700 4.737545 7.149405 5.917432 7.029273 36 H 7.666862 6.402979 8.731530 7.639928 8.721939 37 H 6.497221 5.641526 7.608485 6.888012 7.781195 38 H 6.926352 5.151300 7.762808 6.223355 7.459313 39 H 8.772874 6.957412 9.651415 8.028826 9.322666 40 H 11.143019 10.193600 12.371243 11.519815 12.545816 41 H 11.188290 9.440400 12.115187 10.514612 11.810783 42 H 9.238857 8.418563 10.348209 9.620570 10.522993 43 H 2.934094 4.300163 4.263564 5.301776 5.288123 44 H 9.792656 8.146989 10.498747 8.976935 10.127233 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238694 3.322203 0.000000 34 H 9.841006 2.599021 1.779351 0.000000 35 H 8.278151 3.058740 4.261117 4.720132 0.000000 36 H 10.008274 2.496807 4.737951 4.537816 1.776506 37 H 9.099711 2.478571 4.893222 4.857086 1.774729 38 H 8.624284 4.034606 2.557305 3.475648 3.466687 39 H 10.472443 4.285707 4.507766 4.622786 3.501481 40 H 13.904330 4.514569 6.141126 4.681949 6.487691 41 H 12.955647 5.777860 6.575292 6.168816 5.545191 42 H 11.801539 4.751547 3.639203 2.544054 6.733992 43 H 6.629020 5.160644 4.661187 5.263391 5.932404 44 H 11.108838 6.907176 4.771610 5.186596 7.116736 45 H 4.584772 6.835423 5.986977 7.042433 6.638848 46 H 4.601056 5.573718 4.243897 5.789899 3.927046 47 H 2.673484 8.952192 7.713040 9.051009 8.152405 48 H 2.675299 8.048724 6.475257 8.136749 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807583 0.000000 39 H 3.114194 4.662199 2.413472 0.000000 40 H 5.007809 6.207915 6.026118 4.947820 0.000000 41 H 4.500217 6.268651 4.752593 2.497633 4.296163 42 H 6.248686 7.041152 4.525516 5.267161 4.289699 43 H 6.833330 5.630708 6.634505 8.310798 9.344190 44 H 7.180129 8.307859 3.719395 4.592600 6.800056 45 H 7.953069 6.665718 7.481919 9.286310 11.196320 46 H 5.601856 5.076268 4.192840 5.928592 9.423364 47 H 9.703384 8.498843 8.809613 10.713120 13.283099 48 H 7.904875 7.330856 6.277402 7.993184 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055533 0.000000 43 H 10.456075 7.579679 0.000000 44 H 5.570298 4.163438 9.350218 0.000000 45 H 11.633143 9.333742 2.299867 10.316059 0.000000 46 H 8.415284 7.800399 4.763205 7.314324 4.292755 47 H 13.169182 11.201609 4.722873 11.469444 2.457479 48 H 10.449419 9.982978 6.317881 8.884011 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833007 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409188058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987478508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 1743. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000062 -0.000001765 -0.000001212 2 9 0.000000063 -0.000001293 -0.000000472 3 9 -0.000000124 0.000000948 -0.000000250 4 8 -0.000000089 0.000000736 0.000000225 5 7 0.000000053 -0.000000335 0.000001888 6 7 0.000000017 -0.000000200 -0.000000694 7 7 -0.000000064 0.000000307 0.000002036 8 7 0.000000055 -0.000000608 0.000002715 9 7 -0.000000051 0.000001147 0.000000356 10 6 0.000000028 0.000000021 0.000000058 11 6 0.000000049 -0.000000182 -0.000001018 12 6 0.000000051 -0.000000768 0.000000686 13 6 -0.000000006 0.000000264 -0.000000135 14 6 -0.000000046 0.000000656 -0.000001686 15 6 0.000000106 -0.000000630 -0.000000979 16 6 0.000000045 -0.000000452 -0.000000155 17 6 -0.000000057 0.000001301 0.000000098 18 6 0.000000010 -0.000000752 -0.000000857 19 6 -0.000000025 -0.000000210 -0.000000406 20 6 -0.000000199 0.000001468 0.000000022 21 6 0.000000035 -0.000001055 0.000001913 22 6 0.000000147 -0.000001734 -0.000000934 23 6 0.000000071 0.000000756 -0.000000173 24 6 0.000000035 -0.000000348 -0.000000560 25 6 -0.000000061 0.000000374 0.000002796 26 6 0.000000093 -0.000000793 -0.000000723 27 6 -0.000000019 0.000000501 -0.000000116 28 6 -0.000000001 -0.000000379 -0.000000638 29 6 0.000000131 0.000000892 0.000000183 30 6 0.000000023 0.000000473 -0.000000155 31 6 -0.000000285 0.000000808 0.000000238 32 1 0.000000070 -0.000000832 -0.000001282 33 1 0.000000068 -0.000000774 0.000000829 34 1 0.000000107 -0.000001393 0.000000456 35 1 -0.000000054 0.000001160 -0.000001441 36 1 -0.000000077 0.000000937 -0.000001774 37 1 -0.000000030 0.000000375 -0.000002417 38 1 -0.000000079 0.000001009 0.000000927 39 1 -0.000000105 0.000001807 0.000000200 40 1 0.000000081 -0.000000765 -0.000000513 41 1 -0.000000150 0.000002206 0.000000142 42 1 0.000000116 -0.000001554 0.000001730 43 1 0.000000173 -0.000002277 -0.000000998 44 1 -0.000000082 0.000000823 0.000003299 45 1 0.000000109 -0.000001541 -0.000000977 46 1 -0.000000104 0.000000908 -0.000000045 47 1 0.000000041 -0.000000837 -0.000000595 48 1 -0.000000128 0.000001600 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000000917 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 0.000000067 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.59D-11 DEPred=-2.31D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.08234259D-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= 2.96486177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 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0.00000 1.20920 D48 -3.05982 -0.00000 0.00000 -0.00001 -0.00001 -3.05983 D49 0.07817 -0.00000 0.00000 -0.00002 -0.00002 0.07815 D50 1.16152 -0.00000 0.00000 -0.00001 -0.00001 1.16151 D51 -1.98367 -0.00000 0.00000 -0.00002 -0.00002 -1.98369 D52 -0.95684 -0.00000 0.00000 -0.00001 -0.00001 -0.95685 D53 2.18115 -0.00000 0.00000 -0.00002 -0.00002 2.18113 D54 1.11782 0.00000 0.00000 0.00001 0.00001 1.11783 D55 -0.98361 0.00000 0.00000 0.00001 0.00001 -0.98360 D56 -3.07332 0.00000 0.00000 0.00001 0.00001 -3.07330 D57 -1.06847 0.00000 0.00000 0.00001 0.00001 -1.06846 D58 3.11329 0.00000 0.00000 0.00001 0.00001 3.11330 D59 1.02359 0.00000 0.00000 0.00001 0.00001 1.02360 D60 -3.12315 -0.00000 0.00000 0.00001 0.00001 -3.12314 D61 1.05861 -0.00000 0.00000 0.00001 0.00001 1.05862 D62 -1.03110 -0.00000 0.00000 0.00001 0.00001 -1.03109 D63 1.92894 -0.00000 0.00000 -0.00001 -0.00001 1.92892 D64 -1.21814 -0.00000 0.00000 -0.00001 -0.00001 -1.21815 D65 -2.17668 -0.00000 0.00000 -0.00001 -0.00001 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3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93238 -0.00000 0.00000 -0.00001 -0.00001 -2.93239 D90 0.21103 -0.00000 0.00000 -0.00001 -0.00001 0.21102 D91 0.22474 -0.00000 0.00000 -0.00001 -0.00001 0.22472 D92 -2.91504 -0.00000 0.00000 -0.00001 -0.00001 -2.91505 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 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=-2.496493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716843 2.594891 2 9 0 -3.548995 -0.961917 1.776658 3 9 0 -6.994118 -0.947339 -1.385841 4 8 0 -0.814755 0.224938 -1.275982 5 7 0 -2.101916 2.015404 0.698687 6 7 0 1.550936 -1.060912 0.252286 7 7 0 -1.836225 2.723539 -0.423185 8 7 0 -3.642139 3.569102 0.631594 9 7 0 8.616275 1.014712 -1.665537 10 6 0 -1.510494 -0.227554 -0.142390 11 6 0 -0.881030 -1.589879 0.279208 12 6 0 -1.350832 0.812441 0.994243 13 6 0 -2.997672 -0.432032 -0.467444 14 6 0 -0.814484 -2.562912 -0.902305 15 6 0 0.484318 -1.420823 0.894326 16 6 0 -3.942812 -0.785197 0.493557 17 6 0 -3.470384 -0.263512 -1.768779 18 6 0 2.651580 -0.990960 1.079623 19 6 0 -5.287135 -0.963918 0.218993 20 6 0 -4.810652 -0.433381 -2.097485 21 6 0 -3.185572 2.525967 1.302941 22 6 0 2.407048 -1.309656 2.386694 23 6 0 -5.697947 -0.780516 -1.092129 24 6 0 3.945306 -0.575423 0.504097 25 6 0 -2.786502 3.642779 -0.416300 26 6 0 5.143793 -0.717346 1.213533 27 6 0 3.978023 -0.023401 -0.781872 28 6 0 6.346656 -0.308189 0.660831 29 6 0 5.176130 0.387173 -1.344910 30 6 0 6.366460 0.247957 -0.623223 31 6 0 7.610814 0.671943 -1.200502 32 1 0 -1.537701 -2.008208 1.047561 33 1 0 -0.294336 1.072328 1.085251 34 1 0 -1.710215 0.424354 1.946359 35 1 0 -0.148908 -2.172565 -1.672757 36 1 0 -1.807650 -2.710398 -1.333220 37 1 0 -0.435134 -3.531212 -0.567398 38 1 0 -0.997102 1.175223 -1.371441 39 1 0 -2.754347 0.001228 -2.537033 40 1 0 -5.985187 -1.234295 1.000774 41 1 0 -5.166170 -0.300206 -3.111853 42 1 0 -3.593515 2.113600 2.214415 43 1 0 3.090652 -1.315263 3.222512 44 1 0 -2.856961 4.391218 -1.192073 45 1 0 5.146228 -1.162887 2.202341 46 1 0 3.049922 0.079684 -1.331675 47 1 0 7.271348 -0.422540 1.214945 48 1 0 5.194749 0.816510 -2.340218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442993 0.000000 3 F 8.743265 4.676589 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066710 3.481451 6.087426 2.960045 0.000000 6 N 2.560455 5.323796 8.701397 3.096047 4.796490 7 N 5.960370 4.621199 6.403586 2.830842 1.353013 8 N 7.148878 4.674396 5.975287 4.776649 2.188782 9 N 9.351761 12.796467 15.735700 9.472055 11.021368 10 C 3.851068 2.894395 5.668721 1.404932 2.467397 11 C 2.836570 3.123256 6.368288 2.390935 3.829437 12 C 3.658187 2.931287 6.372465 2.405506 1.448654 13 C 5.009051 2.370808 4.132866 2.418775 2.855202 14 C 3.924396 4.149407 6.405604 2.812782 5.018130 15 C 1.746808 4.154121 7.832647 3.017674 4.305175 16 C 5.227546 1.353762 3.587325 3.733146 3.357728 17 C 6.243755 3.614426 3.609843 2.744776 3.626920 18 C 2.535818 6.239698 9.955898 4.363801 5.637291 19 C 6.533454 2.333978 2.342981 4.863179 4.387720 20 C 7.389967 4.108542 2.353320 4.132245 4.599172 21 C 5.931026 3.538619 5.813642 4.191223 1.341681 22 C 1.716823 5.997292 10.136332 5.113726 5.851166 23 C 7.488388 3.588989 1.339461 4.989019 4.894449 24 C 3.983694 7.611395 11.107708 5.144651 6.581727 25 C 7.093351 5.156907 6.301843 4.038375 2.088110 26 C 4.710917 8.714442 12.415254 6.526092 7.761011 27 C 4.967478 8.005179 11.027526 4.824576 6.581370 28 C 6.084587 9.979797 13.511981 7.437827 8.762356 29 C 6.286459 9.364403 12.243265 5.993477 7.732876 30 C 6.762838 10.273241 13.435601 7.210858 8.751268 31 C 8.194578 11.665090 14.695594 8.437755 9.987438 32 H 2.779033 2.381515 6.067898 3.302793 4.077928 33 H 3.339737 3.899872 7.421081 2.562094 2.075131 34 H 3.327024 2.309039 6.395681 3.350387 2.059503 35 H 4.385498 4.992467 6.959914 2.519684 5.193945 36 H 4.792736 3.969989 5.478193 3.099245 5.152518 37 H 3.834305 4.668191 7.096938 3.841206 5.928413 38 H 5.211150 4.581490 6.361578 0.972319 2.492377 39 H 6.448618 4.490774 4.494518 2.324288 3.866841 40 H 6.940260 2.571229 2.606956 5.834925 5.072632 41 H 8.342755 5.191403 2.596015 4.751949 5.410353 42 H 5.805410 3.106835 5.821967 4.844731 2.128836 43 H 2.454235 6.804429 11.093912 6.153118 6.665267 44 H 8.042136 6.160222 6.756760 4.640639 3.128827 45 H 4.446116 8.707956 12.661340 7.039752 8.055935 46 H 4.891287 7.368336 10.096557 3.867806 5.866073 47 H 6.788080 10.848331 14.510101 8.485812 9.698874 48 H 7.106963 9.826726 12.352752 6.131614 7.994598 6 7 8 9 10 6 N 0.000000 7 N 5.123591 0.000000 8 N 6.967706 2.255851 0.000000 9 N 7.609552 10.663877 12.730688 0.000000 10 C 3.197281 2.982263 4.422392 10.315748 0.000000 11 C 2.488973 4.473402 5.861994 10.038164 1.558813 12 C 3.532734 2.428374 3.602884 10.317876 1.548875 13 C 4.647939 3.362817 4.199082 11.764874 1.535959 14 C 3.030560 5.405559 6.924599 10.115391 2.552606 15 C 1.295926 4.929147 6.480434 8.866423 2.545181 16 C 5.505950 4.193966 4.366849 12.869810 2.575182 17 C 5.471216 3.661088 4.525507 12.154499 2.547077 18 C 1.378694 6.016338 7.784972 6.865582 4.404425 19 C 6.838839 5.091022 4.839888 14.169377 3.864692 20 C 6.810655 4.649370 4.983289 13.511696 3.841329 21 C 6.033579 2.199837 1.321850 12.262926 3.532243 22 C 2.313115 6.493647 7.967140 7.770313 4.786893 23 C 7.377830 5.257260 5.110455 14.437749 4.329265 24 C 2.456037 6.720796 8.646540 5.390157 5.504971 25 C 6.433124 1.322148 1.354853 11.768205 4.084446 26 C 3.735058 7.952307 9.793104 4.831894 6.808668 27 C 2.834901 6.440482 8.542296 4.834452 5.529415 28 C 4.871594 8.793520 10.714955 3.509021 7.898510 29 C 4.217821 7.448577 9.580871 3.511582 6.821648 30 C 5.066451 8.570447 10.619633 2.595380 7.905929 31 C 6.468037 9.698443 11.763462 1.159612 9.226427 32 H 3.327087 4.964034 5.975623 10.936278 2.141834 33 H 2.941015 2.716487 4.200889 9.325725 2.162368 34 H 3.963711 3.304068 3.917954 10.955853 2.197213 35 H 2.798398 5.327316 7.104888 9.326694 2.824714 36 H 4.063832 5.509687 6.830663 11.074524 2.769638 37 H 3.273948 6.411377 7.882697 10.188196 3.500170 38 H 3.758894 2.000149 4.091335 9.619214 1.934404 39 H 5.238692 3.566830 4.853669 11.448917 2.708104 40 H 7.575186 5.908130 5.357125 15.012327 4.726863 41 H 7.550869 5.240277 5.595321 13.920368 4.710304 42 H 6.355537 3.227542 2.150853 12.858482 3.921034 43 H 3.355244 7.340105 8.712080 7.736557 5.803121 44 H 7.158313 2.101010 2.148986 11.969131 4.924212 45 H 4.091361 8.411441 10.104175 5.634150 7.119309 46 H 2.461067 5.629365 7.798342 5.654205 4.722943 47 H 5.835867 9.773902 11.635192 3.488796 8.888258 48 H 4.850069 7.533018 9.721060 3.493039 7.133078 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081569 0.000000 15 C 1.507025 2.892270 3.867348 2.493820 0.000000 16 C 3.173006 3.085692 1.393390 3.859422 4.490447 17 C 3.557844 3.644786 1.394750 3.618262 4.906237 18 C 3.671335 4.390768 5.883865 4.290998 2.217237 19 C 4.450754 4.387590 2.448620 4.880440 5.828765 20 C 4.735830 4.804291 2.438019 4.683238 6.161387 21 C 4.826917 2.529375 3.452437 6.031737 5.404832 22 C 3.915543 4.534741 6.174733 4.771418 2.436475 23 C 5.073295 5.078176 2.793414 5.202037 6.525059 24 C 4.936923 5.496861 7.012089 5.346370 3.584050 25 C 5.612064 3.472980 4.080599 6.529598 6.168960 26 C 6.158959 6.675964 8.318085 6.586649 4.723080 27 C 5.214417 5.678900 6.994724 5.425103 4.119272 28 C 7.350361 7.785775 9.413012 7.668708 5.971556 29 C 6.575384 6.946489 8.261482 6.692260 5.504192 30 C 7.531144 7.905152 9.390081 7.716529 6.299792 31 C 8.911610 9.227553 10.690936 9.029886 7.717183 32 H 1.093884 2.827335 2.628895 2.152375 2.111175 33 H 2.842756 1.091791 3.461500 4.175632 2.618885 34 H 2.743004 1.089171 2.866598 4.223858 3.054084 35 H 2.164646 4.179446 3.549323 1.090393 2.748819 36 H 2.171201 4.246900 2.712319 1.092620 3.446459 37 H 2.164334 4.705799 4.022625 1.092554 2.726861 38 H 3.222406 2.419337 2.720801 3.771881 3.750701 39 H 3.737934 3.885593 2.128408 3.606968 4.928022 40 H 5.167157 5.066204 3.424111 5.667725 6.473069 41 H 5.614711 5.714439 3.422377 5.379509 7.016643 42 H 4.981803 2.865565 3.745349 6.269508 5.555493 43 H 4.951031 5.405468 7.173811 5.815568 3.496365 44 H 6.468577 4.456012 4.879408 7.253661 7.021184 45 H 6.341025 6.897333 8.601454 6.865055 4.848798 46 H 4.564512 5.031248 6.130427 4.701202 3.713344 47 H 8.288519 8.712972 10.405926 8.628129 6.867543 48 H 7.040397 7.345970 8.495993 7.042653 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791245 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129564 2.423753 0.000000 21 C 3.491750 4.159059 6.818430 4.215543 4.791818 22 C 6.646784 7.273691 1.367406 8.001182 8.542302 23 C 2.365359 2.384782 8.629913 1.386162 1.385113 24 C 7.890913 7.762455 1.475678 9.245008 9.135382 25 C 4.666032 4.189988 7.299456 5.280002 4.851664 26 C 9.115336 9.127113 2.510762 10.481134 10.494497 27 C 8.058950 7.517340 2.482093 9.366400 8.896051 28 C 10.301876 10.113321 3.780892 11.660629 11.493890 29 C 9.376007 8.681316 3.761776 10.665418 10.048656 30 C 10.420925 9.916521 4.270238 11.746669 11.294490 31 C 11.767725 11.135123 5.705981 13.078535 12.502765 32 H 2.754494 3.835492 4.311136 3.979362 4.804540 33 H 4.136650 4.474062 3.596611 5.461203 5.726612 34 H 2.925429 4.168165 4.666862 4.207784 5.167310 35 H 4.583820 3.832219 4.100551 5.607220 4.993697 36 H 3.406234 2.990259 5.353784 4.191226 3.845378 37 H 4.579304 4.618866 4.323582 5.545387 5.575203 38 H 3.999833 2.888764 4.900300 5.050721 4.202131 39 H 3.348938 1.083057 6.579413 3.865515 2.147203 40 H 2.151803 3.864852 8.640554 1.082387 3.408843 41 H 3.838073 2.163536 8.897350 3.398483 1.083084 42 H 3.389157 4.640222 7.065922 4.039948 5.153739 43 H 7.562921 8.310617 2.211319 8.906844 9.566122 44 H 5.551188 4.730263 8.029475 6.047672 5.283316 45 H 9.255984 9.530198 2.741044 10.622067 10.870149 46 H 7.278586 6.543946 2.668204 8.544015 7.914437 47 H 11.243189 11.149561 4.656573 12.609540 12.527851 48 H 9.700039 8.750858 4.629252 10.935693 10.086089 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793873 8.835901 0.000000 24 C 7.817045 2.539588 9.776621 0.000000 25 C 2.088615 7.704307 5.338426 7.997349 0.000000 26 C 8.938982 3.035937 11.084377 1.399934 9.195468 27 C 7.884340 3.763273 9.710504 1.399827 7.702812 28 C 9.965346 4.416113 12.180658 2.421252 10.009242 29 C 9.027935 4.946909 10.939513 2.420815 8.652444 30 C 10.007035 5.211785 12.117242 2.794780 9.764443 31 C 11.236840 6.623737 13.388223 4.230547 10.841818 32 H 4.831091 4.224014 4.836647 5.693117 5.969593 33 H 3.243409 3.829501 6.113348 4.585563 3.882366 34 H 2.647157 4.489159 5.156174 5.921536 4.135070 35 H 6.336585 4.874081 5.750371 4.904299 6.507980 36 H 6.022253 5.793403 4.349366 6.405493 6.493208 37 H 6.910318 4.662614 5.961449 5.391942 7.551020 38 H 3.710286 5.646808 5.099105 5.568644 3.194225 39 H 4.615806 7.252689 3.371002 7.380131 4.214194 40 H 4.697736 8.506237 2.160709 9.964712 6.002128 41 H 5.603608 9.413110 2.143075 9.806622 5.336286 42 H 1.080393 6.910508 4.872143 8.184733 3.148066 43 H 7.604656 1.079786 9.805180 2.944075 8.506707 44 H 3.132449 8.545018 5.901527 8.591586 1.080254 45 H 9.156170 2.749297 11.340012 2.161333 9.637422 46 H 7.197700 4.021172 8.793323 2.144979 6.899087 47 H 10.865018 5.081475 13.177760 3.404591 10.970330 48 H 9.296485 5.885199 11.079668 3.404221 8.682720 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720736 3.722355 2.454244 2.455531 1.435769 32 H 6.807072 6.140805 8.074819 7.519128 8.387941 33 H 5.726486 4.789553 6.796229 6.025041 6.925653 34 H 6.986984 6.324538 8.191604 7.632534 8.477414 35 H 6.201695 4.737525 7.149397 5.917413 7.029258 36 H 7.666861 6.402964 8.731526 7.639912 8.721928 37 H 6.497229 5.641515 7.608488 6.888000 7.781190 38 H 6.926363 5.151326 7.762823 6.223385 7.459336 39 H 8.772896 6.957442 9.651441 8.028858 9.322696 40 H 11.143012 10.193608 12.371240 11.519826 12.545821 41 H 11.188312 9.440429 12.115212 10.514644 11.810814 42 H 9.238863 8.418592 10.348221 9.620604 10.523018 43 H 2.934092 4.300166 4.263563 5.301778 5.288124 44 H 9.792673 8.147032 10.498773 8.976986 10.127275 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238712 3.322210 0.000000 34 H 9.841017 2.599030 1.779351 0.000000 35 H 8.278136 3.058740 4.261114 4.720134 0.000000 36 H 10.008262 2.496810 4.737946 4.537819 1.776506 37 H 9.099703 2.478566 4.893225 4.857089 1.774729 38 H 8.624310 4.034606 2.557304 3.475648 3.466686 39 H 10.472474 4.285717 4.507755 4.622775 3.501522 40 H 13.904338 4.514561 6.141126 4.681948 6.487701 41 H 12.955681 5.777871 6.575280 6.168802 5.545236 42 H 11.801568 4.751550 3.639209 2.544056 6.733991 43 H 6.629020 5.160643 4.661182 5.263379 5.932400 44 H 11.108888 6.907174 4.771612 5.186597 7.116731 45 H 4.584771 6.835422 5.986970 7.042420 6.638848 46 H 4.601056 5.573718 4.243929 5.789923 3.927019 47 H 2.673483 8.952190 7.713043 9.051004 8.152399 48 H 2.675299 8.048724 6.475287 8.136772 6.159119 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969446 4.807580 0.000000 39 H 3.114212 4.662225 2.413458 0.000000 40 H 5.007816 6.207905 6.026124 4.947821 0.000000 41 H 4.500247 6.268681 4.752584 2.497634 4.296163 42 H 6.248679 7.041148 4.525514 5.267123 4.289688 43 H 6.833334 5.630720 6.634505 8.310807 9.344171 44 H 7.180106 8.307849 3.719391 4.592544 6.800057 45 H 7.953075 6.665735 7.481923 9.286329 11.196306 46 H 5.601835 5.076248 4.192874 5.928623 9.423378 47 H 9.703383 8.498850 8.809626 10.713145 13.283092 48 H 7.904854 7.330836 6.277438 7.993218 11.847321 41 42 43 44 45 41 H 0.000000 42 H 6.055480 0.000000 43 H 10.456081 7.579673 0.000000 44 H 5.570230 4.163438 9.350218 0.000000 45 H 11.633161 9.333735 2.299861 10.316063 0.000000 46 H 8.415314 7.800437 4.763208 7.314375 4.292756 47 H 13.169207 11.201616 4.722870 11.469466 2.457478 48 H 10.449456 9.983021 6.317884 8.884076 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833029 0.0629030 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412170810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990460867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3163 2914. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000312 -0.000001944 -0.000001037 2 9 0.000000110 -0.000001300 -0.000000227 3 9 -0.000000028 0.000000935 -0.000000289 4 8 0.000000061 0.000001112 0.000000550 5 7 -0.000000100 -0.000000579 0.000001108 6 7 -0.000000207 -0.000000268 -0.000000821 7 7 -0.000000072 0.000000329 0.000002247 8 7 -0.000000004 -0.000000537 0.000002830 9 7 -0.000000155 0.000001174 0.000000311 10 6 -0.000000102 0.000000143 -0.000000301 11 6 0.000000095 -0.000000307 -0.000001020 12 6 0.000000079 -0.000000732 0.000000685 13 6 -0.000000122 0.000000370 0.000000203 14 6 -0.000000054 0.000000731 -0.000001604 15 6 -0.000000011 -0.000000508 -0.000001216 16 6 0.000000149 -0.000000223 -0.000000735 17 6 -0.000000124 0.000001218 0.000000080 18 6 0.000000291 -0.000000800 -0.000000526 19 6 -0.000000136 -0.000000152 -0.000000358 20 6 0.000000074 0.000001403 -0.000000040 21 6 0.000000062 -0.000000816 0.000002324 22 6 0.000000000 -0.000001641 -0.000001058 23 6 -0.000000182 0.000000669 -0.000000049 24 6 0.000000010 -0.000000403 -0.000000558 25 6 0.000000263 0.000000206 0.000002601 26 6 -0.000000036 -0.000000894 -0.000000681 27 6 -0.000000051 0.000000529 -0.000000032 28 6 0.000000135 -0.000000394 -0.000000588 29 6 -0.000000122 0.000000988 -0.000000014 30 6 -0.000000064 0.000000346 0.000000068 31 6 0.000000163 0.000000943 0.000000126 32 1 0.000000065 -0.000000789 -0.000001253 33 1 0.000000054 -0.000000760 0.000000872 34 1 0.000000080 -0.000001444 0.000000435 35 1 -0.000000103 0.000001141 -0.000001461 36 1 -0.000000056 0.000000905 -0.000001761 37 1 0.000000012 0.000000355 -0.000002421 38 1 -0.000000069 0.000000873 0.000000971 39 1 -0.000000227 0.000001677 0.000000195 40 1 0.000000055 -0.000000712 -0.000000493 41 1 -0.000000161 0.000002124 0.000000121 42 1 0.000000100 -0.000001699 0.000001778 43 1 0.000000160 -0.000002283 -0.000001043 44 1 -0.000000077 0.000000851 0.000003347 45 1 0.000000106 -0.000001585 -0.000001013 46 1 -0.000000108 0.000000943 -0.000000038 47 1 0.000000042 -0.000000863 -0.000000618 48 1 -0.000000109 0.000001667 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003347 RMS 0.000000924 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 0.000000080 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= 5.91D-12 DEPred=-2.50D-11 R=-2.37D-01 Trust test=-2.37D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.25128907D-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= 2.96486151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12275 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83085 0.00000 0.00000 -0.00000 -0.00000 -2.83085 D6 -0.74549 -0.00000 0.00000 -0.00001 -0.00001 -0.74550 D7 1.36991 0.00000 0.00000 -0.00000 -0.00000 1.36991 D8 3.03580 0.00000 0.00000 0.00001 0.00001 3.03581 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 -0.00000 0.00000 -0.00000 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0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000023 0.000004 NO Predicted change in Energy=-2.690887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716856 2.594898 2 9 0 -3.549017 -0.961881 1.776659 3 9 0 -6.994106 -0.947361 -1.385877 4 8 0 -0.814745 0.224938 -1.275968 5 7 0 -2.101909 2.015405 0.698692 6 7 0 1.550929 -1.060917 0.252292 7 7 0 -1.836208 2.723541 -0.423177 8 7 0 -3.642110 3.569124 0.631607 9 7 0 8.616252 1.014740 -1.665554 10 6 0 -1.510494 -0.227554 -0.142382 11 6 0 -0.881037 -1.589881 0.279221 12 6 0 -1.350833 0.812439 0.994251 13 6 0 -2.997670 -0.432029 -0.467446 14 6 0 -0.814496 -2.562920 -0.902287 15 6 0 0.484313 -1.420829 0.894335 16 6 0 -3.942820 -0.785178 0.493550 17 6 0 -3.470369 -0.263535 -1.768789 18 6 0 2.651577 -0.990967 1.079625 19 6 0 -5.287140 -0.963905 0.218977 20 6 0 -4.810633 -0.433414 -2.097507 21 6 0 -3.185556 2.525982 1.302951 22 6 0 2.407050 -1.309668 2.386696 23 6 0 -5.697939 -0.780530 -1.092153 24 6 0 3.945299 -0.575425 0.504095 25 6 0 -2.786473 3.642793 -0.416288 26 6 0 5.143792 -0.717360 1.213519 27 6 0 3.978007 -0.023384 -0.781866 28 6 0 6.346650 -0.308196 0.660814 29 6 0 5.176109 0.387197 -1.344907 30 6 0 6.366445 0.247970 -0.623232 31 6 0 7.610795 0.671964 -1.200514 32 1 0 -1.537709 -2.008202 1.047577 33 1 0 -0.294336 1.072321 1.085266 34 1 0 -1.710223 0.424353 1.946365 35 1 0 -0.148925 -2.172576 -1.672745 36 1 0 -1.807664 -2.710411 -1.333196 37 1 0 -0.435141 -3.531218 -0.567378 38 1 0 -0.997093 1.175222 -1.371429 39 1 0 -2.754324 0.001189 -2.537042 40 1 0 -5.985201 -1.234268 1.000755 41 1 0 -5.166140 -0.300260 -3.111882 42 1 0 -3.593504 2.113616 2.214423 43 1 0 3.090657 -1.315276 3.222511 44 1 0 -2.856923 4.391236 -1.192058 45 1 0 5.146233 -1.162916 2.202321 46 1 0 3.049901 0.079709 -1.331660 47 1 0 7.271347 -0.422555 1.214919 48 1 0 5.194721 0.816549 -2.340210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605396 4.266534 6.290539 0.000000 5 N 5.066719 3.481431 6.087447 2.960042 0.000000 6 N 2.560455 5.323809 8.701386 3.096032 4.796484 7 N 5.960374 4.621182 6.403611 2.830840 1.353013 8 N 7.148887 4.674379 5.975346 4.776653 2.188781 9 N 9.351761 12.796468 15.735671 9.472025 11.021341 10 C 3.851075 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123271 6.368281 2.390936 3.829435 12 C 3.658196 2.931277 6.372476 2.405503 1.448654 13 C 5.009062 2.370808 4.132867 2.418776 2.855206 14 C 3.924392 4.149420 6.405582 2.812791 5.018130 15 C 1.746809 4.154140 7.832643 3.017667 4.305174 16 C 5.227567 1.353762 3.587325 3.733147 3.357723 17 C 6.243756 3.614425 3.609843 2.744780 3.626943 18 C 2.535818 6.239716 9.955893 4.363786 5.637288 19 C 6.533474 2.333978 2.342982 4.863181 4.387723 20 C 7.389970 4.108542 2.353320 4.132248 4.599199 21 C 5.931037 3.538600 5.813687 4.191226 1.341681 22 C 1.716823 5.997318 10.136336 5.113715 5.851169 23 C 7.488399 3.588989 1.339461 4.989022 4.894468 24 C 3.983694 7.611408 11.107696 5.144630 6.581717 25 C 7.093357 5.156890 6.301888 4.038378 2.088110 26 C 4.710919 8.714461 12.415246 6.526073 7.761007 27 C 4.967477 8.005180 11.027503 4.824548 6.581344 28 C 6.084588 9.979811 13.511968 7.437805 8.762346 29 C 6.286458 9.364401 12.243238 5.993447 7.732846 30 C 6.762838 10.273246 13.435579 7.210831 8.751247 31 C 8.194579 11.665093 14.695568 8.437727 9.987413 32 H 2.779036 2.381534 6.067895 3.302795 4.077923 33 H 3.339739 3.899864 7.421090 2.562090 2.075130 34 H 3.327039 2.309027 6.395691 3.350385 2.059503 35 H 4.385498 4.992474 6.959882 2.519687 5.193944 36 H 4.792731 3.969995 5.478167 3.099264 5.152522 37 H 3.834295 4.668214 7.096921 3.841211 5.928412 38 H 5.211152 4.581482 6.361583 0.972319 2.492374 39 H 6.448613 4.490774 4.494517 2.324293 3.866871 40 H 6.940284 2.571228 2.606957 5.834926 5.072630 41 H 8.342753 5.191402 2.596015 4.751952 5.410387 42 H 5.805423 3.106814 5.822013 4.844733 2.128836 43 H 2.454235 6.804458 11.093920 6.153108 6.665271 44 H 8.042140 6.160206 6.756810 4.640643 3.128827 45 H 4.446119 8.707983 12.661338 7.039737 8.055941 46 H 4.891284 7.368329 10.096529 3.867775 5.866037 47 H 6.788082 10.848350 14.510091 8.485791 9.698869 48 H 7.106961 9.826717 12.352718 6.131582 7.994560 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967698 2.255851 0.000000 9 N 7.609551 10.663837 12.730643 0.000000 10 C 3.197275 2.982263 4.422399 10.315731 0.000000 11 C 2.488972 4.473402 5.861999 10.038161 1.558814 12 C 3.532731 2.428374 3.602884 10.317861 1.548875 13 C 4.647932 3.362823 4.199101 11.764854 1.535959 14 C 3.030561 5.405563 6.924609 10.115395 2.552608 15 C 1.295926 4.929143 6.480434 8.866422 2.545180 16 C 5.505953 4.193961 4.366857 12.869798 2.575183 17 C 5.471199 3.661117 4.525558 12.154466 2.547077 18 C 1.378694 6.016328 7.784963 6.865582 4.404422 19 C 6.838838 5.091027 4.839912 14.169361 3.864693 20 C 6.810638 4.649403 4.983354 13.511660 3.841329 21 C 6.033575 2.199838 1.321850 12.262893 3.532249 22 C 2.313115 6.493643 7.967138 7.770314 4.786894 23 C 7.377821 5.257281 5.110506 14.437723 4.329266 24 C 2.456036 6.720776 8.646521 5.390158 5.504963 25 C 6.433113 1.322148 1.354853 11.768154 4.084450 26 C 3.735057 7.952293 9.793092 4.831895 6.808663 27 C 2.834901 6.440446 8.542260 4.834452 5.529399 28 C 4.871594 8.793500 10.714934 3.509022 7.898502 29 C 4.217821 7.448536 9.580828 3.511581 6.821630 30 C 5.066451 8.570414 10.619598 2.595381 7.905916 31 C 6.468037 9.698406 11.763421 1.159612 9.226412 32 H 3.327088 4.964032 5.975626 10.936278 2.141834 33 H 2.941012 2.716486 4.200883 9.325712 2.162367 34 H 3.963713 3.304068 3.917954 10.955847 2.197212 35 H 2.798403 5.327317 7.104893 9.326702 2.824711 36 H 4.063834 5.509699 6.830681 11.074530 2.769644 37 H 3.273945 6.411379 7.882707 10.188201 3.500171 38 H 3.758884 2.000147 4.091337 9.619182 1.934403 39 H 5.238669 3.566870 4.853727 11.448876 2.708104 40 H 7.575189 5.908128 5.357138 15.012316 4.726864 41 H 7.550846 5.240320 5.595401 13.920323 4.710304 42 H 6.355533 3.227542 2.150854 12.858455 3.921038 43 H 3.355244 7.340101 8.712078 7.736559 5.803123 44 H 7.158301 2.101010 2.148986 11.969071 4.924217 45 H 4.091361 8.411437 10.104174 5.634152 7.119308 46 H 2.461067 5.629321 7.798298 5.654204 4.722922 47 H 5.835867 9.773885 11.635175 3.488798 8.888252 48 H 4.850069 7.532968 9.721006 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525524 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493818 0.000000 16 C 3.173011 3.085690 1.393390 3.859422 4.490455 17 C 3.557833 3.644797 1.394750 3.618240 4.906227 18 C 3.671335 4.390768 5.883862 4.290998 2.217238 19 C 4.450756 4.387592 2.448620 4.880434 5.828771 20 C 4.735819 4.804304 2.438019 4.683210 6.161377 21 C 4.826921 2.529375 3.452453 6.031744 5.404834 22 C 3.915544 4.534746 6.174736 4.771416 2.436475 23 C 5.073290 5.078185 2.793415 5.202018 6.525057 24 C 4.936922 5.496857 7.012081 5.346372 3.584050 25 C 5.612067 3.472980 4.080613 6.529607 6.168958 26 C 6.158958 6.675965 8.318080 6.586647 4.723080 27 C 5.214414 5.678884 6.994706 5.425110 4.119271 28 C 7.350360 7.785772 9.413003 7.668708 5.971556 29 C 6.575382 6.946472 8.261461 6.692268 5.504190 30 C 7.531142 7.905141 9.390065 7.716533 6.299791 31 C 8.911608 9.227540 10.690918 9.029891 7.717183 32 H 1.093884 2.827328 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618882 34 H 2.743002 1.089171 2.866599 4.223855 3.054088 35 H 2.164646 4.179446 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419336 2.720800 3.771889 3.750698 39 H 3.737919 3.885607 2.128409 3.606939 4.928007 40 H 5.167162 5.066204 3.424111 5.667722 6.473078 41 H 5.614696 5.714455 3.422377 5.379474 7.016628 42 H 4.981804 2.865563 3.745363 6.269510 5.555495 43 H 4.951032 5.405474 7.173816 5.815565 3.496365 44 H 6.468582 4.456012 4.879422 7.253673 7.021182 45 H 6.341025 6.897342 8.601454 6.865049 4.848798 46 H 4.564509 5.031224 6.130405 4.701214 3.713342 47 H 8.288519 8.712973 10.405919 8.628127 6.867543 48 H 7.040394 7.345946 8.495968 7.042664 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791232 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390403 8.129551 2.423753 0.000000 21 C 3.491756 4.159100 6.818426 4.215563 4.791869 22 C 6.646799 7.273685 1.367406 8.001195 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762435 1.475678 9.245006 9.135362 25 C 4.666034 4.190033 7.299444 5.280016 4.851720 26 C 9.115342 9.127096 2.510762 10.481138 10.494479 27 C 8.058940 7.517312 2.482092 9.366387 8.896022 28 C 10.301878 10.113300 3.780893 11.660629 11.493867 29 C 9.375994 8.681285 3.761776 10.665402 10.048623 30 C 10.420918 9.916494 4.270238 11.746659 11.294461 31 C 11.767715 11.135092 5.705981 13.078522 12.502732 32 H 2.754504 3.835486 4.311138 3.979368 4.804533 33 H 4.136649 4.474072 3.596609 5.461205 5.726623 34 H 2.925427 4.168174 4.666869 4.207787 5.167321 35 H 4.583813 3.832186 4.100555 5.607205 4.993659 36 H 3.406232 2.990239 5.353785 4.191215 3.845350 37 H 4.579313 4.618846 4.323577 5.545389 5.575178 38 H 3.999828 2.888773 4.900289 5.050719 4.202140 39 H 3.348938 1.083056 6.579393 3.865514 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389164 4.640257 7.065921 4.039969 5.153785 43 H 7.562938 8.310613 2.211318 8.906861 9.566120 44 H 5.551191 4.730310 8.029460 6.047687 5.283377 45 H 9.255997 9.530185 2.741045 10.622078 10.870137 46 H 7.278569 6.543914 2.668203 8.543996 7.914405 47 H 11.243194 11.149541 4.656573 12.609543 12.527830 48 H 9.700020 8.750822 4.629251 10.935670 10.086051 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793914 8.835905 0.000000 24 C 7.817033 2.539588 9.776611 0.000000 25 C 2.088616 7.704302 5.338466 7.997326 0.000000 26 C 8.938977 3.035940 11.084370 1.399933 9.195451 27 C 7.884311 3.763272 9.710483 1.399827 7.702772 28 C 9.965334 4.416115 12.180646 2.421252 10.009216 29 C 9.027902 4.946908 10.939488 2.420815 8.652396 30 C 10.007010 5.211786 12.117222 2.794780 9.764403 31 C 11.236811 6.623738 13.388199 4.230548 10.841772 32 H 4.831091 4.224016 4.836645 5.693119 5.969595 33 H 3.243404 3.829501 6.113357 4.585557 3.882362 34 H 2.647156 4.489171 5.156182 5.921539 4.135070 35 H 6.336588 4.874083 5.750342 4.904304 6.507985 36 H 6.022265 5.793400 4.349343 6.405496 6.493227 37 H 6.910324 4.662605 5.961436 5.391940 7.551028 38 H 3.710287 5.646802 5.099109 5.568626 3.194226 39 H 4.615851 7.252676 3.371002 7.380104 4.214251 40 H 4.697746 8.506255 2.160709 9.964716 6.002133 41 H 5.603668 9.413100 2.143075 9.806596 5.336357 42 H 1.080393 6.910513 4.872184 8.184724 3.148067 43 H 7.604659 1.079786 9.805188 2.944074 8.506702 44 H 3.132450 8.545010 5.901569 8.591559 1.080254 45 H 9.156176 2.749301 11.340011 2.161333 9.637416 46 H 7.197663 4.021169 8.793298 2.144979 6.899039 47 H 10.865010 5.081478 13.177751 3.404590 10.970307 48 H 9.296442 5.885197 11.079637 3.404221 8.682660 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074821 7.519127 8.387942 33 H 5.726486 4.789537 6.796226 6.025024 6.925643 34 H 6.986995 6.324529 8.191610 7.632524 8.477412 35 H 6.201696 4.737537 7.149400 5.917424 7.029266 36 H 7.666860 6.402972 8.731526 7.639921 8.721933 37 H 6.497221 5.641522 7.608484 6.888008 7.781192 38 H 6.926348 5.151297 7.762803 6.223352 7.459309 39 H 8.772870 6.957407 9.651411 8.028820 9.322660 40 H 11.143022 10.193600 12.371246 11.519814 12.545817 41 H 11.188287 9.440394 12.115182 10.514605 11.810777 42 H 9.238862 8.418568 10.348214 9.620575 10.522999 43 H 2.934095 4.300163 4.263566 5.301776 5.288124 44 H 9.792650 8.146987 10.498741 8.976931 10.127227 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238700 3.322201 0.000000 34 H 9.841013 2.599020 1.779351 0.000000 35 H 8.278144 3.058740 4.261118 4.720133 0.000000 36 H 10.008268 2.496808 4.737951 4.537814 1.776506 37 H 9.099708 2.478570 4.893222 4.857085 1.774729 38 H 8.624280 4.034606 2.557305 3.475646 3.466689 39 H 10.472437 4.285708 4.507768 4.622786 3.501480 40 H 13.904330 4.514570 6.141126 4.681948 6.487691 41 H 12.955640 5.777860 6.575294 6.168815 5.545189 42 H 11.801545 4.751548 3.639203 2.544054 6.733992 43 H 6.629021 5.160645 4.661182 5.263393 5.932402 44 H 11.108832 6.907177 4.771609 5.186596 7.116737 45 H 4.584772 6.835425 5.986977 7.042438 6.638845 46 H 4.601056 5.573716 4.243905 5.789906 3.927037 47 H 2.673484 8.952192 7.713043 9.051015 8.152400 48 H 2.675298 8.048722 6.475265 8.136756 6.159134 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807584 0.000000 39 H 3.114191 4.662196 2.413476 0.000000 40 H 5.007808 6.207912 6.026120 4.947820 0.000000 41 H 4.500213 6.268647 4.752597 2.497633 4.296163 42 H 6.248685 7.041151 4.525513 5.267162 4.289701 43 H 6.833331 5.630711 6.634498 8.310796 9.344194 44 H 7.180130 8.307859 3.719393 4.592606 6.800063 45 H 7.953069 6.665721 7.481914 9.286307 11.196324 46 H 5.601849 5.076262 4.192838 5.928586 9.423362 47 H 9.703381 8.498843 8.809608 10.713116 13.283102 48 H 7.904867 7.330850 6.277400 7.993177 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055535 0.000000 43 H 10.456074 7.579680 0.000000 44 H 5.570310 4.163439 9.350209 0.000000 45 H 11.633141 9.333746 2.299868 10.316051 0.000000 46 H 8.415277 7.800405 4.763204 7.314323 4.292755 47 H 13.169178 11.201614 4.722874 11.469436 2.457479 48 H 10.449411 9.982984 6.317881 8.884009 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408502483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986793012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 -0.000000085 -0.000001746 -0.000001281 2 9 0.000000020 -0.000001257 -0.000000638 3 9 -0.000000198 0.000000959 -0.000000249 4 8 -0.000000217 0.000000530 -0.000000026 5 7 0.000000005 -0.000000353 0.000002246 6 7 0.000000102 -0.000000107 -0.000000538 7 7 -0.000000045 0.000000253 0.000001929 8 7 0.000000177 -0.000000566 0.000002705 9 7 -0.000000162 0.000001132 0.000000423 10 6 0.000000094 -0.000000032 0.000000309 11 6 0.000000010 -0.000000114 -0.000001065 12 6 0.000000066 -0.000000813 0.000000772 13 6 0.000000133 0.000000249 -0.000000281 14 6 -0.000000040 0.000000593 -0.000001716 15 6 0.000000278 -0.000000762 -0.000000863 16 6 0.000000014 -0.000000562 0.000000235 17 6 -0.000000016 0.000001251 0.000000038 18 6 -0.000000130 -0.000000764 -0.000001146 19 6 0.000000002 -0.000000214 -0.000000466 20 6 -0.000000364 0.000001490 0.000000024 21 6 0.000000031 -0.000001119 0.000001669 22 6 0.000000223 -0.000001721 -0.000000916 23 6 0.000000261 0.000000787 -0.000000191 24 6 0.000000075 -0.000000333 -0.000000519 25 6 -0.000000282 0.000000534 0.000002920 26 6 0.000000030 -0.000000800 -0.000000773 27 6 -0.000000072 0.000000504 -0.000000098 28 6 -0.000000111 -0.000000508 -0.000000352 29 6 -0.000000075 0.000000891 0.000000106 30 6 -0.000000151 0.000000440 -0.000000108 31 6 0.000000170 0.000000945 -0.000000004 32 1 0.000000060 -0.000000787 -0.000001283 33 1 0.000000078 -0.000000805 0.000000819 34 1 0.000000091 -0.000001323 0.000000483 35 1 -0.000000065 0.000001183 -0.000001455 36 1 -0.000000108 0.000000918 -0.000001771 37 1 -0.000000029 0.000000394 -0.000002416 38 1 -0.000000093 0.000001101 0.000000879 39 1 -0.000000004 0.000001894 0.000000179 40 1 0.000000104 -0.000000768 -0.000000508 41 1 -0.000000130 0.000002231 0.000000148 42 1 0.000000117 -0.000001501 0.000001680 43 1 0.000000206 -0.000002290 -0.000000951 44 1 -0.000000082 0.000000805 0.000003295 45 1 0.000000131 -0.000001530 -0.000000986 46 1 -0.000000044 0.000000900 -0.000000049 47 1 0.000000132 -0.000000831 -0.000000563 48 1 -0.000000110 0.000001620 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000099 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= -4.55D-13 DEPred=-2.69D-11 R= 1.69D-02 Trust test= 1.69D-02 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.99184377D-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= 2.96486181D-03 Quartic linear search produced a step of -0.47290. Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 -0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 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2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.665366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716848 2.594896 2 9 0 -3.549010 -0.961902 1.776657 3 9 0 -6.994110 -0.947348 -1.385867 4 8 0 -0.814748 0.224938 -1.275971 5 7 0 -2.101913 2.015403 0.698692 6 7 0 1.550932 -1.060916 0.252290 7 7 0 -1.836214 2.723539 -0.423178 8 7 0 -3.642122 3.569115 0.631602 9 7 0 8.616261 1.014728 -1.665550 10 6 0 -1.510494 -0.227555 -0.142383 11 6 0 -0.881034 -1.589881 0.279218 12 6 0 -1.350835 0.812439 0.994251 13 6 0 -2.997670 -0.432031 -0.467445 14 6 0 -0.814491 -2.562918 -0.902292 15 6 0 0.484316 -1.420827 0.894333 16 6 0 -3.942817 -0.785189 0.493551 17 6 0 -3.470373 -0.263523 -1.768785 18 6 0 2.651578 -0.990964 1.079624 19 6 0 -5.287138 -0.963913 0.218980 20 6 0 -4.810639 -0.433395 -2.097500 21 6 0 -3.185565 2.525975 1.302946 22 6 0 2.407050 -1.309660 2.386696 23 6 0 -5.697942 -0.780522 -1.092146 24 6 0 3.945302 -0.575424 0.504095 25 6 0 -2.786483 3.642788 -0.416292 26 6 0 5.143793 -0.717351 1.213525 27 6 0 3.978013 -0.023394 -0.781871 28 6 0 6.346653 -0.308191 0.660820 29 6 0 5.176118 0.387183 -1.344911 30 6 0 6.366451 0.247964 -0.623230 31 6 0 7.610802 0.671955 -1.200512 32 1 0 -1.537705 -2.008205 1.047573 33 1 0 -0.294339 1.072322 1.085265 34 1 0 -1.710225 0.424352 1.946364 35 1 0 -0.148922 -2.172572 -1.672750 36 1 0 -1.807659 -2.710410 -1.333200 37 1 0 -0.435135 -3.531215 -0.567385 38 1 0 -0.997096 1.175222 -1.371431 39 1 0 -2.754331 0.001210 -2.537036 40 1 0 -5.985196 -1.234283 1.000758 41 1 0 -5.166150 -0.300230 -3.111871 42 1 0 -3.593513 2.113608 2.214419 43 1 0 3.090656 -1.315267 3.222512 44 1 0 -2.856935 4.391230 -1.192062 45 1 0 5.146231 -1.162898 2.202331 46 1 0 3.049910 0.079693 -1.331669 47 1 0 7.271347 -0.422544 1.214930 48 1 0 5.194732 0.816527 -2.340217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.743274 4.676589 0.000000 4 O 4.605394 4.266534 6.290536 0.000000 5 N 5.066714 3.481443 6.087436 2.960043 0.000000 6 N 2.560455 5.323805 8.701391 3.096037 4.796488 7 N 5.960370 4.621193 6.403599 2.830841 1.353013 8 N 7.148882 4.674392 5.975319 4.776652 2.188782 9 N 9.351761 12.796470 15.735681 9.472036 11.021354 10 C 3.851071 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123264 6.368286 2.390935 3.829436 12 C 3.658191 2.931283 6.372470 2.405505 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855204 14 C 3.924394 4.149411 6.405592 2.812788 5.018130 15 C 1.746808 4.154133 7.832646 3.017669 4.305175 16 C 5.227559 1.353762 3.587325 3.733146 3.357726 17 C 6.243756 3.614426 3.609843 2.744778 3.626931 18 C 2.535818 6.239711 9.955896 4.363790 5.637290 19 C 6.533468 2.333978 2.342982 4.863180 4.387722 20 C 7.389970 4.108542 2.353320 4.132246 4.599184 21 C 5.931033 3.538613 5.813665 4.191224 1.341681 22 C 1.716823 5.997310 10.136336 5.113717 5.851167 23 C 7.488396 3.588989 1.339461 4.989020 4.894458 24 C 3.983694 7.611405 11.107701 5.144637 6.581722 25 C 7.093352 5.156902 6.301868 4.038377 2.088110 26 C 4.710918 8.714455 12.415250 6.526079 7.761009 27 C 4.967477 8.005182 11.027511 4.824559 6.581358 28 C 6.084588 9.979808 13.511973 7.437812 8.762351 29 C 6.286458 9.364404 12.243247 5.993459 7.732862 30 C 6.762838 10.273247 13.435587 7.210841 8.751258 31 C 8.194579 11.665094 14.695577 8.437738 9.987426 32 H 2.779035 2.381525 6.067900 3.302794 4.077925 33 H 3.339734 3.899868 7.421085 2.562094 2.075131 34 H 3.327034 2.309033 6.395684 3.350386 2.059503 35 H 4.385501 4.992467 6.959890 2.519684 5.193943 36 H 4.792733 3.969986 5.478178 3.099260 5.152522 37 H 3.834300 4.668202 7.096932 3.841209 5.928413 38 H 5.211149 4.581487 6.361579 0.972319 2.492376 39 H 6.448615 4.490774 4.494517 2.324289 3.866854 40 H 6.940277 2.571228 2.606956 5.834925 5.072632 41 H 8.342755 5.191402 2.596015 4.751950 5.410369 42 H 5.805420 3.106828 5.821990 4.844732 2.128836 43 H 2.454235 6.804449 11.093919 6.153109 6.665269 44 H 8.042136 6.160218 6.756789 4.640642 3.128827 45 H 4.446118 8.707974 12.661340 7.039740 8.055938 46 H 4.891286 7.368334 10.096538 3.867787 5.866057 47 H 6.788081 10.848344 14.510095 8.485797 9.698871 48 H 7.106962 9.826723 12.352729 6.131595 7.994580 6 7 8 9 10 6 N 0.000000 7 N 5.123584 0.000000 8 N 6.967702 2.255851 0.000000 9 N 7.609552 10.663853 12.730662 0.000000 10 C 3.197278 2.982263 4.422397 10.315738 0.000000 11 C 2.488973 4.473402 5.861998 10.038163 1.558814 12 C 3.532734 2.428374 3.602885 10.317870 1.548875 13 C 4.647935 3.362821 4.199094 11.764861 1.535959 14 C 3.030561 5.405562 6.924605 10.115394 2.552607 15 C 1.295926 4.929144 6.480435 8.866423 2.545180 16 C 5.505952 4.193965 4.366857 12.869804 2.575182 17 C 5.471205 3.661103 4.525535 12.154477 2.547077 18 C 1.378694 6.016330 7.784967 6.865582 4.404423 19 C 6.838839 5.091026 4.839904 14.169367 3.864693 20 C 6.810644 4.649386 4.983324 13.511672 3.841329 21 C 6.033579 2.199837 1.321850 12.262909 3.532247 22 C 2.313115 6.493641 7.967138 7.770314 4.786893 23 C 7.377825 5.257272 5.110484 14.437732 4.329266 24 C 2.456036 6.720783 8.646529 5.390158 5.504966 25 C 6.433117 1.322148 1.354853 11.768174 4.084449 26 C 3.735058 7.952296 9.793096 4.831895 6.808665 27 C 2.834901 6.440462 8.542277 4.834452 5.529406 28 C 4.871594 8.793506 10.714942 3.509022 7.898505 29 C 4.217821 7.448554 9.580848 3.511582 6.821638 30 C 5.066451 8.570427 10.619613 2.595381 7.905921 31 C 6.468037 9.698421 11.763439 1.159612 9.226418 32 H 3.327087 4.964033 5.975626 10.936278 2.141834 33 H 2.941016 2.716486 4.200885 9.325722 2.162368 34 H 3.963717 3.304068 3.917954 10.955855 2.197212 35 H 2.798403 5.327315 7.104889 9.326702 2.824711 36 H 4.063834 5.509697 6.830676 11.074530 2.769643 37 H 3.273944 6.411378 7.882704 10.188196 3.500171 38 H 3.758887 2.000148 4.091336 9.619194 1.934404 39 H 5.238677 3.566849 4.853699 11.448889 2.708104 40 H 7.575189 5.908130 5.357136 15.012321 4.726863 41 H 7.550855 5.240298 5.595362 13.920337 4.710304 42 H 6.355538 3.227542 2.150854 12.858471 3.921037 43 H 3.355244 7.340099 8.712078 7.736558 5.803121 44 H 7.158305 2.101010 2.148986 11.969092 4.924215 45 H 4.091361 8.411435 10.104172 5.634151 7.119308 46 H 2.461067 5.629342 7.798320 5.654205 4.722931 47 H 5.835867 9.773889 11.635181 3.488797 8.888254 48 H 4.850069 7.532991 9.721031 3.493038 7.133067 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859420 4.490453 17 C 3.557839 3.644791 1.394750 3.618250 4.906232 18 C 3.671335 4.390770 5.883863 4.290999 2.217237 19 C 4.450755 4.387591 2.448620 4.880434 5.828769 20 C 4.735825 4.804297 2.438019 4.683223 6.161382 21 C 4.826920 2.529375 3.452447 6.031741 5.404835 22 C 3.915543 4.534744 6.174735 4.771417 2.436475 23 C 5.073293 5.078180 2.793414 5.202025 6.525059 24 C 4.936923 5.496861 7.012084 5.346371 3.584050 25 C 5.612066 3.472980 4.080608 6.529604 6.168959 26 C 6.158958 6.675966 8.318082 6.586649 4.723080 27 C 5.214415 5.678895 6.994713 5.425106 4.119271 28 C 7.350360 7.785775 9.413006 7.668709 5.971556 29 C 6.575383 6.946483 8.261469 6.692264 5.504191 30 C 7.531143 7.905149 9.390071 7.716532 6.299792 31 C 8.911609 9.227549 10.690924 9.029890 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842754 1.091791 3.461501 4.175634 2.618883 34 H 2.743003 1.089171 2.866598 4.223857 3.054089 35 H 2.164646 4.179446 3.549311 1.090393 2.748822 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705799 4.022626 1.092554 2.726857 38 H 3.222407 2.419338 2.720800 3.771886 3.750698 39 H 3.737927 3.885599 2.128408 3.606954 4.928013 40 H 5.167160 5.066204 3.424111 5.667721 6.473076 41 H 5.614704 5.714446 3.422377 5.379491 7.016635 42 H 4.981805 2.865564 3.745357 6.269509 5.555497 43 H 4.951031 5.405471 7.173814 5.815567 3.496365 44 H 6.468580 4.456012 4.879418 7.253669 7.021182 45 H 6.341025 6.897339 8.601454 6.865053 4.848798 46 H 4.564510 5.031239 6.130414 4.701207 3.713343 47 H 8.288519 8.712973 10.405921 8.628129 6.867543 48 H 7.040396 7.345961 8.495978 7.042659 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791237 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129556 2.423753 0.000000 21 C 3.491756 4.159080 6.818430 4.215555 4.791844 22 C 6.646794 7.273687 1.367406 8.001191 8.542299 23 C 2.365359 2.384783 8.629911 1.386162 1.385113 24 C 7.890914 7.762442 1.475678 9.245007 9.135369 25 C 4.666037 4.190012 7.299447 5.280012 4.851694 26 C 9.115341 9.127101 2.510762 10.481137 10.494485 27 C 8.058944 7.517321 2.482092 9.366392 8.896032 28 C 10.301878 10.113307 3.780892 11.660629 11.493875 29 C 9.375999 8.681295 3.761776 10.665408 10.048634 30 C 10.420922 9.916503 4.270238 11.746664 11.294470 31 C 11.767720 11.135102 5.705981 13.078528 12.502743 32 H 2.754500 3.835491 4.311137 3.979367 4.804540 33 H 4.136649 4.474067 3.596611 5.461204 5.726617 34 H 2.925427 4.168168 4.666871 4.207784 5.167314 35 H 4.583811 3.832196 4.100556 5.607206 4.993671 36 H 3.406229 2.990252 5.353785 4.191216 3.845365 37 H 4.579309 4.618858 4.323577 5.545390 5.575193 38 H 3.999831 2.888767 4.900292 5.050719 4.202134 39 H 3.348938 1.083057 6.579399 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897338 3.398483 1.083084 42 H 3.389163 4.640239 7.065925 4.039960 5.153762 43 H 7.562932 8.310614 2.211319 8.906856 9.566121 44 H 5.551193 4.730289 8.029464 6.047684 5.283350 45 H 9.255992 9.530189 2.741044 10.622075 10.870141 46 H 7.278576 6.543925 2.668203 8.544003 7.914416 47 H 11.243193 11.149547 4.656573 12.609542 12.527837 48 H 9.700028 8.750834 4.629251 10.935679 10.086063 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793895 8.835905 0.000000 24 C 7.817040 2.539588 9.776615 0.000000 25 C 2.088616 7.704302 5.338449 7.997334 0.000000 26 C 8.938980 3.035938 11.084372 1.399933 9.195455 27 C 7.884327 3.763272 9.710490 1.399827 7.702789 28 C 9.965340 4.416113 12.180650 2.421252 10.009224 29 C 9.027919 4.946909 10.939497 2.420815 8.652416 30 C 10.007023 5.211785 12.117229 2.794780 9.764418 31 C 11.236826 6.623738 13.388207 4.230548 10.841789 32 H 4.831092 4.224015 4.836649 5.693118 5.969595 33 H 3.243406 3.829499 6.113352 4.585562 3.882364 34 H 2.647157 4.489169 5.156176 5.921543 4.135070 35 H 6.336585 4.874085 5.750349 4.904305 6.507981 36 H 6.022260 5.793401 4.349353 6.405496 6.493222 37 H 6.910323 4.662608 5.961444 5.391938 7.551025 38 H 3.710287 5.646802 5.099106 5.568632 3.194226 39 H 4.615828 7.252680 3.371002 7.380113 4.214224 40 H 4.697743 8.506250 2.160709 9.964716 6.002134 41 H 5.603638 9.413105 2.143075 9.806605 5.336323 42 H 1.080393 6.910514 4.872164 8.184732 3.148066 43 H 7.604658 1.079786 9.805186 2.944075 8.506701 44 H 3.132449 8.545010 5.901552 8.591567 1.080254 45 H 9.156174 2.749299 11.340012 2.161333 9.637415 46 H 7.197683 4.021170 8.793307 2.144979 6.899061 47 H 10.865014 5.081476 13.177754 3.404591 10.970313 48 H 9.296464 5.885198 11.079648 3.404221 8.682687 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387941 33 H 5.726487 4.789550 6.796229 6.025037 6.925651 34 H 6.986995 6.324539 8.191612 7.632535 8.477418 35 H 6.201699 4.737534 7.149403 5.917421 7.029265 36 H 7.666862 6.402970 8.731528 7.639919 8.721933 37 H 6.497223 5.641515 7.608483 6.888000 7.781188 38 H 6.926352 5.151308 7.762809 6.223365 7.459319 39 H 8.772878 6.957418 9.651420 8.028832 9.322671 40 H 11.143019 10.193604 12.371245 11.519819 12.545819 41 H 11.188295 9.440405 12.115192 10.514617 11.810789 42 H 9.238865 8.418583 10.348221 9.620592 10.523011 43 H 2.934093 4.300165 4.263564 5.301777 5.288124 44 H 9.792655 8.147004 10.498750 8.976953 10.127244 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238709 3.322202 0.000000 34 H 9.841020 2.599023 1.779351 0.000000 35 H 8.278144 3.058740 4.261119 4.720134 0.000000 36 H 10.008267 2.496808 4.737951 4.537815 1.776506 37 H 9.099703 2.478570 4.893223 4.857087 1.774729 38 H 8.624292 4.034606 2.557306 3.475648 3.466686 39 H 10.472448 4.285715 4.507761 4.622779 3.501495 40 H 13.904334 4.514568 6.141126 4.681946 6.487690 41 H 12.955653 5.777869 6.575287 6.168807 5.545206 42 H 11.801559 4.751549 3.639205 2.544055 6.733990 43 H 6.629020 5.160644 4.661179 5.263391 5.932405 44 H 11.108852 6.907177 4.771610 5.186597 7.116732 45 H 4.584772 6.835423 5.986973 7.042434 6.638851 46 H 4.601056 5.573717 4.243923 5.789920 3.927029 47 H 2.673484 8.952191 7.713044 9.051015 8.152404 48 H 2.675299 8.048723 6.475281 8.136769 6.159129 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114208 4.662212 2.413465 0.000000 40 H 5.007806 6.207910 6.026122 4.947820 0.000000 41 H 4.500233 6.268666 4.752588 2.497633 4.296163 42 H 6.248682 7.041151 4.525513 5.267141 4.289697 43 H 6.833332 5.630714 6.634498 8.310799 9.344187 44 H 7.180124 8.307856 3.719392 4.592576 6.800065 45 H 7.953073 6.665726 7.481915 9.286314 11.196318 46 H 5.601844 5.076251 4.192853 5.928598 9.423369 47 H 9.703384 8.498844 8.809613 10.713125 13.283100 48 H 7.904863 7.330839 6.277416 7.993190 11.847309 41 42 43 44 45 41 H 0.000000 42 H 6.055507 0.000000 43 H 10.456077 7.579680 0.000000 44 H 5.570272 4.163438 9.350209 0.000000 45 H 11.633148 9.333744 2.299864 10.316051 0.000000 46 H 8.415289 7.800424 4.763206 7.314345 4.292755 47 H 13.169187 11.201618 4.722872 11.469443 2.457479 48 H 10.449424 9.983005 6.317882 8.884037 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833013 0.0629031 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409667283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987957639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3122 592. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000197 -0.000001852 -0.000001212 2 9 0.000000059 -0.000001217 -0.000000391 3 9 -0.000000118 0.000000893 -0.000000282 4 8 -0.000000038 0.000000922 0.000000308 5 7 0.000000001 -0.000000429 0.000001563 6 7 -0.000000024 -0.000000173 -0.000000794 7 7 -0.000000127 0.000000253 0.000002095 8 7 0.000000036 -0.000000416 0.000002819 9 7 -0.000000108 0.000001188 0.000000316 10 6 -0.000000078 0.000000063 -0.000000043 11 6 0.000000038 -0.000000173 -0.000001060 12 6 0.000000031 -0.000000753 0.000000663 13 6 -0.000000072 0.000000316 -0.000000057 14 6 -0.000000051 0.000000658 -0.000001665 15 6 -0.000000008 -0.000000623 -0.000000927 16 6 0.000000104 -0.000000341 -0.000000381 17 6 -0.000000023 0.000001228 0.000000141 18 6 0.000000097 -0.000000784 -0.000000677 19 6 -0.000000046 -0.000000122 -0.000000353 20 6 -0.000000098 0.000001371 -0.000000024 21 6 0.000000097 -0.000001062 0.000002038 22 6 0.000000108 -0.000001728 -0.000000969 23 6 0.000000007 0.000000755 -0.000000120 24 6 0.000000062 -0.000000374 -0.000000538 25 6 0.000000106 0.000000268 0.000002742 26 6 0.000000090 -0.000000865 -0.000000730 27 6 -0.000000026 0.000000560 -0.000000129 28 6 0.000000037 -0.000000431 -0.000000648 29 6 0.000000066 0.000000995 0.000000132 30 6 0.000000001 0.000000422 -0.000000031 31 6 -0.000000169 0.000000830 0.000000237 32 1 0.000000066 -0.000000811 -0.000001275 33 1 0.000000046 -0.000000769 0.000000837 34 1 0.000000110 -0.000001389 0.000000452 35 1 -0.000000074 0.000001154 -0.000001450 36 1 -0.000000069 0.000000929 -0.000001763 37 1 -0.000000018 0.000000365 -0.000002411 38 1 -0.000000049 0.000000931 0.000000970 39 1 -0.000000165 0.000001695 0.000000197 40 1 0.000000053 -0.000000709 -0.000000495 41 1 -0.000000144 0.000002105 0.000000109 42 1 0.000000102 -0.000001585 0.000001775 43 1 0.000000156 -0.000002299 -0.000001043 44 1 -0.000000073 0.000000851 0.000003330 45 1 0.000000114 -0.000001606 -0.000001020 46 1 -0.000000107 0.000000965 -0.000000032 47 1 0.000000038 -0.000000887 -0.000000625 48 1 -0.000000135 0.000001677 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000000917 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 0.000000085 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= 1.86D-11 DEPred=-2.67D-11 R=-7.00D-01 Trust test=-7.00D-01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.82744645D-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= 2.96486169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 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0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.462394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716862 2.594899 2 9 0 -3.549028 -0.961849 1.776662 3 9 0 -6.994099 -0.947380 -1.385895 4 8 0 -0.814744 0.224938 -1.275966 5 7 0 -2.101907 2.015409 0.698695 6 7 0 1.550926 -1.060915 0.252295 7 7 0 -1.836207 2.723545 -0.423174 8 7 0 -3.642100 3.569136 0.631619 9 7 0 8.616244 1.014747 -1.665559 10 6 0 -1.510494 -0.227551 -0.142380 11 6 0 -0.881039 -1.589879 0.279226 12 6 0 -1.350832 0.812442 0.994253 13 6 0 -2.997670 -0.432027 -0.467446 14 6 0 -0.814501 -2.562921 -0.902281 15 6 0 0.484312 -1.420828 0.894338 16 6 0 -3.942824 -0.785164 0.493549 17 6 0 -3.470361 -0.263554 -1.768795 18 6 0 2.651576 -0.990970 1.079625 19 6 0 -5.287143 -0.963896 0.218970 20 6 0 -4.810622 -0.433440 -2.097519 21 6 0 -3.185549 2.525990 1.302958 22 6 0 2.407051 -1.309676 2.386695 23 6 0 -5.697934 -0.780542 -1.092165 24 6 0 3.945297 -0.575426 0.504095 25 6 0 -2.786467 3.642803 -0.416279 26 6 0 5.143792 -0.717373 1.213511 27 6 0 3.978000 -0.023370 -0.781860 28 6 0 6.346650 -0.308207 0.660805 29 6 0 5.176102 0.387213 -1.344902 30 6 0 6.366440 0.247974 -0.623234 31 6 0 7.610788 0.671971 -1.200517 32 1 0 -1.537713 -2.008197 1.047583 33 1 0 -0.294335 1.072323 1.085265 34 1 0 -1.710221 0.424357 1.946367 35 1 0 -0.148934 -2.172579 -1.672741 36 1 0 -1.807671 -2.710414 -1.333185 37 1 0 -0.435145 -3.531217 -0.567370 38 1 0 -0.997094 1.175221 -1.371431 39 1 0 -2.754311 0.001159 -2.537048 40 1 0 -5.985207 -1.234248 1.000749 41 1 0 -5.166123 -0.300304 -3.111898 42 1 0 -3.593495 2.113624 2.214432 43 1 0 3.090660 -1.315288 3.222509 44 1 0 -2.856916 4.391248 -1.192047 45 1 0 5.146237 -1.162941 2.202308 46 1 0 3.049892 0.079732 -1.331649 47 1 0 7.271348 -0.422576 1.214905 48 1 0 5.194710 0.816577 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443044 0.000000 3 F 8.743278 4.676590 0.000000 4 O 4.605398 4.266534 6.290537 0.000000 5 N 5.066726 3.481413 6.087461 2.960044 0.000000 6 N 2.560455 5.323819 8.701380 3.096028 4.796481 7 N 5.960382 4.621165 6.403622 2.830844 1.353013 8 N 7.148892 4.674357 5.975381 4.776661 2.188781 9 N 9.351761 12.796471 15.735660 9.472017 11.021333 10 C 3.851078 2.894398 5.668722 1.404931 2.467397 11 C 2.836571 3.123284 6.368276 2.390936 3.829435 12 C 3.658203 2.931270 6.372483 2.405503 1.448654 13 C 5.009065 2.370808 4.132867 2.418775 2.855209 14 C 3.924388 4.149434 6.405567 2.812792 5.018131 15 C 1.746809 4.154153 7.832640 3.017666 4.305175 16 C 5.227576 1.353762 3.587325 3.733146 3.357718 17 C 6.243754 3.614426 3.609843 2.744778 3.626961 18 C 2.535818 6.239727 9.955889 4.363784 5.637288 19 C 6.533482 2.333978 2.342982 4.863180 4.387724 20 C 7.389968 4.108542 2.353320 4.132246 4.599219 21 C 5.931042 3.538578 5.813715 4.191230 1.341681 22 C 1.716823 5.997333 10.136337 5.113716 5.851174 23 C 7.488401 3.588989 1.339461 4.989020 4.894480 24 C 3.983694 7.611416 11.107691 5.144626 6.581715 25 C 7.093363 5.156870 6.301913 4.038385 2.088110 26 C 4.710920 8.714473 12.415242 6.526071 7.761011 27 C 4.967476 8.005182 11.027494 4.824540 6.581332 28 C 6.084589 9.979821 13.511962 7.437801 8.762348 29 C 6.286457 9.364402 12.243227 5.993439 7.732834 30 C 6.762838 10.273251 13.435570 7.210825 8.751241 31 C 8.194579 11.665096 14.695557 8.437720 9.987406 32 H 2.779036 2.381553 6.067891 3.302795 4.077921 33 H 3.339747 3.899861 7.421097 2.562089 2.075130 34 H 3.327045 2.309021 6.395702 3.350385 2.059502 35 H 4.385497 4.992484 6.959862 2.519686 5.193944 36 H 4.792728 3.970008 5.478149 3.099270 5.152525 37 H 3.834288 4.668235 7.096907 3.841212 5.928413 38 H 5.211157 4.581476 6.361581 0.972319 2.492378 39 H 6.448606 4.490774 4.494517 2.324291 3.866893 40 H 6.940296 2.571228 2.606957 5.834925 5.072626 41 H 8.342747 5.191402 2.596015 4.751950 5.410413 42 H 5.805426 3.106791 5.822045 4.844737 2.128836 43 H 2.454235 6.804473 11.093923 6.153109 6.665278 44 H 8.042147 6.160187 6.756835 4.640652 3.128827 45 H 4.446120 8.707999 12.661336 7.039736 8.055951 46 H 4.891283 7.368327 10.096518 3.867764 5.866019 47 H 6.788083 10.848361 14.510085 8.485788 9.698874 48 H 7.106960 9.826715 12.352705 6.131571 7.994542 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967696 2.255851 0.000000 9 N 7.609550 10.663829 12.730630 0.000000 10 C 3.197273 2.982265 4.422404 10.315726 0.000000 11 C 2.488972 4.473404 5.862003 10.038160 1.558814 12 C 3.532728 2.428375 3.602884 10.317855 1.548875 13 C 4.647930 3.362825 4.199112 11.764847 1.535959 14 C 3.030563 5.405567 6.924615 10.115397 2.552608 15 C 1.295926 4.929146 6.480435 8.866421 2.545180 16 C 5.505954 4.193955 4.366856 12.869795 2.575183 17 C 5.471189 3.661136 4.525593 12.154453 2.547077 18 C 1.378694 6.016330 7.784962 6.865581 4.404421 19 C 6.838839 5.091025 4.839920 14.169356 3.864694 20 C 6.810627 4.649423 4.983398 13.511646 3.841328 21 C 6.033572 2.199838 1.321850 12.262882 3.532252 22 C 2.313115 6.493649 7.967141 7.770314 4.786896 23 C 7.377815 5.257291 5.110536 14.437713 4.329266 24 C 2.456036 6.720776 8.646517 5.390157 5.504961 25 C 6.433112 1.322148 1.354853 11.768143 4.084455 26 C 3.735057 7.952299 9.793093 4.831895 6.808663 27 C 2.834901 6.440436 8.542245 4.834451 5.529393 28 C 4.871593 8.793502 10.714932 3.509022 7.898501 29 C 4.217821 7.448524 9.580812 3.511581 6.821624 30 C 5.066450 8.570409 10.619588 2.595381 7.905912 31 C 6.468036 9.698399 11.763409 1.159612 9.226407 32 H 3.327088 4.964032 5.975627 10.936278 2.141834 33 H 2.941009 2.716486 4.200881 9.325705 2.162367 34 H 3.963710 3.304068 3.917953 10.955841 2.197212 35 H 2.798407 5.327320 7.104898 9.326706 2.824709 36 H 4.063836 5.509705 6.830691 11.074534 2.769646 37 H 3.273946 6.411383 7.882713 10.188202 3.500172 38 H 3.758882 2.000152 4.091344 9.619175 1.934403 39 H 5.238654 3.566899 4.853770 11.448860 2.708103 40 H 7.575192 5.908121 5.357136 15.012314 4.726864 41 H 7.550832 5.240347 5.595456 13.920306 4.710303 42 H 6.355529 3.227542 2.150854 12.858444 3.921041 43 H 3.355244 7.340109 8.712082 7.736559 5.803126 44 H 7.158302 2.101011 2.148986 11.969059 4.924222 45 H 4.091359 8.411448 10.104182 5.634152 7.119310 46 H 2.461068 5.629302 7.798277 5.654204 4.722913 47 H 5.835866 9.773891 11.635177 3.488798 8.888251 48 H 4.850069 7.532949 9.720983 3.493037 7.133049 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908653 3.081560 0.000000 15 C 1.507025 2.892271 3.867348 2.493818 0.000000 16 C 3.173016 3.085689 1.393390 3.859426 4.490460 17 C 3.557824 3.644805 1.394750 3.618221 4.906220 18 C 3.671335 4.390769 5.883861 4.290998 2.217238 19 C 4.450757 4.387595 2.448620 4.880431 5.828773 20 C 4.735809 4.804313 2.438019 4.683190 6.161369 21 C 4.826922 2.529375 3.452463 6.031747 5.404834 22 C 3.915544 4.534751 6.174739 4.771413 2.436475 23 C 5.073284 5.078192 2.793414 5.202004 6.525054 24 C 4.936922 5.496855 7.012078 5.346373 3.584050 25 C 5.612071 3.472980 4.080621 6.529614 6.168960 26 C 6.158957 6.675968 8.318079 6.586644 4.723080 27 C 5.214414 5.678874 6.994700 5.425116 4.119270 28 C 7.350359 7.785773 9.413001 7.668706 5.971555 29 C 6.575381 6.946461 8.261454 6.692274 5.504190 30 C 7.531142 7.905136 9.390060 7.716535 6.299791 31 C 8.911607 9.227534 10.690911 9.029893 7.717182 32 H 1.093884 2.827326 2.628897 2.152375 2.111177 33 H 2.842752 1.091791 3.461503 4.175633 2.618883 34 H 2.743000 1.089170 2.866603 4.223853 3.054087 35 H 2.164646 4.179446 3.549303 1.090393 2.748823 36 H 2.171201 4.246903 2.712314 1.092620 3.446458 37 H 2.164334 4.705797 4.022623 1.092554 2.726854 38 H 3.222408 2.419338 2.720798 3.771890 3.750699 39 H 3.737906 3.885617 2.128409 3.606914 4.927995 40 H 5.167166 5.066204 3.424111 5.667724 6.473084 41 H 5.614683 5.714466 3.422377 5.379448 7.016617 42 H 4.981804 2.865563 3.745373 6.269512 5.555494 43 H 4.951032 5.405480 7.173819 5.815562 3.496365 44 H 6.468587 4.456013 4.879431 7.253682 7.021185 45 H 6.341023 6.897350 8.601455 6.865043 4.848798 46 H 4.564509 5.031208 6.130396 4.701225 3.713342 47 H 8.288517 8.712976 10.405918 8.628124 6.867543 48 H 7.040394 7.345932 8.495958 7.042673 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623591 6.791225 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390403 8.129544 2.423753 0.000000 21 C 3.491755 4.159128 6.818425 4.215570 4.791903 22 C 6.646806 7.273681 1.367406 8.001201 8.542293 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890916 7.762427 1.475678 9.245007 9.135353 25 C 4.666031 4.190064 7.299445 5.280019 4.851755 26 C 9.115347 9.127088 2.510762 10.481140 10.494470 27 C 8.058937 7.517301 2.482092 9.366383 8.896010 28 C 10.301880 10.113290 3.780893 11.660630 11.493857 29 C 9.375990 8.681273 3.761775 10.665397 10.048610 30 C 10.420917 9.916482 4.270238 11.746657 11.294449 31 C 11.767713 11.135080 5.705981 13.078518 12.502719 32 H 2.754510 3.835478 4.311138 3.979371 4.804525 33 H 4.136648 4.474077 3.596610 5.461208 5.726630 34 H 2.925430 4.168182 4.666868 4.207793 5.167332 35 H 4.583813 3.832164 4.100558 5.607199 4.993634 36 H 3.406234 2.990221 5.353785 4.191210 3.845327 37 H 4.579320 4.618829 4.323574 5.545391 5.575158 38 H 3.999823 2.888775 4.900291 5.050715 4.202141 39 H 3.348938 1.083056 6.579381 3.865514 2.147202 40 H 2.151803 3.864851 8.640569 1.082387 3.408843 41 H 3.838072 2.163536 8.897320 3.398482 1.083084 42 H 3.389165 4.640284 7.065918 4.039980 5.153819 43 H 7.562946 8.310611 2.211318 8.906869 9.566118 44 H 5.551187 4.730342 8.029461 6.047689 5.283414 45 H 9.256004 9.530179 2.741045 10.622084 10.870130 46 H 7.278563 6.543901 2.668202 8.543989 7.914391 47 H 11.243198 11.149532 4.656573 12.609545 12.527820 48 H 9.700013 8.750808 4.629251 10.935661 10.086036 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793939 8.835906 0.000000 24 C 7.817028 2.539588 9.776606 0.000000 25 C 2.088616 7.704307 5.338487 7.997324 0.000000 26 C 8.938979 3.035941 11.084366 1.399933 9.195454 27 C 7.884298 3.763271 9.710474 1.399827 7.702759 28 C 9.965333 4.416115 12.180641 2.421252 10.009216 29 C 9.027887 4.946908 10.939478 2.420815 8.652381 30 C 10.007002 5.211786 12.117214 2.794780 9.764395 31 C 11.236801 6.623738 13.388190 4.230547 10.841761 32 H 4.831091 4.224016 4.836642 5.693119 5.969597 33 H 3.243402 3.829507 6.113362 4.585555 3.882361 34 H 2.647155 4.489174 5.156192 5.921536 4.135070 35 H 6.336590 4.874083 5.750325 4.904308 6.507991 36 H 6.022270 5.793398 4.349328 6.405498 6.493237 37 H 6.910327 4.662599 5.961424 5.391939 7.551034 38 H 3.710293 5.646807 5.099107 5.568625 3.194234 39 H 4.615884 7.252668 3.371002 7.380091 4.214293 40 H 4.697745 8.506265 2.160709 9.964719 6.002128 41 H 5.603710 9.413093 2.143075 9.806583 5.336405 42 H 1.080393 6.910515 4.872211 8.184719 3.148067 43 H 7.604663 1.079786 9.805190 2.944074 8.506707 44 H 3.132450 8.545015 5.901591 8.591557 1.080254 45 H 9.156184 2.749303 11.340010 2.161333 9.637425 46 H 7.197643 4.021167 8.793287 2.144979 6.899019 47 H 10.865013 5.081479 13.177747 3.404590 10.970311 48 H 9.296421 5.885196 11.079625 3.404221 8.682639 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074821 7.519127 8.387942 33 H 5.726490 4.789525 6.796227 6.025012 6.925637 34 H 6.986997 6.324519 8.191610 7.632514 8.477406 35 H 6.201696 4.737547 7.149401 5.917433 7.029270 36 H 7.666858 6.402980 8.731526 7.639928 8.721937 37 H 6.497215 5.641529 7.608479 6.888014 7.781193 38 H 6.926350 5.151289 7.762803 6.223344 7.459305 39 H 8.772857 6.957392 9.651397 8.028804 9.322645 40 H 11.143028 10.193597 12.371250 11.519811 12.545816 41 H 11.188274 9.440379 12.115168 10.514588 11.810761 42 H 9.238863 8.418554 10.348212 9.620561 10.522990 43 H 2.934096 4.300162 4.263567 5.301775 5.288124 44 H 9.792653 8.146974 10.498741 8.976917 10.127219 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238693 3.322200 0.000000 34 H 9.841006 2.599018 1.779351 0.000000 35 H 8.278149 3.058740 4.261118 4.720131 0.000000 36 H 10.008271 2.496806 4.737952 4.537814 1.776506 37 H 9.099709 2.478572 4.893221 4.857084 1.774729 38 H 8.624275 4.034606 2.557306 3.475648 3.466688 39 H 10.472421 4.285697 4.507774 4.622795 3.501450 40 H 13.904328 4.514576 6.141127 4.681952 6.487689 41 H 12.955623 5.777849 6.575303 6.168828 5.545157 42 H 11.801534 4.751546 3.639201 2.544053 6.733992 43 H 6.629021 5.160646 4.661190 5.263398 5.932402 44 H 11.108822 6.907180 4.771608 5.186596 7.116745 45 H 4.584772 6.835424 5.986987 7.042445 6.638841 46 H 4.601056 5.573716 4.243886 5.789891 3.927052 47 H 2.673484 8.952192 7.713047 9.051017 8.152398 48 H 2.675298 8.048723 6.475248 8.136742 6.159146 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969466 4.807584 0.000000 39 H 3.114168 4.662172 2.413483 0.000000 40 H 5.007807 6.207919 6.026114 4.947820 0.000000 41 H 4.500184 6.268618 4.752600 2.497633 4.296163 42 H 6.248688 7.041153 4.525518 5.267191 4.289704 43 H 6.833328 5.630704 6.634505 8.310789 9.344205 44 H 7.180143 8.307867 3.719401 4.592651 6.800057 45 H 7.953063 6.665708 7.481920 9.286295 11.196333 46 H 5.601860 5.076275 4.192825 5.928570 9.423357 47 H 9.703379 8.498835 8.809610 10.713102 13.283108 48 H 7.904877 7.330860 6.277387 7.993160 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055576 0.000000 43 H 10.456069 7.579683 0.000000 44 H 5.570362 4.163439 9.350215 0.000000 45 H 11.633129 9.333753 2.299873 10.316061 0.000000 46 H 8.415261 7.800385 4.763202 7.314304 4.292755 47 H 13.169164 11.201616 4.722876 11.469440 2.457479 48 H 10.449393 9.982964 6.317879 8.883986 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832992 0.0629032 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403881514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5982172289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000001774 -0.000001232 2 9 0.000000134 -0.000001334 -0.000000598 3 9 -0.000000120 0.000001001 -0.000000200 4 8 -0.000000165 0.000000735 0.000000008 5 7 0.000000171 -0.000000540 0.000001944 6 7 0.000000260 -0.000000139 -0.000000674 7 7 0.000000103 0.000000285 0.000002051 8 7 0.000000030 -0.000000346 0.000002664 9 7 -0.000000181 0.000001181 0.000000435 10 6 0.000000005 0.000000110 0.000000278 11 6 -0.000000097 -0.000000117 -0.000001004 12 6 0.000000043 -0.000000732 0.000000675 13 6 0.000000090 0.000000213 -0.000000301 14 6 -0.000000008 0.000000540 -0.000001776 15 6 0.000000143 -0.000000815 -0.000000788 16 6 -0.000000037 -0.000000482 0.000000048 17 6 -0.000000043 0.000001223 0.000000034 18 6 -0.000000121 -0.000000765 -0.000000983 19 6 0.000000107 -0.000000281 -0.000000361 20 6 -0.000000257 0.000001575 0.000000046 21 6 0.000000027 -0.000001047 0.000001714 22 6 0.000000223 -0.000001667 -0.000000996 23 6 0.000000052 0.000000748 -0.000000282 24 6 0.000000004 -0.000000338 -0.000000553 25 6 -0.000000329 0.000000253 0.000002968 26 6 0.000000005 -0.000000824 -0.000000726 27 6 -0.000000123 0.000000474 -0.000000125 28 6 -0.000000071 -0.000000638 -0.000000015 29 6 -0.000000393 0.000000896 -0.000000043 30 6 -0.000000195 0.000000444 -0.000000077 31 6 0.000000502 0.000000973 -0.000000151 32 1 0.000000038 -0.000000746 -0.000001254 33 1 0.000000071 -0.000000828 0.000000819 34 1 0.000000104 -0.000001347 0.000000494 35 1 -0.000000059 0.000001183 -0.000001457 36 1 -0.000000054 0.000000927 -0.000001744 37 1 -0.000000037 0.000000400 -0.000002381 38 1 -0.000000061 0.000000994 0.000000924 39 1 -0.000000058 0.000001911 0.000000244 40 1 0.000000058 -0.000000787 -0.000000500 41 1 -0.000000164 0.000002268 0.000000133 42 1 0.000000073 -0.000001547 0.000001750 43 1 0.000000155 -0.000002270 -0.000000993 44 1 -0.000000064 0.000000779 0.000003307 45 1 0.000000140 -0.000001482 -0.000001009 46 1 0.000000021 0.000000895 -0.000000026 47 1 0.000000158 -0.000000805 -0.000000566 48 1 -0.000000084 0.000001644 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000131 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.64D-12 DEPred=-3.46D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.08721344D-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= 2.96486191D-03 Quartic linear search produced a step of -0.41896. Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44894 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 -0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 -0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 0.00000 -0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 0.00000 1.92204 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 -0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A58 2.11194 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2.10073 A77 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 -0.00000 0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 -0.00000 0.00000 0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 0.00000 3.12239 D5 -2.83086 0.00000 0.00000 -0.00000 -0.00000 -2.83086 D6 -0.74550 0.00000 0.00000 -0.00000 0.00000 -0.74550 D7 1.36991 -0.00000 0.00000 -0.00000 -0.00000 1.36990 D8 3.03582 -0.00000 -0.00000 0.00000 -0.00000 3.03581 D9 0.01143 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03237 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0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 -0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.543454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716854 2.594900 2 9 0 -3.549023 -0.961868 1.776658 3 9 0 -6.994101 -0.947363 -1.385891 4 8 0 -0.814742 0.224939 -1.275965 5 7 0 -2.101912 2.015405 0.698697 6 7 0 1.550929 -1.060916 0.252293 7 7 0 -1.836214 2.723542 -0.423172 8 7 0 -3.642112 3.569126 0.631617 9 7 0 8.616251 1.014738 -1.665559 10 6 0 -1.510493 -0.227553 -0.142380 11 6 0 -0.881037 -1.589880 0.279225 12 6 0 -1.350834 0.812440 0.994254 13 6 0 -2.997668 -0.432028 -0.467447 14 6 0 -0.814499 -2.562922 -0.902281 15 6 0 0.484314 -1.420828 0.894337 16 6 0 -3.942821 -0.785172 0.493547 17 6 0 -3.470361 -0.263542 -1.768793 18 6 0 2.651577 -0.990967 1.079624 19 6 0 -5.287141 -0.963900 0.218969 20 6 0 -4.810624 -0.433421 -2.097516 21 6 0 -3.185558 2.525982 1.302958 22 6 0 2.407051 -1.309666 2.386696 23 6 0 -5.697934 -0.780532 -1.092163 24 6 0 3.945299 -0.575425 0.504094 25 6 0 -2.786477 3.642795 -0.416280 26 6 0 5.143793 -0.717364 1.213515 27 6 0 3.978005 -0.023381 -0.781866 28 6 0 6.346651 -0.308200 0.660809 29 6 0 5.176108 0.387200 -1.344908 30 6 0 6.366444 0.247969 -0.623235 31 6 0 7.610794 0.671963 -1.200519 32 1 0 -1.537710 -2.008198 1.047583 33 1 0 -0.294338 1.072324 1.085268 34 1 0 -1.710222 0.424353 1.946368 35 1 0 -0.148936 -2.172578 -1.672744 36 1 0 -1.807670 -2.710419 -1.333183 37 1 0 -0.435139 -3.531217 -0.567371 38 1 0 -0.997094 1.175222 -1.371430 39 1 0 -2.754313 0.001179 -2.537044 40 1 0 -5.985204 -1.234259 1.000747 41 1 0 -5.166127 -0.300272 -3.111892 42 1 0 -3.593504 2.113615 2.214431 43 1 0 3.090659 -1.315273 3.222510 44 1 0 -2.856928 4.391239 -1.192049 45 1 0 5.146235 -1.162923 2.202316 46 1 0 3.049899 0.079716 -1.331658 47 1 0 7.271349 -0.422563 1.214913 48 1 0 5.194719 0.816555 -2.340210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443036 0.000000 3 F 8.743279 4.676590 0.000000 4 O 4.605394 4.266534 6.290536 0.000000 5 N 5.066719 3.481420 6.087447 2.960045 0.000000 6 N 2.560455 5.323815 8.701383 3.096029 4.796486 7 N 5.960375 4.621170 6.403606 2.830844 1.353013 8 N 7.148886 4.674365 5.975353 4.776660 2.188781 9 N 9.351761 12.796473 15.735664 9.472022 11.021345 10 C 3.851074 2.894397 5.668722 1.404931 2.467396 11 C 2.836571 3.123276 6.368280 2.390936 3.829435 12 C 3.658196 2.931273 6.372477 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855205 14 C 3.924391 4.149422 6.405574 2.812794 5.018131 15 C 1.746809 4.154147 7.832643 3.017666 4.305175 16 C 5.227572 1.353762 3.587325 3.733146 3.357717 17 C 6.243755 3.614426 3.609843 2.744778 3.626949 18 C 2.535818 6.239723 9.955891 4.363783 5.637290 19 C 6.533480 2.333978 2.342982 4.863179 4.387719 20 C 7.389970 4.108542 2.353320 4.132246 4.599203 21 C 5.931036 3.538587 5.813694 4.191230 1.341681 22 C 1.716823 5.997327 10.136337 5.113712 5.851170 23 C 7.488401 3.588989 1.339461 4.989020 4.894468 24 C 3.983694 7.611414 11.107693 5.144627 6.581719 25 C 7.093357 5.156877 6.301888 4.038384 2.088110 26 C 4.710919 8.714468 12.415244 6.526070 7.761012 27 C 4.967477 8.005183 11.027497 4.824544 6.581345 28 C 6.084588 9.979818 13.511964 7.437801 8.762351 29 C 6.286458 9.364404 12.243231 5.993443 7.732848 30 C 6.762838 10.273251 13.435573 7.210827 8.751251 31 C 8.194579 11.665097 14.695562 8.437724 9.987418 32 H 2.779035 2.381541 6.067896 3.302795 4.077919 33 H 3.339741 3.899863 7.421091 2.562090 2.075130 34 H 3.327038 2.309026 6.395696 3.350386 2.059503 35 H 4.385502 4.992473 6.959865 2.519686 5.193944 36 H 4.792729 3.969994 5.478158 3.099275 5.152526 37 H 3.834291 4.668222 7.096919 3.841212 5.928413 38 H 5.211153 4.581479 6.361577 0.972319 2.492379 39 H 6.448608 4.490774 4.494517 2.324290 3.866879 40 H 6.940292 2.571228 2.606957 5.834925 5.072623 41 H 8.342751 5.191402 2.596015 4.751950 5.410394 42 H 5.805421 3.106802 5.822024 4.844737 2.128836 43 H 2.454235 6.804467 11.093922 6.153105 6.665272 44 H 8.042141 6.160193 6.756808 4.640649 3.128827 45 H 4.446119 8.707992 12.661337 7.039734 8.055947 46 H 4.891284 7.368331 10.096522 3.867770 5.866037 47 H 6.788082 10.848357 14.510088 8.485788 9.698875 48 H 7.106961 9.826719 12.352710 6.131578 7.994561 6 7 8 9 10 6 N 0.000000 7 N 5.123584 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609552 10.663843 12.730647 0.000000 10 C 3.197274 2.982263 4.422402 10.315730 0.000000 11 C 2.488973 4.473402 5.862001 10.038162 1.558814 12 C 3.532732 2.428374 3.602885 10.317863 1.548875 13 C 4.647931 3.362820 4.199105 11.764851 1.535959 14 C 3.030563 5.405566 6.924612 10.115399 2.552608 15 C 1.295926 4.929146 6.480436 8.866422 2.545180 16 C 5.505954 4.193953 4.366852 12.869798 2.575183 17 C 5.471193 3.661120 4.525573 12.154458 2.547077 18 C 1.378694 6.016331 7.784965 6.865582 4.404421 19 C 6.838839 5.091019 4.839909 14.169359 3.864693 20 C 6.810632 4.649404 4.983369 13.511651 3.841329 21 C 6.033576 2.199837 1.321850 12.262896 3.532251 22 C 2.313115 6.493644 7.967137 7.770314 4.786893 23 C 7.377818 5.257277 5.110513 14.437717 4.329266 24 C 2.456036 6.720780 8.646523 5.390158 5.504962 25 C 6.433116 1.322148 1.354853 11.768160 4.084452 26 C 3.735057 7.952300 9.793096 4.831895 6.808662 27 C 2.834901 6.440449 8.542261 4.834452 5.529397 28 C 4.871593 8.793506 10.714938 3.509022 7.898501 29 C 4.217821 7.448539 9.580830 3.511582 6.821629 30 C 5.066451 8.570419 10.619601 2.595381 7.905914 31 C 6.468037 9.698412 11.763425 1.159612 9.226411 32 H 3.327088 4.964029 5.975623 10.936278 2.141833 33 H 2.941015 2.716486 4.200882 9.325714 2.162367 34 H 3.963713 3.304068 3.917954 10.955848 2.197212 35 H 2.798410 5.327319 7.104894 9.326711 2.824708 36 H 4.063837 5.509706 6.830688 11.074538 2.769648 37 H 3.273942 6.411381 7.882710 10.188198 3.500172 38 H 3.758884 2.000152 4.091344 9.619182 1.934404 39 H 5.238660 3.566878 4.853745 11.448865 2.708103 40 H 7.575191 5.908118 5.357130 15.012317 4.726863 41 H 7.550838 5.240324 5.595420 13.920312 4.710303 42 H 6.355534 3.227542 2.150854 12.858458 3.921040 43 H 3.355244 7.340102 8.712077 7.736558 5.803122 44 H 7.158305 2.101010 2.148986 11.969077 4.924219 45 H 4.091360 8.411444 10.104178 5.634152 7.119308 46 H 2.461068 5.629321 7.798297 5.654204 4.722919 47 H 5.835866 9.773893 11.635181 3.488798 8.888251 48 H 4.850069 7.532970 9.721007 3.493038 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908654 3.081561 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173013 3.085688 1.393390 3.859421 4.490458 17 C 3.557829 3.644800 1.394750 3.618231 4.906224 18 C 3.671335 4.390769 5.883861 4.291000 2.217237 19 C 4.450756 4.387592 2.448620 4.880430 5.828773 20 C 4.735815 4.804307 2.438019 4.683201 6.161373 21 C 4.826921 2.529375 3.452457 6.031745 5.404835 22 C 3.915543 4.534746 6.174737 4.771416 2.436475 23 C 5.073288 5.078187 2.793414 5.202010 6.525056 24 C 4.936922 5.496858 7.012078 5.346374 3.584050 25 C 5.612069 3.472980 4.080613 6.529612 6.168960 26 C 6.158958 6.675968 8.318079 6.586647 4.723080 27 C 5.214415 5.678884 6.994703 5.425115 4.119271 28 C 7.350360 7.785775 9.413002 7.668709 5.971555 29 C 6.575382 6.946472 8.261458 6.692273 5.504190 30 C 7.531143 7.905143 9.390062 7.716536 6.299791 31 C 8.911609 9.227542 10.690915 9.029895 7.717183 32 H 1.093884 2.827324 2.628898 2.152376 2.111176 33 H 2.842754 1.091791 3.461502 4.175636 2.618885 34 H 2.743000 1.089171 2.866602 4.223853 3.054088 35 H 2.164646 4.179447 3.549301 1.090393 2.748825 36 H 2.171201 4.246905 2.712317 1.092620 3.446459 37 H 2.164334 4.705797 4.022626 1.092554 2.726853 38 H 3.222408 2.419339 2.720796 3.771891 3.750699 39 H 3.737914 3.885610 2.128409 3.606930 4.928000 40 H 5.167163 5.066203 3.424111 5.667720 6.473082 41 H 5.614691 5.714458 3.422377 5.379464 7.016623 42 H 4.981804 2.865564 3.745368 6.269510 5.555495 43 H 4.951031 5.405474 7.173816 5.815565 3.496365 44 H 6.468584 4.456013 4.879422 7.253678 7.021184 45 H 6.341024 6.897345 8.601454 6.865047 4.848797 46 H 4.564510 5.031222 6.130400 4.701221 3.713343 47 H 8.288518 8.712976 10.405918 8.628128 6.867543 48 H 7.040396 7.345946 8.495964 7.042670 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791227 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390403 8.129546 2.423753 0.000000 21 C 3.491752 4.159112 6.818427 4.215562 4.791881 22 C 6.646803 7.273682 1.367406 8.001199 8.542295 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890915 7.762429 1.475678 9.245007 9.135356 25 C 4.666027 4.190043 7.299446 5.280010 4.851728 26 C 9.115345 9.127090 2.510762 10.481139 10.494473 27 C 8.058939 7.517304 2.482092 9.366385 8.896014 28 C 10.301880 10.113293 3.780892 11.660629 11.493860 29 C 9.375993 8.681277 3.761776 10.665400 10.048614 30 C 10.420919 9.916486 4.270238 11.746658 11.294453 31 C 11.767716 11.135085 5.705981 13.078521 12.502724 32 H 2.754507 3.835484 4.311138 3.979370 4.804533 33 H 4.136648 4.474073 3.596611 5.461206 5.726624 34 H 2.925430 4.168179 4.666869 4.207790 5.167327 35 H 4.583807 3.832168 4.100562 5.607195 4.993640 36 H 3.406228 2.990236 5.353787 4.191208 3.845343 37 H 4.579317 4.618841 4.323573 5.545392 5.575173 38 H 3.999824 2.888769 4.900290 5.050714 4.202136 39 H 3.348938 1.083057 6.579384 3.865515 2.147202 40 H 2.151803 3.864852 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897324 3.398482 1.083084 42 H 3.389163 4.640270 7.065922 4.039972 5.153800 43 H 7.562942 8.310610 2.211318 8.906866 9.566118 44 H 5.551183 4.730319 8.029463 6.047679 5.283384 45 H 9.256000 9.530180 2.741044 10.622081 10.870132 46 H 7.278567 6.543906 2.668203 8.543993 7.914396 47 H 11.243196 11.149534 4.656573 12.609544 12.527824 48 H 9.700018 8.750813 4.629251 10.935666 10.086041 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793920 8.835906 0.000000 24 C 7.817034 2.539588 9.776607 0.000000 25 C 2.088616 7.704303 5.338466 7.997330 0.000000 26 C 8.938981 3.035940 11.084367 1.399933 9.195456 27 C 7.884312 3.763271 9.710477 1.399827 7.702774 28 C 9.965337 4.416114 12.180642 2.421252 10.009222 29 C 9.027903 4.946908 10.939482 2.420815 8.652399 30 C 10.007013 5.211785 12.117217 2.794780 9.764408 31 C 11.236814 6.623738 13.388194 4.230548 10.841777 32 H 4.831087 4.224016 4.836646 5.693119 5.969592 33 H 3.243404 3.829502 6.113357 4.585560 3.882362 34 H 2.647156 4.489170 5.156187 5.921540 4.135070 35 H 6.336588 4.874089 5.750327 4.904312 6.507987 36 H 6.022268 5.793400 4.349335 6.405500 6.493236 37 H 6.910325 4.662601 5.961434 5.391936 7.551032 38 H 3.710293 5.646803 5.099104 5.568627 3.194233 39 H 4.615866 7.252670 3.371002 7.380094 4.214267 40 H 4.697740 8.506262 2.160709 9.964718 6.002123 41 H 5.603684 9.413096 2.143075 9.806587 5.336370 42 H 1.080393 6.910513 4.872194 8.184726 3.148067 43 H 7.604658 1.079786 9.805189 2.944074 8.506702 44 H 3.132450 8.545011 5.901568 8.591563 1.080254 45 H 9.156180 2.749302 11.340010 2.161333 9.637422 46 H 7.197662 4.021168 8.793291 2.144979 6.899039 47 H 10.865015 5.081478 13.177748 3.404591 10.970314 48 H 9.296442 5.885197 11.079630 3.404221 8.682663 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726490 4.789537 6.796230 6.025025 6.925645 34 H 6.986996 6.324528 8.191612 7.632524 8.477412 35 H 6.201703 4.737547 7.149407 5.917434 7.029274 36 H 7.666862 6.402980 8.731529 7.639930 8.721939 37 H 6.497215 5.641522 7.608478 6.888007 7.781189 38 H 6.926349 5.151295 7.762804 6.223351 7.459309 39 H 8.772860 6.957396 9.651401 8.028809 9.322649 40 H 11.143026 10.193599 12.371249 11.519813 12.545817 41 H 11.188278 9.440384 12.115173 10.514593 11.810766 42 H 9.238865 8.418568 10.348218 9.620576 10.523001 43 H 2.934095 4.300163 4.263565 5.301775 5.288124 44 H 9.792656 8.146989 10.498747 8.976935 10.127233 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238702 3.322199 0.000000 34 H 9.841014 2.599015 1.779351 0.000000 35 H 8.278153 3.058740 4.261122 4.720132 0.000000 36 H 10.008275 2.496805 4.737955 4.537813 1.776506 37 H 9.099705 2.478573 4.893223 4.857083 1.774729 38 H 8.624281 4.034606 2.557307 3.475649 3.466688 39 H 10.472426 4.285705 4.507769 4.622790 3.501461 40 H 13.904331 4.514574 6.141126 4.681951 6.487682 41 H 12.955629 5.777859 6.575296 6.168822 5.545168 42 H 11.801548 4.751543 3.639202 2.544054 6.733991 43 H 6.629020 5.160645 4.661183 5.263393 5.932408 44 H 11.108839 6.907176 4.771608 5.186596 7.116740 45 H 4.584772 6.835424 5.986982 7.042440 6.638850 46 H 4.601056 5.573717 4.243904 5.789904 3.927049 47 H 2.673484 8.952192 7.713047 9.051017 8.152407 48 H 2.675299 8.048724 6.475265 8.136755 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969471 4.807585 0.000000 39 H 3.114190 4.662189 2.413473 0.000000 40 H 5.007801 6.207917 6.026115 4.947820 0.000000 41 H 4.500206 6.268640 4.752592 2.497633 4.296163 42 H 6.248685 7.041152 4.525519 5.267175 4.289699 43 H 6.833330 5.630707 6.634499 8.310789 9.344201 44 H 7.180140 8.307864 3.719399 4.592621 6.800051 45 H 7.953068 6.665712 7.481916 9.286298 11.196330 46 H 5.601859 5.076265 4.192835 5.928575 9.423361 47 H 9.703383 8.498836 8.809610 10.713106 13.283106 48 H 7.904877 7.330851 6.277398 7.993165 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055552 0.000000 43 H 10.456070 7.579679 0.000000 44 H 5.570321 4.163439 9.350209 0.000000 45 H 11.633133 9.333750 2.299870 10.316058 0.000000 46 H 8.415267 7.800403 4.763203 7.314324 4.292755 47 H 13.169169 11.201618 4.722874 11.469444 2.457479 48 H 10.449398 9.982984 6.317880 8.884011 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407874313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986164821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000147 -0.000001748 -0.000001261 2 9 0.000000077 -0.000001246 -0.000000371 3 9 -0.000000121 0.000000920 -0.000000254 4 8 -0.000000090 0.000000803 0.000000209 5 7 0.000000174 -0.000000347 0.000001866 6 7 0.000000045 -0.000000194 -0.000000825 7 7 -0.000000104 0.000000253 0.000002049 8 7 0.000000040 -0.000000416 0.000002720 9 7 -0.000000105 0.000001182 0.000000352 10 6 -0.000000063 0.000000086 0.000000051 11 6 -0.000000002 -0.000000126 -0.000001014 12 6 0.000000021 -0.000000723 0.000000554 13 6 -0.000000021 0.000000095 -0.000000185 14 6 -0.000000039 0.000000672 -0.000001699 15 6 -0.000000035 -0.000000655 -0.000000831 16 6 0.000000061 -0.000000476 -0.000000381 17 6 -0.000000050 0.000001414 0.000000204 18 6 0.000000030 -0.000000716 -0.000000682 19 6 -0.000000012 -0.000000157 -0.000000336 20 6 -0.000000158 0.000001421 0.000000021 21 6 0.000000057 -0.000001129 0.000001879 22 6 0.000000168 -0.000001817 -0.000000963 23 6 0.000000047 0.000000791 -0.000000191 24 6 0.000000035 -0.000000358 -0.000000558 25 6 -0.000000052 0.000000326 0.000002814 26 6 0.000000140 -0.000000805 -0.000000724 27 6 -0.000000016 0.000000513 -0.000000171 28 6 0.000000017 -0.000000419 -0.000000642 29 6 0.000000104 0.000000950 0.000000170 30 6 -0.000000006 0.000000439 -0.000000047 31 6 -0.000000206 0.000000803 0.000000217 32 1 0.000000096 -0.000000856 -0.000001292 33 1 0.000000056 -0.000000795 0.000000828 34 1 0.000000098 -0.000001352 0.000000467 35 1 -0.000000054 0.000001158 -0.000001450 36 1 -0.000000050 0.000000947 -0.000001764 37 1 -0.000000037 0.000000374 -0.000002408 38 1 -0.000000034 0.000000922 0.000000998 39 1 -0.000000147 0.000001720 0.000000209 40 1 0.000000052 -0.000000738 -0.000000501 41 1 -0.000000152 0.000002149 0.000000115 42 1 0.000000110 -0.000001549 0.000001784 43 1 0.000000159 -0.000002300 -0.000001034 44 1 -0.000000072 0.000000829 0.000003322 45 1 0.000000107 -0.000001589 -0.000000985 46 1 -0.000000109 0.000000954 -0.000000043 47 1 0.000000029 -0.000000870 -0.000000619 48 1 -0.000000136 0.000001663 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000000919 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 0.000000043 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -1.82D-11 DEPred=-3.54D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.79716779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -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 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.572831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716857 2.594897 2 9 0 -3.549018 -0.961874 1.776661 3 9 0 -6.994106 -0.947364 -1.385877 4 8 0 -0.814747 0.224935 -1.275971 5 7 0 -2.101908 2.015407 0.698691 6 7 0 1.550928 -1.060916 0.252293 7 7 0 -1.836208 2.723543 -0.423178 8 7 0 -3.642108 3.569127 0.631608 9 7 0 8.616251 1.014742 -1.665553 10 6 0 -1.510494 -0.227554 -0.142382 11 6 0 -0.881037 -1.589881 0.279221 12 6 0 -1.350832 0.812441 0.994249 13 6 0 -2.997671 -0.432030 -0.467445 14 6 0 -0.814496 -2.562920 -0.902287 15 6 0 0.484313 -1.420828 0.894335 16 6 0 -3.942820 -0.785177 0.493552 17 6 0 -3.470368 -0.263540 -1.768789 18 6 0 2.651576 -0.990968 1.079625 19 6 0 -5.287141 -0.963904 0.218978 20 6 0 -4.810632 -0.433419 -2.097508 21 6 0 -3.185556 2.525983 1.302949 22 6 0 2.407050 -1.309671 2.386696 23 6 0 -5.697939 -0.780532 -1.092153 24 6 0 3.945299 -0.575425 0.504096 25 6 0 -2.786471 3.642798 -0.416287 26 6 0 5.143792 -0.717365 1.213517 27 6 0 3.978005 -0.023379 -0.781863 28 6 0 6.346651 -0.308200 0.660813 29 6 0 5.176108 0.387203 -1.344904 30 6 0 6.366445 0.247971 -0.623231 31 6 0 7.610794 0.671966 -1.200513 32 1 0 -1.537709 -2.008202 1.047577 33 1 0 -0.294335 1.072322 1.085262 34 1 0 -1.710220 0.424356 1.946365 35 1 0 -0.148928 -2.172576 -1.672746 36 1 0 -1.807665 -2.710412 -1.333194 37 1 0 -0.435140 -3.531217 -0.567378 38 1 0 -0.997095 1.175219 -1.371434 39 1 0 -2.754322 0.001182 -2.537042 40 1 0 -5.985202 -1.234264 1.000757 41 1 0 -5.166138 -0.300269 -3.111883 42 1 0 -3.593504 2.113617 2.214421 43 1 0 3.090658 -1.315281 3.222510 44 1 0 -2.856920 4.391242 -1.192056 45 1 0 5.146234 -1.162925 2.202317 46 1 0 3.049899 0.079718 -1.331656 47 1 0 7.271348 -0.422563 1.214916 48 1 0 5.194720 0.816559 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605397 4.266534 6.290536 0.000000 5 N 5.066721 3.481429 6.087449 2.960045 0.000000 6 N 2.560455 5.323811 8.701386 3.096033 4.796483 7 N 5.960377 4.621181 6.403614 2.830845 1.353013 8 N 7.148888 4.674375 5.975352 4.776657 2.188781 9 N 9.351761 12.796469 15.735670 9.472027 11.021339 10 C 3.851075 2.894397 5.668722 1.404932 2.467398 11 C 2.836571 3.123274 6.368280 2.390935 3.829436 12 C 3.658198 2.931277 6.372477 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855208 14 C 3.924391 4.149424 6.405580 2.812788 5.018131 15 C 1.746808 4.154143 7.832643 3.017668 4.305175 16 C 5.227567 1.353762 3.587325 3.733146 3.357724 17 C 6.243754 3.614426 3.609843 2.744777 3.626946 18 C 2.535818 6.239718 9.955892 4.363788 5.637288 19 C 6.533474 2.333978 2.342982 4.863179 4.387724 20 C 7.389968 4.108542 2.353320 4.132245 4.599202 21 C 5.931038 3.538595 5.813689 4.191227 1.341681 22 C 1.716823 5.997321 10.136336 5.113718 5.851171 23 C 7.488397 3.588989 1.339461 4.989019 4.894470 24 C 3.983694 7.611409 11.107696 5.144633 6.581716 25 C 7.093359 5.156889 6.301895 4.038383 2.088110 26 C 4.710919 8.714463 12.415246 6.526076 7.761009 27 C 4.967476 8.005180 11.027502 4.824550 6.581340 28 C 6.084588 9.979813 13.511967 7.437807 8.762347 29 C 6.286457 9.364401 12.243237 5.993449 7.732843 30 C 6.762838 10.273247 13.435579 7.210833 8.751246 31 C 8.194579 11.665094 14.695567 8.437729 9.987412 32 H 2.779035 2.381540 6.067895 3.302794 4.077925 33 H 3.339743 3.899865 7.421091 2.562091 2.075130 34 H 3.327040 2.309028 6.395694 3.350386 2.059502 35 H 4.385498 4.992477 6.959878 2.519683 5.193943 36 H 4.792730 3.969999 5.478164 3.099262 5.152524 37 H 3.834293 4.668220 7.096920 3.841208 5.928413 38 H 5.211154 4.581482 6.361581 0.972319 2.492378 39 H 6.448610 4.490774 4.494517 2.324289 3.866874 40 H 6.940285 2.571228 2.606957 5.834925 5.072630 41 H 8.342751 5.191402 2.596015 4.751949 5.410392 42 H 5.805424 3.106808 5.822014 4.844734 2.128836 43 H 2.454235 6.804460 11.093920 6.153112 6.665275 44 H 8.042143 6.160205 6.756818 4.640650 3.128827 45 H 4.446119 8.707986 12.661337 7.039740 8.055945 46 H 4.891284 7.368329 10.096528 3.867775 5.866031 47 H 6.788082 10.848352 14.510090 8.485794 9.698872 48 H 7.106960 9.826717 12.352718 6.131583 7.994555 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967698 2.255850 0.000000 9 N 7.609551 10.663836 12.730640 0.000000 10 C 3.197275 2.982266 4.422401 10.315731 0.000000 11 C 2.488973 4.473404 5.862001 10.038161 1.558813 12 C 3.532729 2.428375 3.602885 10.317859 1.548875 13 C 4.647932 3.362826 4.199105 11.764854 1.535959 14 C 3.030562 5.405566 6.924610 10.115396 2.552607 15 C 1.295926 4.929145 6.480435 8.866422 2.545180 16 C 5.505953 4.193963 4.366858 12.869798 2.575183 17 C 5.471197 3.661122 4.525565 12.154465 2.547076 18 C 1.378694 6.016329 7.784963 6.865582 4.404422 19 C 6.838839 5.091028 4.839914 14.169361 3.864693 20 C 6.810636 4.649408 4.983362 13.511659 3.841328 21 C 6.033573 2.199837 1.321850 12.262891 3.532249 22 C 2.313115 6.493646 7.967140 7.770314 4.786895 23 C 7.377820 5.257284 5.110511 14.437722 4.329265 24 C 2.456036 6.720777 8.646521 5.390158 5.504963 25 C 6.433114 1.322148 1.354853 11.768152 4.084454 26 C 3.735057 7.952297 9.793094 4.831895 6.808664 27 C 2.834901 6.440443 8.542256 4.834452 5.529399 28 C 4.871593 8.793502 10.714935 3.509022 7.898503 29 C 4.217821 7.448533 9.580824 3.511581 6.821630 30 C 5.066451 8.570413 10.619597 2.595381 7.905916 31 C 6.468036 9.698405 11.763419 1.159612 9.226412 32 H 3.327087 4.964035 5.975628 10.936277 2.141834 33 H 2.941010 2.716485 4.200884 9.325708 2.162367 34 H 3.963711 3.304068 3.917954 10.955843 2.197212 35 H 2.798405 5.327318 7.104893 9.326704 2.824710 36 H 4.063835 5.509702 6.830684 11.074532 2.769644 37 H 3.273946 6.411382 7.882709 10.188200 3.500171 38 H 3.758884 2.000153 4.091341 9.619183 1.934404 39 H 5.238666 3.566877 4.853734 11.448875 2.708103 40 H 7.575190 5.908128 5.357138 15.012316 4.726863 41 H 7.550844 5.240326 5.595410 13.920322 4.710303 42 H 6.355533 3.227542 2.150854 12.858454 3.921038 43 H 3.355244 7.340105 8.712081 7.736559 5.803124 44 H 7.158302 2.101011 2.148986 11.969069 4.924221 45 H 4.091360 8.411442 10.104178 5.634152 7.119310 46 H 2.461068 5.629315 7.798291 5.654204 4.722921 47 H 5.835866 9.773889 11.635178 3.488798 8.888253 48 H 4.850069 7.532962 9.720999 3.493037 7.133056 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529296 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173012 3.085690 1.393390 3.859424 4.490456 17 C 3.557831 3.644798 1.394750 3.618236 4.906226 18 C 3.671335 4.390768 5.883862 4.290999 2.217237 19 C 4.450756 4.387593 2.448620 4.880434 5.828771 20 C 4.735817 4.804305 2.438019 4.683207 6.161375 21 C 4.826921 2.529375 3.452454 6.031743 5.404834 22 C 3.915544 4.534748 6.174737 4.771415 2.436475 23 C 5.073288 5.078186 2.793414 5.202016 6.525056 24 C 4.936922 5.496855 7.012080 5.346372 3.584050 25 C 5.612070 3.472981 4.080618 6.529611 6.168960 26 C 6.158958 6.675966 8.318081 6.586646 4.723080 27 C 5.214415 5.678880 6.994706 5.425112 4.119271 28 C 7.350359 7.785772 9.413004 7.668707 5.971555 29 C 6.575382 6.946468 8.261461 6.692270 5.504190 30 C 7.531142 7.905139 9.390065 7.716534 6.299791 31 C 8.911608 9.227538 10.690918 9.029892 7.717183 32 H 1.093884 2.827330 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743002 1.089171 2.866601 4.223856 3.054087 35 H 2.164646 4.179445 3.549308 1.090393 2.748822 36 H 2.171201 4.246903 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419338 2.720799 3.771886 3.750699 39 H 3.737916 3.885607 2.128408 3.606933 4.928004 40 H 5.167163 5.066204 3.424111 5.667724 6.473079 41 H 5.614693 5.714456 3.422377 5.379470 7.016626 42 H 4.981804 2.865564 3.745363 6.269510 5.555495 43 H 4.951032 5.405477 7.173817 5.815564 3.496365 44 H 6.468586 4.456013 4.879429 7.253677 7.021184 45 H 6.341024 6.897345 8.601455 6.865046 4.848798 46 H 4.564510 5.031218 6.130404 4.701218 3.713342 47 H 8.288518 8.712974 10.405920 8.628125 6.867543 48 H 7.040395 7.345941 8.495967 7.042667 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791231 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491755 4.159102 6.818426 4.215562 4.791872 22 C 6.646800 7.273684 1.367406 8.001196 8.542296 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890914 7.762434 1.475678 9.245006 9.135361 25 C 4.666038 4.190042 7.299445 5.280020 4.851729 26 C 9.115343 9.127095 2.510762 10.481138 10.494478 27 C 8.058939 7.517311 2.482092 9.366387 8.896021 28 C 10.301878 10.113299 3.780892 11.660629 11.493866 29 C 9.375994 8.681284 3.761776 10.665402 10.048622 30 C 10.420919 9.916493 4.270238 11.746659 11.294460 31 C 11.767716 11.135092 5.705981 13.078522 12.502732 32 H 2.754505 3.835484 4.311137 3.979369 4.804532 33 H 4.136649 4.474072 3.596609 5.461206 5.726623 34 H 2.925430 4.168176 4.666867 4.207790 5.167324 35 H 4.583813 3.832181 4.100557 5.607204 4.993653 36 H 3.406233 2.990236 5.353785 4.191215 3.845346 37 H 4.579316 4.618843 4.323575 5.545391 5.575175 38 H 3.999827 2.888771 4.900291 5.050717 4.202138 39 H 3.348938 1.083057 6.579391 3.865514 2.147202 40 H 2.151803 3.864851 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398482 1.083084 42 H 3.389162 4.640259 7.065921 4.039967 5.153788 43 H 7.562939 8.310613 2.211318 8.906862 9.566120 44 H 5.551195 4.730321 8.029461 6.047692 5.283388 45 H 9.255997 9.530184 2.741044 10.622079 10.870136 46 H 7.278569 6.543913 2.668203 8.543995 7.914404 47 H 11.243195 11.149540 4.656573 12.609543 12.527829 48 H 9.700019 8.750821 4.629251 10.935669 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793915 8.835905 0.000000 24 C 7.817032 2.539588 9.776610 0.000000 25 C 2.088616 7.704305 5.338472 7.997326 0.000000 26 C 8.938979 3.035940 11.084369 1.399933 9.195453 27 C 7.884307 3.763272 9.710482 1.399827 7.702768 28 C 9.965335 4.416114 12.180645 2.421252 10.009218 29 C 9.027898 4.946908 10.939487 2.420815 8.652393 30 C 10.007009 5.211786 12.117221 2.794780 9.764402 31 C 11.236809 6.623738 13.388199 4.230548 10.841770 32 H 4.831092 4.224016 4.836645 5.693118 5.969599 33 H 3.243405 3.829504 6.113357 4.585556 3.882362 34 H 2.647156 4.489171 5.156185 5.921537 4.135070 35 H 6.336586 4.874084 5.750339 4.904306 6.507987 36 H 6.022265 5.793399 4.349341 6.405497 6.493232 37 H 6.910325 4.662603 5.961435 5.391939 7.551031 38 H 3.710290 5.646806 5.099107 5.568628 3.194232 39 H 4.615854 7.252675 3.371002 7.380102 4.214261 40 H 4.697744 8.506257 2.160709 9.964716 6.002135 41 H 5.603672 9.413099 2.143075 9.806594 5.336368 42 H 1.080393 6.910516 4.872184 8.184724 3.148067 43 H 7.604662 1.079786 9.805188 2.944075 8.506705 44 H 3.132450 8.545013 5.901577 8.591559 1.080254 45 H 9.156181 2.749302 11.340011 2.161333 9.637421 46 H 7.197657 4.021169 8.793297 2.144979 6.899033 47 H 10.865013 5.081478 13.177750 3.404590 10.970310 48 H 9.296436 5.885197 11.079636 3.404221 8.682655 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387941 33 H 5.726488 4.789531 6.796226 6.025018 6.925640 34 H 6.986993 6.324524 8.191608 7.632519 8.477408 35 H 6.201696 4.737541 7.149400 5.917428 7.029268 36 H 7.666859 6.402976 8.731526 7.639924 8.721935 37 H 6.497218 5.641524 7.608481 6.888009 7.781192 38 H 6.926351 5.151296 7.762806 6.223352 7.459310 39 H 8.772868 6.957406 9.651409 8.028819 9.322659 40 H 11.143023 10.193600 12.371246 11.519814 12.545817 41 H 11.188285 9.440393 12.115181 10.514604 11.810776 42 H 9.238865 8.418565 10.348216 9.620572 10.522998 43 H 2.934095 4.300163 4.263566 5.301776 5.288124 44 H 9.792653 8.146984 10.498742 8.976928 10.127226 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238697 3.322203 0.000000 34 H 9.841009 2.599023 1.779351 0.000000 35 H 8.278146 3.058740 4.261116 4.720132 0.000000 36 H 10.008269 2.496807 4.737950 4.537816 1.776506 37 H 9.099707 2.478570 4.893222 4.857087 1.774729 38 H 8.624282 4.034606 2.557306 3.475648 3.466685 39 H 10.472435 4.285705 4.507767 4.622787 3.501473 40 H 13.904330 4.514572 6.141127 4.681951 6.487691 41 H 12.955639 5.777858 6.575294 6.168818 5.545183 42 H 11.801544 4.751549 3.639205 2.544055 6.733990 43 H 6.629021 5.160645 4.661187 5.263394 5.932402 44 H 11.108831 6.907182 4.771608 5.186597 7.116740 45 H 4.584772 6.835423 5.986981 7.042439 6.638844 46 H 4.601056 5.573717 4.243897 5.789899 3.927043 47 H 2.673484 8.952191 7.713044 9.051014 8.152400 48 H 2.675298 8.048723 6.475257 8.136750 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807581 0.000000 39 H 3.114186 4.662191 2.413473 0.000000 40 H 5.007809 6.207916 6.026118 4.947820 0.000000 41 H 4.500208 6.268642 4.752594 2.497633 4.296163 42 H 6.248684 7.041152 4.525516 5.267163 4.289698 43 H 6.833330 5.630708 6.634503 8.310795 9.344195 44 H 7.180136 8.307864 3.719399 4.592618 6.800066 45 H 7.953066 6.665715 7.481919 9.286305 11.196325 46 H 5.601854 5.076266 4.192835 5.928584 9.423362 47 H 9.703380 8.498839 8.809612 10.713114 13.283103 48 H 7.904871 7.330853 6.277398 7.993175 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055538 0.000000 43 H 10.456073 7.579684 0.000000 44 H 5.570323 4.163438 9.350213 0.000000 45 H 11.633139 9.333751 2.299869 10.316056 0.000000 46 H 8.415276 7.800399 4.763204 7.314318 4.292756 47 H 13.169176 11.201617 4.722875 11.469440 2.457479 48 H 10.449410 9.982979 6.317881 8.884003 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406602741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5984893328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2438 950. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000189 -0.000001902 -0.000001160 2 9 0.000000150 -0.000001289 -0.000000385 3 9 -0.000000018 0.000000961 -0.000000243 4 8 -0.000000090 0.000001046 0.000000308 5 7 -0.000000006 -0.000000577 0.000001349 6 7 -0.000000061 -0.000000204 -0.000000816 7 7 0.000000107 0.000000267 0.000002142 8 7 -0.000000023 -0.000000422 0.000002870 9 7 -0.000000026 0.000001199 0.000000314 10 6 -0.000000053 0.000000176 -0.000000081 11 6 0.000000057 -0.000000237 -0.000000911 12 6 0.000000008 -0.000000678 0.000000691 13 6 -0.000000041 0.000000340 0.000000022 14 6 0.000000000 0.000000595 -0.000001726 15 6 0.000000003 -0.000000700 -0.000000968 16 6 -0.000000001 -0.000000262 -0.000000438 17 6 -0.000000139 0.000001148 0.000000013 18 6 0.000000179 -0.000000855 -0.000000692 19 6 0.000000077 -0.000000208 -0.000000271 20 6 -0.000000020 0.000001475 0.000000003 21 6 0.000000060 -0.000000852 0.000002163 22 6 0.000000042 -0.000001564 -0.000001004 23 6 -0.000000156 0.000000696 -0.000000231 24 6 0.000000003 -0.000000408 -0.000000514 25 6 -0.000000036 0.000000084 0.000002711 26 6 0.000000076 -0.000000868 -0.000000635 27 6 -0.000000036 0.000000570 -0.000000236 28 6 0.000000101 -0.000000465 -0.000000471 29 6 -0.000000075 0.000000965 0.000000037 30 6 -0.000000005 0.000000430 -0.000000075 31 6 -0.000000162 0.000000822 0.000000202 32 1 0.000000039 -0.000000727 -0.000001267 33 1 0.000000040 -0.000000788 0.000000842 34 1 0.000000103 -0.000001431 0.000000469 35 1 -0.000000098 0.000001149 -0.000001455 36 1 -0.000000049 0.000000912 -0.000001746 37 1 -0.000000025 0.000000388 -0.000002387 38 1 -0.000000037 0.000000910 0.000000939 39 1 -0.000000147 0.000001759 0.000000221 40 1 0.000000032 -0.000000731 -0.000000489 41 1 -0.000000163 0.000002162 0.000000117 42 1 0.000000123 -0.000001612 0.000001744 43 1 0.000000167 -0.000002258 -0.000001009 44 1 -0.000000070 0.000000791 0.000003314 45 1 0.000000111 -0.000001526 -0.000001037 46 1 -0.000000051 0.000000937 -0.000000011 47 1 0.000000051 -0.000000857 -0.000000595 48 1 -0.000000131 0.000001640 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.73D-12 DEPred=-4.57D-12 R= 5.97D-01 Trust test= 5.97D-01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.58197112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 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-3.12982 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.639122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716849 2.594899 2 9 0 -3.549022 -0.961862 1.776659 3 9 0 -6.994101 -0.947370 -1.385889 4 8 0 -0.814744 0.224942 -1.275968 5 7 0 -2.101914 2.015406 0.698698 6 7 0 1.550929 -1.060915 0.252292 7 7 0 -1.836221 2.723543 -0.423173 8 7 0 -3.642117 3.569124 0.631624 9 7 0 8.616254 1.014730 -1.665557 10 6 0 -1.510493 -0.227550 -0.142382 11 6 0 -0.881037 -1.589877 0.279222 12 6 0 -1.350832 0.812443 0.994252 13 6 0 -2.997669 -0.432027 -0.467448 14 6 0 -0.814496 -2.562918 -0.902285 15 6 0 0.484314 -1.420825 0.894336 16 6 0 -3.942821 -0.785169 0.493548 17 6 0 -3.470363 -0.263544 -1.768794 18 6 0 2.651577 -0.990965 1.079625 19 6 0 -5.287140 -0.963899 0.218971 20 6 0 -4.810625 -0.433426 -2.097516 21 6 0 -3.185558 2.525982 1.302963 22 6 0 2.407050 -1.309662 2.386697 23 6 0 -5.697935 -0.780535 -1.092162 24 6 0 3.945300 -0.575426 0.504094 25 6 0 -2.786488 3.642794 -0.416278 26 6 0 5.143794 -0.717367 1.213516 27 6 0 3.978007 -0.023381 -0.781865 28 6 0 6.346653 -0.308205 0.660810 29 6 0 5.176111 0.387198 -1.344907 30 6 0 6.366447 0.247965 -0.623234 31 6 0 7.610797 0.671957 -1.200517 32 1 0 -1.537710 -2.008197 1.047578 33 1 0 -0.294337 1.072327 1.085262 34 1 0 -1.710217 0.424355 1.946367 35 1 0 -0.148929 -2.172574 -1.672745 36 1 0 -1.807665 -2.710411 -1.333191 37 1 0 -0.435139 -3.531214 -0.567375 38 1 0 -0.997096 1.175225 -1.371432 39 1 0 -2.754315 0.001174 -2.537046 40 1 0 -5.985203 -1.234257 1.000749 41 1 0 -5.166129 -0.300282 -3.111893 42 1 0 -3.593499 2.113614 2.214438 43 1 0 3.090657 -1.315268 3.222512 44 1 0 -2.856944 4.391237 -1.192047 45 1 0 5.146235 -1.162926 2.202316 46 1 0 3.049901 0.079718 -1.331658 47 1 0 7.271350 -0.422570 1.214913 48 1 0 5.194723 0.816554 -2.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605395 4.266533 6.290536 0.000000 5 N 5.066716 3.481415 6.087450 2.960046 0.000000 6 N 2.560455 5.323815 8.701384 3.096033 4.796488 7 N 5.960375 4.621163 6.403604 2.830844 1.353013 8 N 7.148881 4.674355 5.975355 4.776661 2.188781 9 N 9.351761 12.796473 15.735668 9.472026 11.021351 10 C 3.851073 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123278 6.368278 2.390937 3.829434 12 C 3.658193 2.931271 6.372479 2.405503 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855206 14 C 3.924392 4.149428 6.405574 2.812792 5.018131 15 C 1.746808 4.154147 7.832641 3.017668 4.305175 16 C 5.227569 1.353762 3.587325 3.733146 3.357715 17 C 6.243752 3.614425 3.609843 2.744778 3.626952 18 C 2.535818 6.239722 9.955891 4.363787 5.637291 19 C 6.533476 2.333978 2.342982 4.863179 4.387718 20 C 7.389967 4.108542 2.353320 4.132246 4.599208 21 C 5.931029 3.538579 5.813699 4.191232 1.341681 22 C 1.716823 5.997324 10.136335 5.113715 5.851168 23 C 7.488398 3.588989 1.339461 4.989020 4.894470 24 C 3.983694 7.611413 11.107694 5.144631 6.581723 25 C 7.093355 5.156867 6.301885 4.038385 2.088110 26 C 4.710919 8.714468 12.415244 6.526075 7.761015 27 C 4.967477 8.005183 11.027500 4.824549 6.581349 28 C 6.084588 9.979818 13.511966 7.437806 8.762356 29 C 6.286458 9.364405 12.243235 5.993448 7.732853 30 C 6.762838 10.273251 13.435577 7.210832 8.751256 31 C 8.194579 11.665097 14.695565 8.437729 9.987423 32 H 2.779036 2.381544 6.067893 3.302795 4.077919 33 H 3.339741 3.899863 7.421092 2.562088 2.075130 34 H 3.327031 2.309025 6.395701 3.350385 2.059502 35 H 4.385500 4.992479 6.959871 2.519688 5.193945 36 H 4.792731 3.970002 5.478158 3.099269 5.152524 37 H 3.834295 4.668226 7.096914 3.841212 5.928412 38 H 5.211153 4.581478 6.361579 0.972319 2.492381 39 H 6.448607 4.490774 4.494517 2.324290 3.866884 40 H 6.940289 2.571228 2.606957 5.834925 5.072621 41 H 8.342748 5.191402 2.596015 4.751950 5.410400 42 H 5.805412 3.106796 5.822034 4.844739 2.128836 43 H 2.454235 6.804463 11.093920 6.153107 6.665270 44 H 8.042140 6.160183 6.756801 4.640650 3.128827 45 H 4.446119 8.707991 12.661337 7.039738 8.055950 46 H 4.891284 7.368331 10.096526 3.867774 5.866040 47 H 6.788082 10.848356 14.510089 8.485793 9.698880 48 H 7.106961 9.826720 12.352715 6.131582 7.994566 6 7 8 9 10 6 N 0.000000 7 N 5.123589 0.000000 8 N 6.967703 2.255851 0.000000 9 N 7.609551 10.663855 12.730657 0.000000 10 C 3.197276 2.982263 4.422401 10.315733 0.000000 11 C 2.488972 4.473402 5.861999 10.038161 1.558814 12 C 3.532732 2.428374 3.602884 10.317864 1.548875 13 C 4.647932 3.362817 4.199104 11.764854 1.535959 14 C 3.030561 5.405565 6.924612 10.115395 2.552608 15 C 1.295926 4.929148 6.480435 8.866422 2.545180 16 C 5.505954 4.193948 4.366847 12.869800 2.575183 17 C 5.471194 3.661120 4.525577 12.154462 2.547077 18 C 1.378694 6.016337 7.784967 6.865582 4.404422 19 C 6.838839 5.091014 4.839905 14.169362 3.864693 20 C 6.810633 4.649404 4.983374 13.511656 3.841328 21 C 6.033577 2.199838 1.321850 12.262902 3.532251 22 C 2.313115 6.493647 7.967135 7.770314 4.786893 23 C 7.377818 5.257275 5.110514 14.437720 4.329266 24 C 2.456036 6.720789 8.646528 5.390158 5.504964 25 C 6.433121 1.322148 1.354853 11.768175 4.084451 26 C 3.735057 7.952309 9.793101 4.831895 6.808665 27 C 2.834902 6.440459 8.542268 4.834451 5.529400 28 C 4.871593 8.793517 10.714945 3.509022 7.898504 29 C 4.217821 7.448550 9.580839 3.511581 6.821631 30 C 5.066451 8.570431 10.619610 2.595381 7.905917 31 C 6.468037 9.698424 11.763435 1.159612 9.226413 32 H 3.327088 4.964028 5.975621 10.936278 2.141833 33 H 2.941015 2.716486 4.200883 9.325715 2.162367 34 H 3.963710 3.304068 3.917953 10.955846 2.197212 35 H 2.798405 5.327321 7.104898 9.326703 2.824710 36 H 4.063835 5.509701 6.830686 11.074531 2.769646 37 H 3.273943 6.411381 7.882709 10.188196 3.500172 38 H 3.758888 2.000153 4.091347 9.619188 1.934404 39 H 5.238661 3.566882 4.853753 11.448871 2.708103 40 H 7.575192 5.908111 5.357123 15.012318 4.726864 41 H 7.550839 5.240325 5.595429 13.920317 4.710303 42 H 6.355533 3.227543 2.150854 12.858460 3.921041 43 H 3.355244 7.340105 8.712074 7.736558 5.803122 44 H 7.158311 2.101010 2.148986 11.969097 4.924217 45 H 4.091360 8.411452 10.104182 5.634152 7.119310 46 H 2.461069 5.629329 7.798304 5.654204 4.722922 47 H 5.835866 9.773904 11.635188 3.488798 8.888253 48 H 4.850070 7.532981 9.721016 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892270 3.867348 2.493818 0.000000 16 C 3.173013 3.085689 1.393390 3.859424 4.490458 17 C 3.557828 3.644802 1.394750 3.618229 4.906223 18 C 3.671335 4.390769 5.883861 4.290998 2.217238 19 C 4.450756 4.387593 2.448620 4.880432 5.828772 20 C 4.735813 4.804309 2.438019 4.683199 6.161372 21 C 4.826920 2.529375 3.452459 6.031745 5.404832 22 C 3.915544 4.534744 6.174736 4.771416 2.436475 23 C 5.073287 5.078189 2.793414 5.202010 6.525055 24 C 4.936922 5.496858 7.012080 5.346371 3.584050 25 C 5.612068 3.472980 4.080610 6.529610 6.168961 26 C 6.158958 6.675969 8.318081 6.586645 4.723080 27 C 5.214415 5.678884 6.994706 5.425112 4.119271 28 C 7.350359 7.785776 9.413004 7.668706 5.971556 29 C 6.575382 6.946473 8.261461 6.692269 5.504191 30 C 7.531143 7.905144 9.390065 7.716533 6.299791 31 C 8.911608 9.227543 10.690918 9.029891 7.717183 32 H 1.093884 2.827326 2.628896 2.152375 2.111177 33 H 2.842754 1.091791 3.461502 4.175634 2.618885 34 H 2.742999 1.089171 2.866605 4.223853 3.054083 35 H 2.164646 4.179446 3.549305 1.090393 2.748823 36 H 2.171201 4.246903 2.712316 1.092620 3.446458 37 H 2.164334 4.705797 4.022624 1.092554 2.726854 38 H 3.222408 2.419339 2.720797 3.771890 3.750700 39 H 3.737912 3.885613 2.128408 3.606925 4.928000 40 H 5.167164 5.066203 3.424111 5.667724 6.473081 41 H 5.614689 5.714461 3.422377 5.379460 7.016622 42 H 4.981803 2.865564 3.745373 6.269511 5.555491 43 H 4.951032 5.405472 7.173815 5.815565 3.496365 44 H 6.468583 4.456012 4.879418 7.253676 7.021186 45 H 6.341024 6.897346 8.601455 6.865045 4.848797 46 H 4.564510 5.031223 6.130403 4.701218 3.713343 47 H 8.288518 8.712977 10.405920 8.628124 6.867543 48 H 7.040396 7.345947 8.495967 7.042667 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791228 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390403 8.129547 2.423753 0.000000 21 C 3.491750 4.159118 6.818427 4.215561 4.791888 22 C 6.646801 7.273681 1.367406 8.001197 8.542294 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890916 7.762432 1.475678 9.245007 9.135358 25 C 4.666021 4.190043 7.299452 5.280003 4.851728 26 C 9.115345 9.127092 2.510762 10.481139 10.494475 27 C 8.058941 7.517308 2.482092 9.366387 8.896018 28 C 10.301881 10.113296 3.780893 11.660630 11.493863 29 C 9.375995 8.681281 3.761776 10.665402 10.048619 30 C 10.420920 9.916490 4.270238 11.746660 11.294457 31 C 11.767717 11.135089 5.705981 13.078523 12.502728 32 H 2.754507 3.835481 4.311138 3.979369 4.804529 33 H 4.136649 4.474074 3.596612 5.461206 5.726625 34 H 2.925432 4.168182 4.666865 4.207793 5.167331 35 H 4.583812 3.832172 4.100557 5.607201 4.993644 36 H 3.406233 2.990229 5.353785 4.191212 3.845338 37 H 4.579318 4.618837 4.323574 5.545391 5.575168 38 H 3.999824 2.888772 4.900293 5.050714 4.202138 39 H 3.348938 1.083056 6.579386 3.865514 2.147202 40 H 2.151803 3.864851 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897325 3.398483 1.083084 42 H 3.389165 4.640279 7.065918 4.039976 5.153810 43 H 7.562940 8.310610 2.211318 8.906863 9.566117 44 H 5.551175 4.730318 8.029470 6.047670 5.283381 45 H 9.256000 9.530182 2.741044 10.622081 10.870133 46 H 7.278569 6.543910 2.668203 8.543995 7.914401 47 H 11.243197 11.149537 4.656573 12.609545 12.527826 48 H 9.700020 8.750819 4.629251 10.935669 10.086047 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793925 8.835904 0.000000 24 C 7.817036 2.539588 9.776609 0.000000 25 C 2.088616 7.704305 5.338462 7.997339 0.000000 26 C 8.938982 3.035940 11.084368 1.399933 9.195466 27 C 7.884315 3.763271 9.710480 1.399827 7.702784 28 C 9.965341 4.416115 12.180644 2.421252 10.009234 29 C 9.027907 4.946908 10.939486 2.420815 8.652412 30 C 10.007017 5.211786 12.117220 2.794780 9.764421 31 C 11.236819 6.623738 13.388197 4.230547 10.841791 32 H 4.831087 4.224016 4.836643 5.693119 5.969591 33 H 3.243403 3.829503 6.113358 4.585560 3.882362 34 H 2.647156 4.489164 5.156191 5.921536 4.135069 35 H 6.336591 4.874086 5.750332 4.904306 6.507990 36 H 6.022268 5.793400 4.349335 6.405497 6.493230 37 H 6.910324 4.662604 5.961430 5.391937 7.551030 38 H 3.710296 5.646804 5.099105 5.568631 3.194235 39 H 4.615874 7.252670 3.371002 7.380098 4.214272 40 H 4.697738 8.506259 2.160709 9.964719 6.002114 41 H 5.603693 9.413095 2.143075 9.806590 5.336373 42 H 1.080393 6.910505 4.872203 8.184724 3.148067 43 H 7.604653 1.079786 9.805187 2.944074 8.506703 44 H 3.132450 8.545015 5.901562 8.591574 1.080254 45 H 9.156181 2.749302 11.340010 2.161333 9.637430 46 H 7.197665 4.021168 8.793295 2.144979 6.899048 47 H 10.865018 5.081478 13.177749 3.404591 10.970326 48 H 9.296448 5.885197 11.079634 3.404221 8.682676 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726492 4.789537 6.796232 6.025024 6.925646 34 H 6.986993 6.324525 8.191609 7.632521 8.477410 35 H 6.201696 4.737541 7.149400 5.917428 7.029268 36 H 7.666859 6.402976 8.731525 7.639924 8.721934 37 H 6.497215 5.641521 7.608477 6.888007 7.781188 38 H 6.926354 5.151301 7.762810 6.223357 7.459315 39 H 8.772864 6.957401 9.651405 8.028815 9.322655 40 H 11.143025 10.193601 12.371249 11.519816 12.545819 41 H 11.188280 9.440388 12.115176 10.514599 11.810771 42 H 9.238862 8.418568 10.348216 9.620577 10.523001 43 H 2.934096 4.300163 4.263566 5.301775 5.288124 44 H 9.792669 8.147003 10.498763 8.976951 10.127250 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238703 3.322202 0.000000 34 H 9.841011 2.599017 1.779351 0.000000 35 H 8.278146 3.058740 4.261119 4.720131 0.000000 36 H 10.008269 2.496807 4.737952 4.537814 1.776506 37 H 9.099704 2.478571 4.893223 4.857082 1.774729 38 H 8.624286 4.034606 2.557304 3.475649 3.466690 39 H 10.472431 4.285701 4.507769 4.622793 3.501462 40 H 13.904332 4.514574 6.141127 4.681954 6.487689 41 H 12.955634 5.777854 6.575297 6.168826 5.545171 42 H 11.801548 4.751543 3.639202 2.544054 6.733994 43 H 6.629020 5.160646 4.661183 5.263386 5.932405 44 H 11.108858 6.907174 4.771609 5.186596 7.116743 45 H 4.584772 6.835424 5.986985 7.042436 6.638844 46 H 4.601056 5.573717 4.243902 5.789901 3.927044 47 H 2.673484 8.952192 7.713050 9.051014 8.152400 48 H 2.675298 8.048724 6.475263 8.136752 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969465 4.807585 0.000000 39 H 3.114179 4.662183 2.413477 0.000000 40 H 5.007807 6.207917 6.026115 4.947820 0.000000 41 H 4.500198 6.268632 4.752595 2.497633 4.296163 42 H 6.248688 7.041151 4.525522 5.267185 4.289701 43 H 6.833331 5.630710 6.634500 8.310790 9.344198 44 H 7.180133 8.307862 3.719401 4.592625 6.800040 45 H 7.953065 6.665712 7.481921 9.286301 11.196328 46 H 5.601855 5.076265 4.192840 5.928580 9.423363 47 H 9.703379 8.498835 8.809615 10.713110 13.283106 48 H 7.904872 7.330850 6.277403 7.993171 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055565 0.000000 43 H 10.456069 7.579669 0.000000 44 H 5.570322 4.163439 9.350213 0.000000 45 H 11.633135 9.333746 2.299871 10.316070 0.000000 46 H 8.415271 7.800404 4.763203 7.314336 4.292755 47 H 13.169172 11.201617 4.722876 11.469460 2.457479 48 H 10.449405 9.982986 6.317880 8.884028 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407543542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985834016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3085 389. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000001746 -0.000001334 2 9 0.000000083 -0.000001335 -0.000000384 3 9 -0.000000167 0.000000953 -0.000000232 4 8 -0.000000064 0.000000713 0.000000198 5 7 0.000000062 -0.000000382 0.000001820 6 7 -0.000000036 -0.000000111 -0.000000874 7 7 -0.000000152 0.000000263 0.000002151 8 7 -0.000000053 -0.000000491 0.000002708 9 7 -0.000000171 0.000001208 0.000000393 10 6 -0.000000028 0.000000059 0.000000079 11 6 0.000000054 -0.000000180 -0.000001032 12 6 0.000000052 -0.000000736 0.000000699 13 6 -0.000000047 0.000000217 -0.000000184 14 6 -0.000000067 0.000000635 -0.000001705 15 6 -0.000000078 -0.000000724 -0.000000791 16 6 0.000000068 -0.000000426 -0.000000388 17 6 -0.000000023 0.000001283 0.000000175 18 6 0.000000119 -0.000000666 -0.000000588 19 6 -0.000000011 -0.000000228 -0.000000337 20 6 -0.000000148 0.000001501 0.000000015 21 6 0.000000065 -0.000001181 0.000001814 22 6 0.000000158 -0.000001905 -0.000000958 23 6 0.000000079 0.000000783 -0.000000163 24 6 0.000000027 -0.000000326 -0.000000546 25 6 0.000000133 0.000000465 0.000002814 26 6 0.000000141 -0.000000901 -0.000000736 27 6 -0.000000044 0.000000585 -0.000000162 28 6 -0.000000039 -0.000000415 -0.000000514 29 6 0.000000010 0.000000931 0.000000123 30 6 -0.000000072 0.000000457 -0.000000039 31 6 0.000000057 0.000000832 0.000000093 32 1 0.000000113 -0.000000783 -0.000001295 33 1 0.000000068 -0.000000817 0.000000848 34 1 0.000000103 -0.000001341 0.000000431 35 1 -0.000000060 0.000001169 -0.000001457 36 1 -0.000000044 0.000000928 -0.000001757 37 1 -0.000000022 0.000000375 -0.000002413 38 1 -0.000000116 0.000000937 0.000000967 39 1 -0.000000113 0.000001824 0.000000222 40 1 0.000000067 -0.000000761 -0.000000502 41 1 -0.000000170 0.000002211 0.000000130 42 1 0.000000082 -0.000001555 0.000001709 43 1 0.000000183 -0.000002317 -0.000001048 44 1 -0.000000069 0.000000874 0.000003318 45 1 0.000000097 -0.000001591 -0.000000987 46 1 -0.000000116 0.000000906 -0.000000068 47 1 0.000000058 -0.000000850 -0.000000594 48 1 -0.000000130 0.000001654 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000075 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= -4.55D-13 DEPred=-4.64D-12 R= 9.80D-02 Trust test= 9.80D-02 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.39194161D-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= 2.96486183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00584 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83086 -0.00000 0.00000 0.00002 0.00002 -2.83084 D6 -0.74550 0.00000 0.00000 0.00002 0.00002 -0.74548 D7 1.36991 -0.00000 0.00000 0.00001 0.00001 1.36992 D8 3.03581 0.00000 0.00000 -0.00000 -0.00000 3.03581 D9 0.01143 0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00002 -0.00002 -1.03238 D11 1.05129 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0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000030 0.000004 NO Predicted change in Energy=-3.906278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716876 2.594898 2 9 0 -3.549010 -0.961913 1.776661 3 9 0 -6.994116 -0.947334 -1.385857 4 8 0 -0.814747 0.224915 -1.275971 5 7 0 -2.101893 2.015402 0.698680 6 7 0 1.550925 -1.060924 0.252295 7 7 0 -1.836167 2.723539 -0.423183 8 7 0 -3.642083 3.569131 0.631569 9 7 0 8.616233 1.014781 -1.665550 10 6 0 -1.510494 -0.227568 -0.142381 11 6 0 -0.881039 -1.589895 0.279224 12 6 0 -1.350831 0.812429 0.994248 13 6 0 -2.997672 -0.432038 -0.467440 14 6 0 -0.814499 -2.562934 -0.902285 15 6 0 0.484311 -1.420843 0.894337 16 6 0 -3.942818 -0.785195 0.493556 17 6 0 -3.470376 -0.263522 -1.768778 18 6 0 2.651573 -0.990975 1.079627 19 6 0 -5.287141 -0.963912 0.218987 20 6 0 -4.810643 -0.433388 -2.097492 21 6 0 -3.185550 2.525983 1.302916 22 6 0 2.407049 -1.309685 2.386696 23 6 0 -5.697946 -0.780515 -1.092138 24 6 0 3.945293 -0.575424 0.504097 25 6 0 -2.786424 3.642799 -0.416309 26 6 0 5.143787 -0.717353 1.213520 27 6 0 3.977996 -0.023380 -0.781863 28 6 0 6.346642 -0.308179 0.660816 29 6 0 5.176096 0.387210 -1.344903 30 6 0 6.366433 0.247990 -0.623228 31 6 0 7.610780 0.671995 -1.200510 32 1 0 -1.537710 -2.008218 1.047580 33 1 0 -0.294332 1.072301 1.085269 34 1 0 -1.710231 0.424351 1.946361 35 1 0 -0.148927 -2.172591 -1.672742 36 1 0 -1.807667 -2.710423 -1.333194 37 1 0 -0.435146 -3.531233 -0.567376 38 1 0 -0.997082 1.175202 -1.371432 39 1 0 -2.754334 0.001210 -2.537031 40 1 0 -5.985198 -1.234282 1.000766 41 1 0 -5.166156 -0.300217 -3.111862 42 1 0 -3.593519 2.113618 2.214381 43 1 0 3.090658 -1.315297 3.222510 44 1 0 -2.856853 4.391246 -1.192077 45 1 0 5.146232 -1.162911 2.202321 46 1 0 3.049890 0.079708 -1.331657 47 1 0 7.271340 -0.422533 1.214921 48 1 0 5.194705 0.816564 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443017 0.000000 3 F 8.743280 4.676589 0.000000 4 O 4.605398 4.266535 6.290536 0.000000 5 N 5.066727 3.481464 6.087441 2.960039 0.000000 6 N 2.560454 5.323798 8.701389 3.096028 4.796469 7 N 5.960373 4.621222 6.403631 2.830842 1.353013 8 N 7.148900 4.674426 5.975332 4.776643 2.188782 9 N 9.351761 12.796455 15.735664 9.472014 11.021299 10 C 3.851076 2.894396 5.668721 1.404931 2.467397 11 C 2.836571 3.123259 6.368288 2.390934 3.829438 12 C 3.658203 2.931288 6.372467 2.405505 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855209 14 C 3.924390 4.149406 6.405597 2.812783 5.018130 15 C 1.746808 4.154129 7.832648 3.017667 4.305172 16 C 5.227564 1.353762 3.587325 3.733146 3.357741 17 C 6.243762 3.614426 3.609843 2.744776 3.626926 18 C 2.535818 6.239706 9.955895 4.363784 5.637275 19 C 6.533473 2.333978 2.342982 4.863180 4.387735 20 C 7.389976 4.108542 2.353320 4.132245 4.599182 21 C 5.931055 3.538637 5.813657 4.191215 1.341681 22 C 1.716823 5.997310 10.136339 5.113717 5.851168 23 C 7.488401 3.588988 1.339462 4.989019 4.894463 24 C 3.983694 7.611397 11.107696 5.144625 6.581694 25 C 7.093360 5.156940 6.301906 4.038373 2.088110 26 C 4.710920 8.714451 12.415247 6.526068 7.760985 27 C 4.967476 8.005168 11.027500 4.824540 6.581314 28 C 6.084589 9.979800 13.511966 7.437798 8.762317 29 C 6.286457 9.364389 12.243233 5.993438 7.732811 30 C 6.762838 10.273234 13.435575 7.210822 8.751213 31 C 8.194579 11.665081 14.695563 8.437717 9.987376 32 H 2.779035 2.381520 6.067903 3.302794 4.077934 33 H 3.339737 3.899869 7.421084 2.562099 2.075130 34 H 3.327057 2.309033 6.395673 3.350387 2.059502 35 H 4.385495 4.992463 6.959897 2.519679 5.193939 36 H 4.792730 3.969982 5.478185 3.099254 5.152524 37 H 3.834292 4.668197 7.096938 3.841205 5.928414 38 H 5.211150 4.581494 6.361586 0.972319 2.492369 39 H 6.448621 4.490774 4.494517 2.324288 3.866842 40 H 6.940280 2.571228 2.606956 5.834925 5.072648 41 H 8.342762 5.191402 2.596015 4.751949 5.410363 42 H 5.805451 3.106843 5.821958 4.844721 2.128836 43 H 2.454235 6.804451 11.093922 6.153111 6.665272 44 H 8.042140 6.160260 6.756844 4.640641 3.128828 45 H 4.446120 8.707974 12.661341 7.039734 8.055925 46 H 4.891283 7.368317 10.096525 3.867765 5.866007 47 H 6.788083 10.848339 14.510089 8.485784 9.698841 48 H 7.106960 9.826704 12.352711 6.131570 7.994522 6 7 8 9 10 6 N 0.000000 7 N 5.123555 0.000000 8 N 6.967682 2.255850 0.000000 9 N 7.609551 10.663770 12.730584 0.000000 10 C 3.197271 2.982272 4.422397 10.315720 0.000000 11 C 2.488972 4.473405 5.862002 10.038160 1.558814 12 C 3.532723 2.428374 3.602885 10.317840 1.548875 13 C 4.647930 3.362844 4.199101 11.764843 1.535959 14 C 3.030564 5.405566 6.924606 10.115400 2.552606 15 C 1.295926 4.929135 6.480434 8.866422 2.545180 16 C 5.505946 4.193996 4.366881 12.869787 2.575182 17 C 5.471202 3.661120 4.525526 12.154458 2.547076 18 C 1.378694 6.016300 7.784949 6.865582 4.404418 19 C 6.838835 5.091060 4.839930 14.169351 3.864692 20 C 6.810643 4.649409 4.983319 13.511653 3.841328 21 C 6.033565 2.199837 1.321850 12.262855 3.532243 22 C 2.313115 6.493628 7.967140 7.770315 4.786894 23 C 7.377822 5.257302 5.110495 14.437714 4.329265 24 C 2.456036 6.720735 8.646494 5.390158 5.504957 25 C 6.433090 1.322148 1.354853 11.768078 4.084455 26 C 3.735057 7.952251 9.793065 4.831896 6.808658 27 C 2.834900 6.440396 8.542221 4.834451 5.529390 28 C 4.871593 8.793448 10.714897 3.509023 7.898495 29 C 4.217820 7.448479 9.580780 3.511581 6.821621 30 C 5.066450 8.570356 10.619552 2.595381 7.905907 31 C 6.468036 9.698344 11.763368 1.159612 9.226402 32 H 3.327087 4.964044 5.975640 10.936277 2.141836 33 H 2.940998 2.716480 4.200885 9.325689 2.162368 34 H 3.963715 3.304068 3.917955 10.955837 2.197211 35 H 2.798405 5.327313 7.104883 9.326705 2.824710 36 H 4.063836 5.509707 6.830680 11.074534 2.769642 37 H 3.273952 6.411382 7.882708 10.188213 3.500170 38 H 3.758869 2.000146 4.091325 9.619151 1.934405 39 H 5.238676 3.566855 4.853677 11.448869 2.708103 40 H 7.575184 5.908167 5.357171 15.012305 4.726863 41 H 7.550854 5.240317 5.595349 13.920319 4.710303 42 H 6.355533 3.227542 2.150853 12.858434 3.921029 43 H 3.355244 7.340086 8.712084 7.736561 5.803124 44 H 7.158273 2.101011 2.148986 11.968976 4.924225 45 H 4.091361 8.411400 10.104156 5.634153 7.119305 46 H 2.461065 5.629273 7.798258 5.654204 4.722912 47 H 5.835867 9.773834 11.635140 3.488799 8.888245 48 H 4.850067 7.532907 9.720951 3.493036 7.133046 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525525 2.529292 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173007 3.085692 1.393390 3.859419 4.490451 17 C 3.557843 3.644786 1.394750 3.618258 4.906234 18 C 3.671335 4.390762 5.883859 4.291000 2.217238 19 C 4.450755 4.387591 2.448620 4.880436 5.828769 20 C 4.735829 4.804292 2.438018 4.683232 6.161384 21 C 4.826921 2.529375 3.452441 6.031739 5.404836 22 C 3.915544 4.534748 6.174737 4.771415 2.436476 23 C 5.073295 5.078178 2.793414 5.202030 6.525060 24 C 4.936922 5.496845 7.012076 5.346375 3.584050 25 C 5.612072 3.472981 4.080630 6.529609 6.168952 26 C 6.158958 6.675955 8.318076 6.586651 4.723081 27 C 5.214412 5.678868 6.994699 5.425112 4.119270 28 C 7.350360 7.785758 9.412997 7.668712 5.971556 29 C 6.575380 6.946453 8.261453 6.692271 5.504189 30 C 7.531142 7.905124 9.390057 7.716537 6.299791 31 C 8.911607 9.227521 10.690909 9.029896 7.717183 32 H 1.093884 2.827334 2.628900 2.152375 2.111176 33 H 2.842749 1.091791 3.461501 4.175629 2.618875 34 H 2.743008 1.089171 2.866591 4.223860 3.054097 35 H 2.164646 4.179444 3.549313 1.090393 2.748821 36 H 2.171201 4.246902 2.712320 1.092620 3.446458 37 H 2.164334 4.705799 4.022627 1.092554 2.726858 38 H 3.222405 2.419336 2.720805 3.771883 3.750692 39 H 3.737933 3.885592 2.128408 3.606964 4.928016 40 H 5.167158 5.066205 3.424111 5.667720 6.473074 41 H 5.614709 5.714440 3.422377 5.379502 7.016638 42 H 4.981806 2.865566 3.745339 6.269506 5.555504 43 H 4.951032 5.405478 7.173816 5.815564 3.496365 44 H 6.468587 4.456013 4.879447 7.253676 7.021174 45 H 6.341026 6.897335 8.601452 6.865053 4.848799 46 H 4.564506 5.031208 6.130396 4.701214 3.713340 47 H 8.288519 8.712959 10.405914 8.628132 6.867544 48 H 7.040392 7.345926 8.495958 7.042666 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791235 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755071 1.390404 8.129555 2.423753 0.000000 21 C 3.491764 4.159059 6.818421 4.215560 4.791824 22 C 6.646795 7.273690 1.367406 8.001193 8.542302 23 C 2.365358 2.384783 8.629909 1.386162 1.385113 24 C 7.890907 7.762435 1.475678 9.245001 9.135363 25 C 4.666073 4.190025 7.299418 5.280054 4.851715 26 C 9.115336 9.127096 2.510762 10.481133 10.494481 27 C 8.058930 7.517309 2.482092 9.366380 8.896020 28 C 10.301870 10.113297 3.780893 11.660622 11.493866 29 C 9.375984 8.681280 3.761776 10.665393 10.048619 30 C 10.420909 9.916489 4.270238 11.746651 11.294458 31 C 11.767705 11.135086 5.705981 13.078514 12.502728 32 H 2.754500 3.835496 4.311137 3.979368 4.804545 33 H 4.136649 4.474066 3.596596 5.461204 5.726616 34 H 2.925421 4.168158 4.666874 4.207776 5.167303 35 H 4.583811 3.832204 4.100556 5.607208 4.993680 36 H 3.406228 2.990261 5.353786 4.191218 3.845375 37 H 4.579308 4.618866 4.323582 5.545390 5.575201 38 H 3.999837 2.888771 4.900276 5.050727 4.202139 39 H 3.348938 1.083056 6.579398 3.865515 2.147202 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897337 3.398482 1.083084 42 H 3.389154 4.640207 7.065928 4.039943 5.153724 43 H 7.562935 8.310617 2.211318 8.906859 9.566125 44 H 5.551236 4.730314 8.029427 6.047737 5.283386 45 H 9.255991 9.530187 2.741045 10.622075 10.870141 46 H 7.278559 6.543910 2.668203 8.543987 7.914402 47 H 11.243186 11.149539 4.656573 12.609537 12.527830 48 H 9.700009 8.750814 4.629251 10.935660 10.086044 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793886 8.835907 0.000000 24 C 7.817017 2.539589 9.776609 0.000000 25 C 2.088616 7.704291 5.338484 7.997285 0.000000 26 C 8.938964 3.035940 11.084368 1.399933 9.195408 27 C 7.884285 3.763272 9.710478 1.399827 7.702719 28 C 9.965313 4.416115 12.180642 2.421252 10.009162 29 C 9.027870 4.946909 10.939482 2.420815 8.652334 30 C 10.006981 5.211786 12.117217 2.794780 9.764340 31 C 11.236777 6.623739 13.388193 4.230548 10.841702 32 H 4.831102 4.224016 4.836652 5.693118 5.969610 33 H 3.243409 3.829495 6.113351 4.585540 3.882360 34 H 2.647158 4.489184 5.156166 5.921539 4.135071 35 H 6.336578 4.874081 5.750355 4.904306 6.507978 36 H 6.022258 5.793400 4.349359 6.405498 6.493233 37 H 6.910324 4.662606 5.961450 5.391948 7.551030 38 H 3.710275 5.646796 5.099112 5.568606 3.194220 39 H 4.615801 7.252683 3.371002 7.380106 4.214221 40 H 4.697756 8.506251 2.160709 9.964709 6.002181 41 H 5.603612 9.413108 2.143075 9.806600 5.336338 42 H 1.080393 6.910537 4.872133 8.184723 3.148066 43 H 7.604673 1.079786 9.805189 2.944075 8.506692 44 H 3.132450 8.544993 5.901602 8.591508 1.080254 45 H 9.156170 2.749301 11.340012 2.161333 9.637381 46 H 7.197635 4.021169 8.793292 2.144979 6.898989 47 H 10.864991 5.081478 13.177748 3.404590 10.970253 48 H 9.296404 5.885198 11.079629 3.404221 8.682592 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398963 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140803 8.074821 7.519125 8.387941 33 H 5.726470 4.789519 6.796207 6.025004 6.925623 34 H 6.986996 6.324524 8.191608 7.632516 8.477405 35 H 6.201698 4.737539 7.149403 5.917427 7.029269 36 H 7.666863 6.402973 8.731530 7.639923 8.721936 37 H 6.497231 5.641530 7.608494 6.888017 7.781203 38 H 6.926328 5.151272 7.762779 6.223325 7.459282 39 H 8.772872 6.957406 9.651410 8.028816 9.322657 40 H 11.143015 10.193591 12.371238 11.519805 12.545808 41 H 11.188291 9.440395 12.115184 10.514603 11.810776 42 H 9.238865 8.418555 10.348211 9.620558 10.522986 43 H 2.934095 4.300165 4.263566 5.301778 5.288125 44 H 9.792595 8.146924 10.498673 8.976856 10.127150 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405646 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238679 3.322199 0.000000 34 H 9.841005 2.599031 1.779351 0.000000 35 H 8.278148 3.058740 4.261114 4.720136 0.000000 36 H 10.008271 2.496808 4.737948 4.537817 1.776506 37 H 9.099720 2.478569 4.893219 4.857093 1.774729 38 H 8.624252 4.034607 2.557308 3.475645 3.466681 39 H 10.472432 4.285721 4.507760 4.622770 3.501507 40 H 13.904320 4.514567 6.141126 4.681939 6.487690 41 H 12.955637 5.777875 6.575285 6.168795 5.545217 42 H 11.801528 4.751558 3.639212 2.544058 6.733983 43 H 6.629022 5.160645 4.661178 5.263408 5.932399 44 H 11.108746 6.907194 4.771605 5.186597 7.116731 45 H 4.584773 6.835426 5.986962 7.042443 6.638847 46 H 4.601056 5.573713 4.243889 5.789899 3.927037 47 H 2.673484 8.952193 7.713024 9.051013 8.152403 48 H 2.675298 8.048720 6.475246 8.136745 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807578 0.000000 39 H 3.114219 4.662223 2.413464 0.000000 40 H 5.007807 6.207909 6.026129 4.947820 0.000000 41 H 4.500245 6.268678 4.752592 2.497633 4.296163 42 H 6.248674 7.041152 4.525501 5.267106 4.289689 43 H 6.833330 5.630711 6.634494 8.310802 9.344189 44 H 7.180140 8.307863 3.719389 4.592584 6.800123 45 H 7.953073 6.665730 7.481898 9.286311 11.196319 46 H 5.601847 5.076267 4.192812 5.928584 9.423353 47 H 9.703386 8.498854 8.809585 10.713115 13.283095 48 H 7.904867 7.330858 6.277370 7.993170 11.847291 41 42 43 44 45 41 H 0.000000 42 H 6.055464 0.000000 43 H 10.456081 7.579710 0.000000 44 H 5.570303 4.163438 9.350192 0.000000 45 H 11.633148 9.333757 2.299867 10.316005 0.000000 46 H 8.415277 7.800388 4.763206 7.314264 4.292756 47 H 13.169180 11.201613 4.722874 11.469368 2.457479 48 H 10.449406 9.982959 6.317883 8.883926 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413750757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992041346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000061 -0.000002112 -0.000000820 2 9 0.000000109 -0.000001152 -0.000000447 3 9 0.000000223 0.000000892 -0.000000228 4 8 -0.000000142 0.000001115 0.000000325 5 7 0.000000059 -0.000000779 0.000001384 6 7 0.000000266 -0.000000260 -0.000000602 7 7 0.000000292 0.000000456 0.000001710 8 7 0.000000290 -0.000000673 0.000002956 9 7 0.000000209 0.000001102 0.000000247 10 6 0.000000187 0.000000087 -0.000000223 11 6 -0.000000076 -0.000000330 -0.000000990 12 6 0.000000063 -0.000000831 0.000000830 13 6 0.000000171 0.000000458 0.000000128 14 6 0.000000001 0.000000570 -0.000001727 15 6 0.000000383 -0.000000372 -0.000001150 16 6 -0.000000199 -0.000000445 0.000000018 17 6 -0.000000340 0.000001205 -0.000000326 18 6 -0.000000169 -0.000000948 -0.000001186 19 6 0.000000039 -0.000000077 -0.000000336 20 6 -0.000000034 0.000001336 0.000000008 21 6 -0.000000267 -0.000000247 0.000002418 22 6 0.000000070 -0.000001369 -0.000001046 23 6 -0.000000383 0.000000723 -0.000000316 24 6 0.000000029 -0.000000419 -0.000000520 25 6 -0.000000417 0.000000006 0.000002752 26 6 -0.000000126 -0.000000815 -0.000000577 27 6 -0.000000037 0.000000487 -0.000000168 28 6 0.000000229 -0.000000618 -0.000000364 29 6 -0.000000289 0.000001024 -0.000000009 30 6 0.000000144 0.000000421 -0.000000210 31 6 -0.000000535 0.000000926 0.000000326 32 1 -0.000000032 -0.000000708 -0.000001266 33 1 0.000000030 -0.000000657 0.000000806 34 1 0.000000093 -0.000001512 0.000000541 35 1 -0.000000099 0.000001166 -0.000001446 36 1 -0.000000103 0.000000928 -0.000001759 37 1 -0.000000043 0.000000398 -0.000002372 38 1 0.000000033 0.000001000 0.000000977 39 1 -0.000000141 0.000001640 0.000000158 40 1 0.000000052 -0.000000695 -0.000000490 41 1 -0.000000120 0.000002070 0.000000110 42 1 0.000000224 -0.000001653 0.000001757 43 1 0.000000162 -0.000002272 -0.000000948 44 1 -0.000000063 0.000000686 0.000003306 45 1 0.000000155 -0.000001516 -0.000001105 46 1 0.000000074 0.000001006 0.000000076 47 1 0.000000086 -0.000000906 -0.000000599 48 1 -0.000000117 0.000001662 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000167 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= 3.64D-11 DEPred=-3.91D-11 R=-9.31D-01 Trust test=-9.31D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.82949376D-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: 0.35019 0.64981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 -0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.366074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716862 2.594897 2 9 0 -3.549017 -0.961875 1.776662 3 9 0 -6.994107 -0.947363 -1.385875 4 8 0 -0.814747 0.224934 -1.275971 5 7 0 -2.101906 2.015407 0.698690 6 7 0 1.550928 -1.060916 0.252293 7 7 0 -1.836202 2.723543 -0.423179 8 7 0 -3.642105 3.569128 0.631602 9 7 0 8.616249 1.014747 -1.665551 10 6 0 -1.510494 -0.227555 -0.142383 11 6 0 -0.881037 -1.589882 0.279222 12 6 0 -1.350831 0.812440 0.994249 13 6 0 -2.997671 -0.432030 -0.467444 14 6 0 -0.814497 -2.562922 -0.902286 15 6 0 0.484313 -1.420830 0.894336 16 6 0 -3.942820 -0.785177 0.493553 17 6 0 -3.470369 -0.263539 -1.768788 18 6 0 2.651576 -0.990969 1.079625 19 6 0 -5.287141 -0.963904 0.218979 20 6 0 -4.810633 -0.433418 -2.097506 21 6 0 -3.185555 2.525984 1.302945 22 6 0 2.407050 -1.309674 2.386695 23 6 0 -5.697939 -0.780531 -1.092151 24 6 0 3.945298 -0.575425 0.504096 25 6 0 -2.786466 3.642797 -0.416291 26 6 0 5.143792 -0.717365 1.213517 27 6 0 3.978004 -0.023377 -0.781862 28 6 0 6.346650 -0.308199 0.660813 29 6 0 5.176106 0.387206 -1.344903 30 6 0 6.366443 0.247974 -0.623230 31 6 0 7.610792 0.671970 -1.200512 32 1 0 -1.537710 -2.008203 1.047578 33 1 0 -0.294334 1.072320 1.085262 34 1 0 -1.710220 0.424356 1.946364 35 1 0 -0.148928 -2.172579 -1.672745 36 1 0 -1.807666 -2.710413 -1.333194 37 1 0 -0.435143 -3.531219 -0.567377 38 1 0 -0.997093 1.175218 -1.371434 39 1 0 -2.754324 0.001183 -2.537041 40 1 0 -5.985201 -1.234265 1.000759 41 1 0 -5.166140 -0.300267 -3.111881 42 1 0 -3.593505 2.113618 2.214417 43 1 0 3.090658 -1.315286 3.222509 44 1 0 -2.856913 4.391241 -1.192060 45 1 0 5.146234 -1.162927 2.202316 46 1 0 3.049898 0.079721 -1.331655 47 1 0 7.271347 -0.422563 1.214916 48 1 0 5.194717 0.816564 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605399 4.266534 6.290536 0.000000 5 N 5.066724 3.481431 6.087450 2.960043 0.000000 6 N 2.560455 5.323809 8.701385 3.096032 4.796480 7 N 5.960379 4.621184 6.403617 2.830844 1.353013 8 N 7.148892 4.674378 5.975351 4.776654 2.188781 9 N 9.351761 12.796466 15.735669 9.472025 11.021333 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123273 6.368280 2.390936 3.829436 12 C 3.658201 2.931277 6.372476 2.405504 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855208 14 C 3.924390 4.149423 6.405581 2.812788 5.018131 15 C 1.746808 4.154141 7.832643 3.017669 4.305174 16 C 5.227567 1.353762 3.587325 3.733146 3.357725 17 C 6.243756 3.614426 3.609843 2.744777 3.626945 18 C 2.535818 6.239716 9.955892 4.363788 5.637286 19 C 6.533474 2.333978 2.342982 4.863180 4.387726 20 C 7.389969 4.108542 2.353320 4.132245 4.599202 21 C 5.931042 3.538597 5.813687 4.191225 1.341681 22 C 1.716823 5.997319 10.136336 5.113719 5.851172 23 C 7.488398 3.588989 1.339461 4.989020 4.894470 24 C 3.983694 7.611407 11.107695 5.144632 6.581713 25 C 7.093361 5.156892 6.301897 4.038380 2.088110 26 C 4.710919 8.714461 12.415245 6.526075 7.761006 27 C 4.967476 8.005177 11.027502 4.824548 6.581335 28 C 6.084588 9.979811 13.511967 7.437806 8.762344 29 C 6.286457 9.364399 12.243237 5.993447 7.732837 30 C 6.762838 10.273245 13.435578 7.210832 8.751241 31 C 8.194579 11.665091 14.695566 8.437727 9.987406 32 H 2.779035 2.381538 6.067894 3.302794 4.077925 33 H 3.339745 3.899865 7.421091 2.562092 2.075130 34 H 3.327043 2.309028 6.395693 3.350386 2.059503 35 H 4.385497 4.992476 6.959880 2.519684 5.193943 36 H 4.792730 3.969999 5.478165 3.099262 5.152524 37 H 3.834291 4.668218 7.096919 3.841209 5.928413 38 H 5.211155 4.581483 6.361582 0.972319 2.492376 39 H 6.448612 4.490774 4.494517 2.324289 3.866872 40 H 6.940285 2.571228 2.606957 5.834925 5.072632 41 H 8.342752 5.191402 2.596015 4.751949 5.410390 42 H 5.805429 3.106809 5.822009 4.844732 2.128836 43 H 2.454235 6.804459 11.093920 6.153112 6.665276 44 H 8.042145 6.160209 6.756821 4.640647 3.128827 45 H 4.446119 8.707985 12.661337 7.039740 8.055944 46 H 4.891284 7.368326 10.096527 3.867773 5.866026 47 H 6.788082 10.848350 14.510089 8.485793 9.698869 48 H 7.106961 9.826714 12.352717 6.131580 7.994548 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967695 2.255851 0.000000 9 N 7.609551 10.663827 12.730633 0.000000 10 C 3.197274 2.982266 4.422400 10.315729 0.000000 11 C 2.488972 4.473404 5.862000 10.038161 1.558814 12 C 3.532728 2.428374 3.602885 10.317856 1.548875 13 C 4.647931 3.362828 4.199103 11.764852 1.535959 14 C 3.030563 5.405565 6.924609 10.115397 2.552607 15 C 1.295926 4.929144 6.480434 8.866422 2.545181 16 C 5.505952 4.193966 4.366859 12.869797 2.575183 17 C 5.471197 3.661124 4.525561 12.154464 2.547077 18 C 1.378694 6.016326 7.784962 6.865582 4.404422 19 C 6.838837 5.091032 4.839915 14.169359 3.864693 20 C 6.810636 4.649410 4.983358 13.511659 3.841328 21 C 6.033571 2.199837 1.321850 12.262886 3.532248 22 C 2.313115 6.493645 7.967141 7.770314 4.786896 23 C 7.377819 5.257288 5.110510 14.437721 4.329266 24 C 2.456036 6.720772 8.646517 5.390158 5.504962 25 C 6.433110 1.322148 1.354853 11.768143 4.084453 26 C 3.735057 7.952291 9.793091 4.831895 6.808663 27 C 2.834901 6.440436 8.542250 4.834452 5.529397 28 C 4.871593 8.793495 10.714931 3.509022 7.898502 29 C 4.217821 7.448524 9.580817 3.511581 6.821628 30 C 5.066451 8.570406 10.619590 2.595381 7.905914 31 C 6.468036 9.698397 11.763412 1.159612 9.226410 32 H 3.327087 4.964035 5.975628 10.936278 2.141834 33 H 2.941008 2.716484 4.200884 9.325705 2.162367 34 H 3.963710 3.304068 3.917954 10.955841 2.197212 35 H 2.798405 5.327318 7.104893 9.326704 2.824710 36 H 4.063835 5.509703 6.830683 11.074532 2.769644 37 H 3.273947 6.411382 7.882708 10.188203 3.500171 38 H 3.758882 2.000151 4.091338 9.619179 1.934404 39 H 5.238667 3.566876 4.853729 11.448874 2.708103 40 H 7.575189 5.908133 5.357140 15.012315 4.726863 41 H 7.550844 5.240327 5.595405 13.920322 4.710303 42 H 6.355531 3.227542 2.150854 12.858450 3.921036 43 H 3.355244 7.340105 8.712083 7.736559 5.803125 44 H 7.158298 2.101011 2.148986 11.969058 4.924220 45 H 4.091360 8.411438 10.104177 5.634152 7.119309 46 H 2.461068 5.629307 7.798284 5.654204 4.722918 47 H 5.835866 9.773883 11.635174 3.488798 8.888252 48 H 4.850069 7.532953 9.720991 3.493037 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859423 4.490455 17 C 3.557832 3.644797 1.394750 3.618237 4.906226 18 C 3.671335 4.390767 5.883861 4.290999 2.217238 19 C 4.450755 4.387593 2.448620 4.880434 5.828770 20 C 4.735817 4.804304 2.438019 4.683208 6.161376 21 C 4.826920 2.529375 3.452452 6.031743 5.404834 22 C 3.915544 4.534749 6.174737 4.771414 2.436475 23 C 5.073288 5.078186 2.793414 5.202016 6.525056 24 C 4.936922 5.496853 7.012080 5.346373 3.584050 25 C 5.612069 3.472980 4.080618 6.529610 6.168959 26 C 6.158957 6.675965 8.318080 6.586646 4.723080 27 C 5.214414 5.678877 6.994704 5.425114 4.119271 28 C 7.350359 7.785770 9.413003 7.668708 5.971555 29 C 6.575382 6.946464 8.261459 6.692271 5.504190 30 C 7.531142 7.905136 9.390064 7.716535 6.299791 31 C 8.911608 9.227535 10.690916 9.029893 7.717183 32 H 1.093884 2.827330 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743003 1.089171 2.866600 4.223856 3.054088 35 H 2.164646 4.179445 3.549309 1.090393 2.748822 36 H 2.171201 4.246903 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726856 38 H 3.222407 2.419337 2.720800 3.771887 3.750698 39 H 3.737917 3.885607 2.128408 3.606936 4.928005 40 H 5.167162 5.066204 3.424111 5.667723 6.473078 41 H 5.614694 5.714455 3.422377 5.379471 7.016627 42 H 4.981804 2.865564 3.745360 6.269509 5.555495 43 H 4.951032 5.405478 7.173817 5.815563 3.496365 44 H 6.468585 4.456013 4.879429 7.253676 7.021183 45 H 6.341024 6.897344 8.601454 6.865046 4.848798 46 H 4.564509 5.031214 6.130402 4.701219 3.713342 47 H 8.288518 8.712972 10.405919 8.628126 6.867543 48 H 7.040395 7.345937 8.495965 7.042669 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791231 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129550 2.423753 0.000000 21 C 3.491755 4.159099 6.818425 4.215562 4.791868 22 C 6.646799 7.273685 1.367406 8.001195 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890913 7.762434 1.475678 9.245005 9.135361 25 C 4.666039 4.190040 7.299442 5.280022 4.851728 26 C 9.115342 9.127095 2.510762 10.481137 10.494478 27 C 8.058938 7.517311 2.482092 9.366385 8.896021 28 C 10.301877 10.113299 3.780892 11.660628 11.493866 29 C 9.375992 8.681283 3.761776 10.665400 10.048622 30 C 10.420917 9.916492 4.270238 11.746658 11.294459 31 C 11.767714 11.135091 5.705981 13.078521 12.502731 32 H 2.754504 3.835484 4.311138 3.979368 4.804532 33 H 4.136649 4.474072 3.596607 5.461206 5.726623 34 H 2.925429 4.168174 4.666867 4.207788 5.167322 35 H 4.583814 3.832183 4.100556 5.607205 4.993656 36 H 3.406233 2.990237 5.353785 4.191215 3.845347 37 H 4.579314 4.618844 4.323577 5.545390 5.575176 38 H 3.999828 2.888772 4.900290 5.050719 4.202140 39 H 3.348938 1.083056 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398482 1.083084 42 H 3.389160 4.640254 7.065921 4.039964 5.153782 43 H 7.562939 8.310614 2.211318 8.906861 9.566120 44 H 5.551197 4.730320 8.029458 6.047695 5.283388 45 H 9.255997 9.530184 2.741044 10.622078 10.870136 46 H 7.278566 6.543912 2.668203 8.543993 7.914404 47 H 11.243193 11.149540 4.656573 12.609542 12.527829 48 H 9.700017 8.750820 4.629251 10.935667 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793913 8.835905 0.000000 24 C 7.817030 2.539588 9.776609 0.000000 25 C 2.088616 7.704305 5.338474 7.997321 0.000000 26 C 8.938978 3.035940 11.084368 1.399933 9.195448 27 C 7.884303 3.763272 9.710481 1.399827 7.702761 28 C 9.965332 4.416115 12.180645 2.421252 10.009212 29 C 9.027893 4.946908 10.939486 2.420815 8.652384 30 C 10.007004 5.211786 12.117220 2.794780 9.764394 31 C 11.236804 6.623738 13.388198 4.230548 10.841761 32 H 4.831092 4.224016 4.836644 5.693118 5.969598 33 H 3.243406 3.829505 6.113357 4.585553 3.882361 34 H 2.647157 4.489172 5.156184 5.921536 4.135070 35 H 6.336586 4.874082 5.750341 4.904306 6.507986 36 H 6.022264 5.793399 4.349342 6.405497 6.493231 37 H 6.910324 4.662603 5.961434 5.391941 7.551030 38 H 3.710288 5.646805 5.099109 5.568625 3.194229 39 H 4.615850 7.252676 3.371002 7.380103 4.214258 40 H 4.697745 8.506255 2.160709 9.964715 6.002139 41 H 5.603668 9.413100 2.143075 9.806595 5.336367 42 H 1.080393 6.910518 4.872180 8.184723 3.148067 43 H 7.604665 1.079786 9.805188 2.944075 8.506706 44 H 3.132450 8.545012 5.901580 8.591553 1.080254 45 H 9.156180 2.749302 11.340010 2.161333 9.637417 46 H 7.197651 4.021169 8.793296 2.144979 6.899025 47 H 10.865011 5.081478 13.177750 3.404590 10.970305 48 H 9.296429 5.885197 11.079635 3.404221 8.682644 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387941 33 H 5.726486 4.789528 6.796224 6.025015 6.925637 34 H 6.986993 6.324522 8.191608 7.632517 8.477406 35 H 6.201696 4.737542 7.149400 5.917429 7.029268 36 H 7.666859 6.402976 8.731526 7.639925 8.721935 37 H 6.497220 5.641527 7.608483 6.888013 7.781195 38 H 6.926349 5.151292 7.762803 6.223348 7.459307 39 H 8.772869 6.957406 9.651410 8.028819 9.322659 40 H 11.143021 10.193598 12.371245 11.519812 12.545815 41 H 11.188285 9.440393 12.115181 10.514604 11.810776 42 H 9.238864 8.418561 10.348215 9.620568 10.522995 43 H 2.934095 4.300163 4.263566 5.301776 5.288124 44 H 9.792647 8.146975 10.498735 8.976918 10.127217 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238693 3.322202 0.000000 34 H 9.841007 2.599023 1.779351 0.000000 35 H 8.278147 3.058740 4.261116 4.720133 0.000000 36 H 10.008270 2.496807 4.737950 4.537816 1.776506 37 H 9.099710 2.478570 4.893222 4.857087 1.774729 38 H 8.624277 4.034606 2.557305 3.475647 3.466686 39 H 10.472435 4.285706 4.507767 4.622786 3.501477 40 H 13.904328 4.514571 6.141127 4.681949 6.487691 41 H 12.955639 5.777858 6.575294 6.168817 5.545186 42 H 11.801540 4.751548 3.639206 2.544055 6.733990 43 H 6.629021 5.160645 4.661187 5.263396 5.932401 44 H 11.108820 6.907182 4.771607 5.186597 7.116739 45 H 4.584772 6.835424 5.986980 7.042439 6.638843 46 H 4.601056 5.573716 4.243893 5.789897 3.927044 47 H 2.673484 8.952192 7.713042 9.051013 8.152399 48 H 2.675298 8.048723 6.475253 8.136747 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807582 0.000000 39 H 3.114188 4.662193 2.413474 0.000000 40 H 5.007809 6.207914 6.026120 4.947820 0.000000 41 H 4.500209 6.268644 4.752596 2.497633 4.296163 42 H 6.248683 7.041151 4.525513 5.267158 4.289696 43 H 6.833329 5.630708 6.634503 8.310796 9.344194 44 H 7.180135 8.307863 3.719397 4.592615 6.800070 45 H 7.953066 6.665716 7.481917 9.286306 11.196324 46 H 5.601854 5.076270 4.192831 5.928584 9.423360 47 H 9.703380 8.498841 8.809609 10.713114 13.283101 48 H 7.904872 7.330856 6.277393 7.993175 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055532 0.000000 43 H 10.456074 7.579688 0.000000 44 H 5.570322 4.163438 9.350212 0.000000 45 H 11.633139 9.333752 2.299869 10.316052 0.000000 46 H 8.415276 7.800394 4.763204 7.314308 4.292755 47 H 13.169176 11.201617 4.722875 11.469433 2.457479 48 H 10.449410 9.982973 6.317881 8.883991 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407621280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985911849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2868 1258. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000001868 -0.000001217 2 9 0.000000112 -0.000001360 -0.000000545 3 9 -0.000000072 0.000001016 -0.000000225 4 8 -0.000000122 0.000000867 0.000000235 5 7 -0.000000008 -0.000000509 0.000001508 6 7 -0.000000005 -0.000000151 -0.000000732 7 7 0.000000055 0.000000296 0.000002299 8 7 -0.000000128 -0.000000415 0.000002800 9 7 -0.000000099 0.000001279 0.000000331 10 6 -0.000000013 0.000000044 0.000000070 11 6 -0.000000019 -0.000000181 -0.000000943 12 6 0.000000019 -0.000000633 0.000000707 13 6 -0.000000020 0.000000219 -0.000000121 14 6 -0.000000024 0.000000593 -0.000001721 15 6 0.000000059 -0.000000717 -0.000000974 16 6 0.000000057 -0.000000392 -0.000000195 17 6 -0.000000075 0.000001240 0.000000080 18 6 0.000000068 -0.000000781 -0.000000802 19 6 0.000000080 -0.000000239 -0.000000324 20 6 -0.000000112 0.000001560 0.000000004 21 6 0.000000145 -0.000001129 0.000001963 22 6 0.000000123 -0.000001694 -0.000000952 23 6 -0.000000115 0.000000709 -0.000000216 24 6 0.000000030 -0.000000369 -0.000000573 25 6 0.000000094 0.000000249 0.000002724 26 6 0.000000064 -0.000000854 -0.000000672 27 6 -0.000000028 0.000000505 -0.000000188 28 6 0.000000028 -0.000000488 -0.000000347 29 6 -0.000000153 0.000000936 0.000000051 30 6 -0.000000030 0.000000486 -0.000000127 31 6 -0.000000012 0.000000776 0.000000169 32 1 0.000000063 -0.000000740 -0.000001284 33 1 0.000000019 -0.000000808 0.000000847 34 1 0.000000098 -0.000001398 0.000000432 35 1 -0.000000072 0.000001163 -0.000001462 36 1 -0.000000050 0.000000929 -0.000001750 37 1 -0.000000029 0.000000388 -0.000002395 38 1 -0.000000028 0.000000989 0.000000931 39 1 -0.000000124 0.000001823 0.000000221 40 1 0.000000052 -0.000000770 -0.000000502 41 1 -0.000000178 0.000002248 0.000000121 42 1 0.000000056 -0.000001607 0.000001723 43 1 0.000000165 -0.000002275 -0.000001009 44 1 -0.000000057 0.000000862 0.000003320 45 1 0.000000127 -0.000001527 -0.000001029 46 1 -0.000000035 0.000000908 -0.000000023 47 1 0.000000074 -0.000000822 -0.000000585 48 1 -0.000000112 0.000001642 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000102 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= -2.55D-11 DEPred=-8.37D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.33785326D-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: 0.62741 0.37259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 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3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02598 0.00000 -0.00000 0.00000 0.00000 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 -0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.280970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716862 2.594898 2 9 0 -3.549012 -0.961893 1.776659 3 9 0 -6.994110 -0.947347 -1.385868 4 8 0 -0.814746 0.224929 -1.275971 5 7 0 -2.101903 2.015403 0.698688 6 7 0 1.550928 -1.060921 0.252292 7 7 0 -1.836193 2.723540 -0.423178 8 7 0 -3.642103 3.569123 0.631593 9 7 0 8.616245 1.014756 -1.665551 10 6 0 -1.510493 -0.227559 -0.142383 11 6 0 -0.881037 -1.589886 0.279221 12 6 0 -1.350831 0.812435 0.994249 13 6 0 -2.997670 -0.432033 -0.467444 14 6 0 -0.814497 -2.562927 -0.902287 15 6 0 0.484313 -1.420834 0.894335 16 6 0 -3.942818 -0.785184 0.493553 17 6 0 -3.470372 -0.263530 -1.768785 18 6 0 2.651576 -0.990970 1.079625 19 6 0 -5.287140 -0.963906 0.218981 20 6 0 -4.810637 -0.433402 -2.097501 21 6 0 -3.185556 2.525979 1.302937 22 6 0 2.407049 -1.309671 2.386696 23 6 0 -5.697942 -0.780522 -1.092147 24 6 0 3.945297 -0.575426 0.504096 25 6 0 -2.786457 3.642794 -0.416295 26 6 0 5.143790 -0.717358 1.213520 27 6 0 3.978004 -0.023384 -0.781865 28 6 0 6.346648 -0.308190 0.660815 29 6 0 5.176105 0.387201 -1.344906 30 6 0 6.366441 0.247977 -0.623230 31 6 0 7.610790 0.671976 -1.200512 32 1 0 -1.537709 -2.008207 1.047577 33 1 0 -0.294334 1.072314 1.085265 34 1 0 -1.710224 0.424351 1.946363 35 1 0 -0.148926 -2.172584 -1.672744 36 1 0 -1.807665 -2.710416 -1.333195 37 1 0 -0.435145 -3.531225 -0.567376 38 1 0 -0.997087 1.175215 -1.371431 39 1 0 -2.754328 0.001197 -2.537038 40 1 0 -5.985199 -1.234272 1.000760 41 1 0 -5.166147 -0.300241 -3.111873 42 1 0 -3.593511 2.113612 2.214406 43 1 0 3.090656 -1.315279 3.222511 44 1 0 -2.856900 4.391238 -1.192065 45 1 0 5.146233 -1.162914 2.202321 46 1 0 3.049898 0.079708 -1.331659 47 1 0 7.271345 -0.422547 1.214921 48 1 0 5.194716 0.816555 -2.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443020 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605397 4.266534 6.290537 0.000000 5 N 5.066720 3.481442 6.087442 2.960042 0.000000 6 N 2.560455 5.323805 8.701388 3.096032 4.796479 7 N 5.960372 4.621196 6.403616 2.830842 1.353013 8 N 7.148889 4.674393 5.975333 4.776649 2.188781 9 N 9.351761 12.796462 15.735669 9.472022 11.021326 10 C 3.851074 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123266 6.368284 2.390936 3.829436 12 C 3.658197 2.931281 6.372471 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855206 14 C 3.924392 4.149414 6.405589 2.812789 5.018131 15 C 1.746808 4.154135 7.832645 3.017668 4.305173 16 C 5.227564 1.353762 3.587325 3.733146 3.357728 17 C 6.243758 3.614426 3.609843 2.744778 3.626936 18 C 2.535818 6.239711 9.955893 4.363786 5.637283 19 C 6.533472 2.333978 2.342982 4.863180 4.387725 20 C 7.389972 4.108542 2.353320 4.132246 4.599191 21 C 5.931041 3.538611 5.813670 4.191222 1.341681 22 C 1.716823 5.997313 10.136336 5.113716 5.851166 23 C 7.488399 3.588989 1.339461 4.989020 4.894464 24 C 3.983694 7.611403 11.107696 5.144630 6.581709 25 C 7.093356 5.156906 6.301889 4.038376 2.088110 26 C 4.710919 8.714456 12.415246 6.526073 7.760999 27 C 4.967477 8.005174 11.027502 4.824546 6.581334 28 C 6.084588 9.979806 13.511967 7.437803 8.762336 29 C 6.286457 9.364396 12.243237 5.993445 7.732834 30 C 6.762838 10.273241 13.435578 7.210829 8.751235 31 C 8.194579 11.665087 14.695566 8.437725 9.987400 32 H 2.779035 2.381528 6.067898 3.302795 4.077926 33 H 3.339738 3.899866 7.421087 2.562094 2.075130 34 H 3.327042 2.309029 6.395684 3.350386 2.059503 35 H 4.385497 4.992469 6.959889 2.519686 5.193944 36 H 4.792732 3.969990 5.478175 3.099260 5.152522 37 H 3.834295 4.668205 7.096927 3.841210 5.928413 38 H 5.211149 4.581487 6.361585 0.972319 2.492374 39 H 6.448615 4.490774 4.494517 2.324290 3.866860 40 H 6.940281 2.571228 2.606956 5.834926 5.072634 41 H 8.342756 5.191402 2.596015 4.751950 5.410376 42 H 5.805430 3.106821 5.821986 4.844728 2.128836 43 H 2.454235 6.804452 11.093919 6.153109 6.665268 44 H 8.042138 6.160223 6.756816 4.640642 3.128827 45 H 4.446120 8.707978 12.661339 7.039737 8.055935 46 H 4.891284 7.368324 10.096528 3.867772 5.866028 47 H 6.788083 10.848344 14.510090 8.485790 9.698859 48 H 7.106961 9.826712 12.352717 6.131579 7.994547 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663813 12.730623 0.000000 10 C 3.197274 2.982267 4.422397 10.315727 0.000000 11 C 2.488973 4.473403 5.861999 10.038161 1.558814 12 C 3.532728 2.428374 3.602884 10.317853 1.548875 13 C 4.647932 3.362830 4.199098 11.764850 1.535959 14 C 3.030563 5.405565 6.924607 10.115399 2.552607 15 C 1.295926 4.929141 6.480434 8.866422 2.545180 16 C 5.505950 4.193973 4.366862 12.869794 2.575183 17 C 5.471201 3.661118 4.525543 12.154463 2.547077 18 C 1.378694 6.016317 7.784958 6.865582 4.404420 19 C 6.838837 5.091038 4.839913 14.169357 3.864693 20 C 6.810640 4.649404 4.983335 13.511658 3.841329 21 C 6.033572 2.199837 1.321850 12.262880 3.532246 22 C 2.313114 6.493635 7.967136 7.770314 4.786893 23 C 7.377822 5.257287 5.110495 14.437720 4.329266 24 C 2.456036 6.720762 8.646512 5.390158 5.504961 25 C 6.433106 1.322148 1.354853 11.768128 4.084451 26 C 3.735057 7.952278 9.793083 4.831895 6.808661 27 C 2.834901 6.440429 8.542247 4.834451 5.529396 28 C 4.871593 8.793482 10.714922 3.509022 7.898500 29 C 4.217821 7.448516 9.580813 3.511581 6.821627 30 C 5.066451 8.570394 10.619583 2.595381 7.905912 31 C 6.468036 9.698384 11.763403 1.159612 9.226408 32 H 3.327088 4.964035 5.975628 10.936278 2.141834 33 H 2.941008 2.716482 4.200884 9.325702 2.162368 34 H 3.963713 3.304068 3.917955 10.955841 2.197212 35 H 2.798404 5.327319 7.104890 9.326704 2.824711 36 H 4.063835 5.509703 6.830678 11.074533 2.769643 37 H 3.273949 6.411381 7.882705 10.188209 3.500171 38 H 3.758877 2.000148 4.091334 9.619169 1.934405 39 H 5.238672 3.566865 4.853706 11.448874 2.708104 40 H 7.575187 5.908141 5.357144 15.012312 4.726863 41 H 7.550850 5.240317 5.595376 13.920323 4.710303 42 H 6.355534 3.227543 2.150854 12.858449 3.921034 43 H 3.355244 7.340092 8.712077 7.736559 5.803122 44 H 7.158292 2.101010 2.148986 11.969038 4.924219 45 H 4.091360 8.411423 10.104168 5.634152 7.119307 46 H 2.461067 5.629305 7.798285 5.654204 4.722919 47 H 5.835867 9.773867 11.635164 3.488798 8.888249 48 H 4.850068 7.532947 9.720988 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173009 3.085690 1.393390 3.859421 4.490453 17 C 3.557837 3.644792 1.394750 3.618248 4.906230 18 C 3.671335 4.390765 5.883860 4.291000 2.217238 19 C 4.450755 4.387591 2.448620 4.880434 5.828770 20 C 4.735823 4.804299 2.438019 4.683220 6.161380 21 C 4.826919 2.529375 3.452446 6.031741 5.404834 22 C 3.915543 4.534744 6.174735 4.771416 2.436475 23 C 5.073292 5.078182 2.793414 5.202023 6.525058 24 C 4.936922 5.496852 7.012079 5.346374 3.584050 25 C 5.612068 3.472980 4.080617 6.529608 6.168956 26 C 6.158958 6.675961 8.318079 6.586649 4.723080 27 C 5.214414 5.678878 6.994704 5.425112 4.119271 28 C 7.350360 7.785767 9.413001 7.668711 5.971556 29 C 6.575381 6.946465 8.261458 6.692270 5.504190 30 C 7.531142 7.905134 9.390062 7.716536 6.299791 31 C 8.911608 9.227532 10.690914 9.029894 7.717183 32 H 1.093884 2.827329 2.628897 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175633 2.618881 34 H 2.743003 1.089171 2.866597 4.223856 3.054090 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222407 2.419336 2.720803 3.771888 3.750695 39 H 3.737925 3.885602 2.128408 3.606950 4.928011 40 H 5.167160 5.066203 3.424111 5.667721 6.473076 41 H 5.614702 5.714449 3.422377 5.379486 7.016633 42 H 4.981803 2.865564 3.745351 6.269506 5.555497 43 H 4.951031 5.405472 7.173814 5.815566 3.496365 44 H 6.468583 4.456012 4.879429 7.253674 7.021179 45 H 6.341025 6.897338 8.601453 6.865051 4.848798 46 H 4.564508 5.031218 6.130402 4.701216 3.713342 47 H 8.288519 8.712967 10.405917 8.628130 6.867543 48 H 7.040394 7.345938 8.495965 7.042667 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491755 4.159081 6.818424 4.215557 4.791848 22 C 6.646796 7.273686 1.367406 8.001193 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890911 7.762436 1.475678 9.245004 9.135363 25 C 4.666046 4.190027 7.299435 5.280026 4.851713 26 C 9.115339 9.127096 2.510762 10.481135 10.494480 27 C 8.058936 7.517312 2.482092 9.366384 8.896023 28 C 10.301874 10.113299 3.780893 11.660626 11.493868 29 C 9.375990 8.681284 3.761776 10.665399 10.048623 30 C 10.420915 9.916493 4.270238 11.746656 11.294460 31 C 11.767711 11.135091 5.705981 13.078519 12.502731 32 H 2.754501 3.835490 4.311138 3.979367 4.804538 33 H 4.136649 4.474069 3.596604 5.461204 5.726620 34 H 2.925426 4.168169 4.666869 4.207783 5.167315 35 H 4.583813 3.832195 4.100556 5.607207 4.993669 36 H 3.406230 2.990248 5.353786 4.191216 3.845360 37 H 4.579310 4.618854 4.323581 5.545388 5.575188 38 H 3.999833 2.888774 4.900283 5.050723 4.202141 39 H 3.348938 1.083057 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398483 1.083084 42 H 3.389156 4.640235 7.065923 4.039953 5.153758 43 H 7.562935 8.310614 2.211318 8.906858 9.566121 44 H 5.551205 4.730308 8.029449 6.047701 5.283375 45 H 9.255994 9.530186 2.741045 10.622076 10.870139 46 H 7.278566 6.543914 2.668202 8.543993 7.914405 47 H 11.243190 11.149541 4.656573 12.609540 12.527831 48 H 9.700016 8.750820 4.629251 10.935666 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793898 8.835905 0.000000 24 C 7.817028 2.539588 9.776610 0.000000 25 C 2.088616 7.704296 5.338467 7.997313 0.000000 26 C 8.938973 3.035940 11.084369 1.399933 9.195436 27 C 7.884303 3.763272 9.710481 1.399827 7.702755 28 C 9.965327 4.416115 12.180645 2.421252 10.009198 29 C 9.027891 4.946908 10.939486 2.420815 8.652376 30 C 10.007001 5.211786 12.117220 2.794780 9.764382 31 C 11.236799 6.623738 13.388197 4.230548 10.841748 32 H 4.831092 4.224016 4.836648 5.693118 5.969598 33 H 3.243406 3.829497 6.113354 4.585551 3.882361 34 H 2.647157 4.489172 5.156176 5.921537 4.135070 35 H 6.336585 4.874083 5.750349 4.904305 6.507984 36 H 6.022259 5.793401 4.349350 6.405497 6.493228 37 H 6.910322 4.662608 5.961441 5.391945 7.551028 38 H 3.710284 5.646797 5.099112 5.568617 3.194225 39 H 4.615830 7.252678 3.371002 7.380106 4.214238 40 H 4.697744 8.506252 2.160709 9.964713 6.002146 41 H 5.603643 9.413103 2.143075 9.806598 5.336345 42 H 1.080393 6.910519 4.872159 8.184725 3.148067 43 H 7.604661 1.079786 9.805187 2.944075 8.506695 44 H 3.132450 8.545002 5.901576 8.591542 1.080254 45 H 9.156174 2.749302 11.340011 2.161333 9.637404 46 H 7.197654 4.021169 8.793296 2.144979 6.899023 47 H 10.865005 5.081478 13.177750 3.404591 10.970289 48 H 9.296429 5.885197 11.079635 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726480 4.789530 6.796219 6.025016 6.925635 34 H 6.986993 6.324526 8.191607 7.632520 8.477407 35 H 6.201697 4.737539 7.149402 5.917427 7.029268 36 H 7.666862 6.402974 8.731529 7.639923 8.721936 37 H 6.497227 5.641528 7.608490 6.888015 7.781199 38 H 6.926339 5.151286 7.762793 6.223341 7.459298 39 H 8.772872 6.957408 9.651412 8.028820 9.322660 40 H 11.143019 10.193596 12.371242 11.519811 12.545813 41 H 11.188289 9.440396 12.115184 10.514606 11.810778 42 H 9.238864 8.418565 10.348214 9.620570 10.522995 43 H 2.934095 4.300164 4.263566 5.301776 5.288124 44 H 9.792631 8.146966 10.498718 8.976906 10.127202 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238691 3.322200 0.000000 34 H 9.841008 2.599023 1.779351 0.000000 35 H 8.278147 3.058740 4.261118 4.720134 0.000000 36 H 10.008270 2.496808 4.737950 4.537815 1.776506 37 H 9.099716 2.478569 4.893222 4.857087 1.774729 38 H 8.624268 4.034606 2.557304 3.475646 3.466688 39 H 10.472436 4.285713 4.507764 4.622780 3.501493 40 H 13.904326 4.514569 6.141125 4.681945 6.487691 41 H 12.955640 5.777866 6.575290 6.168808 5.545202 42 H 11.801540 4.751548 3.639207 2.544056 6.733988 43 H 6.629021 5.160645 4.661178 5.263394 5.932402 44 H 11.108803 6.907182 4.771606 5.186597 7.116737 45 H 4.584772 6.835425 5.986971 7.042437 6.638846 46 H 4.601056 5.573715 4.243899 5.789902 3.927039 47 H 2.673484 8.952193 7.713036 9.051012 8.152402 48 H 2.675298 8.048722 6.475257 8.136751 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807583 0.000000 39 H 3.114202 4.662208 2.413473 0.000000 40 H 5.007807 6.207909 6.026125 4.947820 0.000000 41 H 4.500226 6.268660 4.752596 2.497633 4.296163 42 H 6.248677 7.041149 4.525510 5.267138 4.289690 43 H 6.833332 5.630714 6.634494 8.310797 9.344190 44 H 7.180132 8.307860 3.719393 4.592595 6.800081 45 H 7.953071 6.665726 7.481906 9.286309 11.196321 46 H 5.601849 5.076267 4.192827 5.928587 9.423359 47 H 9.703384 8.498849 8.809598 10.713116 13.283099 48 H 7.904868 7.330856 6.277387 7.993175 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055504 0.000000 43 H 10.456076 7.579688 0.000000 44 H 5.570302 4.163438 9.350200 0.000000 45 H 11.633144 9.333750 2.299869 10.316036 0.000000 46 H 8.415279 7.800400 4.763205 7.314304 4.292755 47 H 13.169180 11.201615 4.722874 11.469414 2.457479 48 H 10.449411 9.982976 6.317881 8.883981 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412195923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990486342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000152 -0.000001810 -0.000001189 2 9 0.000000048 -0.000001228 -0.000000398 3 9 -0.000000085 0.000000907 -0.000000260 4 8 -0.000000053 0.000000789 0.000000271 5 7 0.000000127 -0.000000511 0.000001732 6 7 -0.000000038 -0.000000168 -0.000000722 7 7 -0.000000214 0.000000220 0.000002003 8 7 0.000000117 -0.000000513 0.000002685 9 7 -0.000000110 0.000001132 0.000000363 10 6 0.000000018 0.000000093 -0.000000022 11 6 0.000000041 -0.000000223 -0.000001060 12 6 0.000000062 -0.000000757 0.000000738 13 6 -0.000000041 0.000000327 -0.000000099 14 6 -0.000000045 0.000000656 -0.000001666 15 6 0.000000038 -0.000000633 -0.000001025 16 6 0.000000033 -0.000000375 -0.000000304 17 6 -0.000000065 0.000001216 0.000000078 18 6 0.000000040 -0.000000738 -0.000000745 19 6 -0.000000023 -0.000000143 -0.000000380 20 6 -0.000000108 0.000001389 0.000000006 21 6 0.000000024 -0.000000877 0.000001986 22 6 0.000000178 -0.000001781 -0.000000976 23 6 -0.000000003 0.000000747 -0.000000151 24 6 0.000000046 -0.000000333 -0.000000502 25 6 -0.000000051 0.000000413 0.000002856 26 6 0.000000066 -0.000000904 -0.000000737 27 6 -0.000000044 0.000000601 -0.000000108 28 6 0.000000023 -0.000000445 -0.000000528 29 6 -0.000000042 0.000000953 0.000000087 30 6 -0.000000027 0.000000421 -0.000000046 31 6 -0.000000038 0.000000900 0.000000139 32 1 0.000000073 -0.000000783 -0.000001267 33 1 0.000000080 -0.000000782 0.000000847 34 1 0.000000102 -0.000001374 0.000000450 35 1 -0.000000076 0.000001170 -0.000001473 36 1 -0.000000069 0.000000923 -0.000001759 37 1 -0.000000012 0.000000381 -0.000002418 38 1 -0.000000120 0.000000939 0.000000960 39 1 -0.000000111 0.000001758 0.000000211 40 1 0.000000061 -0.000000722 -0.000000492 41 1 -0.000000142 0.000002130 0.000000114 42 1 0.000000133 -0.000001593 0.000001771 43 1 0.000000175 -0.000002312 -0.000001026 44 1 -0.000000083 0.000000806 0.000003327 45 1 0.000000117 -0.000001596 -0.000001005 46 1 -0.000000093 0.000000947 -0.000000048 47 1 0.000000059 -0.000000887 -0.000000611 48 1 -0.000000122 0.000001668 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000076 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= -1.68D-11 DEPred=-2.28D-11 R= 7.38D-01 Trust test= 7.38D-01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.14908076D-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= 2.96486175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00001 -0.00001 -3.13961 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 -0.00000 0.00000 -0.00001 -0.00001 -2.83086 D6 -0.74549 -0.00000 0.00000 -0.00001 -0.00001 -0.74550 D7 1.36992 0.00000 0.00000 -0.00001 -0.00001 1.36991 D8 3.03581 0.00000 0.00000 0.00000 0.00000 3.03581 D9 0.01143 0.00000 0.00000 0.00000 0.00000 0.01143 D10 -1.03238 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.978992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716865 2.594897 2 9 0 -3.549024 -0.961852 1.776664 3 9 0 -6.994102 -0.947379 -1.385886 4 8 0 -0.814747 0.224938 -1.275970 5 7 0 -2.101908 2.015410 0.698693 6 7 0 1.550927 -1.060911 0.252294 7 7 0 -1.836212 2.723546 -0.423178 8 7 0 -3.642108 3.569132 0.631614 9 7 0 8.616250 1.014740 -1.665554 10 6 0 -1.510494 -0.227550 -0.142382 11 6 0 -0.881038 -1.589877 0.279223 12 6 0 -1.350831 0.812445 0.994250 13 6 0 -2.997670 -0.432027 -0.467445 14 6 0 -0.814499 -2.562919 -0.902283 15 6 0 0.484312 -1.420826 0.894337 16 6 0 -3.942823 -0.785166 0.493551 17 6 0 -3.470364 -0.263551 -1.768793 18 6 0 2.651576 -0.990969 1.079625 19 6 0 -5.287142 -0.963898 0.218975 20 6 0 -4.810626 -0.433437 -2.097514 21 6 0 -3.185553 2.525989 1.302955 22 6 0 2.407052 -1.309678 2.386694 23 6 0 -5.697936 -0.780541 -1.092159 24 6 0 3.945298 -0.575425 0.504095 25 6 0 -2.786475 3.642800 -0.416285 26 6 0 5.143793 -0.717375 1.213513 27 6 0 3.978003 -0.023368 -0.781859 28 6 0 6.346652 -0.308209 0.660808 29 6 0 5.176106 0.387214 -1.344900 30 6 0 6.366444 0.247972 -0.623231 31 6 0 7.610793 0.671967 -1.200514 32 1 0 -1.537711 -2.008196 1.047580 33 1 0 -0.294334 1.072327 1.085259 34 1 0 -1.710217 0.424360 1.946366 35 1 0 -0.148931 -2.172576 -1.672743 36 1 0 -1.807668 -2.710411 -1.333189 37 1 0 -0.435143 -3.531215 -0.567373 38 1 0 -0.997097 1.175222 -1.371435 39 1 0 -2.754316 0.001164 -2.537046 40 1 0 -5.985205 -1.234252 1.000755 41 1 0 -5.166129 -0.300298 -3.111892 42 1 0 -3.593497 2.113623 2.214430 43 1 0 3.090662 -1.315293 3.222507 44 1 0 -2.856927 4.391243 -1.192054 45 1 0 5.146236 -1.162944 2.202309 46 1 0 3.049896 0.079737 -1.331648 47 1 0 7.271350 -0.422581 1.214908 48 1 0 5.194716 0.816578 -2.340197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443040 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605401 4.266534 6.290536 0.000000 5 N 5.066730 3.481416 6.087458 2.960045 0.000000 6 N 2.560455 5.323816 8.701381 3.096031 4.796481 7 N 5.960387 4.621167 6.403618 2.830845 1.353013 8 N 7.148896 4.674357 5.975370 4.776659 2.188781 9 N 9.351761 12.796471 15.735667 9.472026 11.021340 10 C 3.851080 2.894398 5.668722 1.404931 2.467397 11 C 2.836571 3.123282 6.368276 2.390936 3.829435 12 C 3.658206 2.931271 6.372483 2.405504 1.448654 13 C 5.009065 2.370808 4.132867 2.418775 2.855209 14 C 3.924387 4.149433 6.405570 2.812790 5.018131 15 C 1.746809 4.154150 7.832640 3.017669 4.305176 16 C 5.227574 1.353762 3.587325 3.733146 3.357719 17 C 6.243755 3.614426 3.609843 2.744777 3.626958 18 C 2.535818 6.239724 9.955890 4.363789 5.637290 19 C 6.533480 2.333978 2.342982 4.863179 4.387724 20 C 7.389968 4.108542 2.353320 4.132245 4.599215 21 C 5.931045 3.538579 5.813707 4.191230 1.341681 22 C 1.716823 5.997330 10.136336 5.113721 5.851178 23 C 7.488399 3.588989 1.339461 4.989019 4.894478 24 C 3.983694 7.611414 11.107693 5.144632 6.581717 25 C 7.093368 5.156871 6.301904 4.038385 2.088110 26 C 4.710919 8.714470 12.415243 6.526077 7.761014 27 C 4.967476 8.005181 11.027499 4.824547 6.581335 28 C 6.084588 9.979819 13.511965 7.437807 8.762352 29 C 6.286457 9.364402 12.243234 5.993446 7.732838 30 C 6.762838 10.273250 13.435575 7.210832 8.751246 31 C 8.194578 11.665096 14.695564 8.437728 9.987412 32 H 2.779035 2.381550 6.067890 3.302795 4.077923 33 H 3.339754 3.899863 7.421096 2.562089 2.075130 34 H 3.327046 2.309025 6.395703 3.350385 2.059503 35 H 4.385496 4.992484 6.959867 2.519685 5.193944 36 H 4.792727 3.970008 5.478152 3.099265 5.152525 37 H 3.834286 4.668232 7.096908 3.841210 5.928413 38 H 5.211161 4.581477 6.361580 0.972319 2.492379 39 H 6.448608 4.490774 4.494517 2.324289 3.866889 40 H 6.940292 2.571228 2.606957 5.834925 5.072626 41 H 8.342748 5.191402 2.596015 4.751949 5.410408 42 H 5.805429 3.106792 5.822037 4.844736 2.128836 43 H 2.454235 6.804470 11.093922 6.153115 6.665284 44 H 8.042153 6.160187 6.756824 4.640651 3.128827 45 H 4.446119 8.707994 12.661336 7.039741 8.055954 46 H 4.891284 7.368328 10.096524 3.867770 5.866021 47 H 6.788082 10.848358 14.510088 8.485794 9.698879 48 H 7.106961 9.826716 12.352713 6.131579 7.994546 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967696 2.255850 0.000000 9 N 7.609551 10.663840 12.730642 0.000000 10 C 3.197274 2.982265 4.422402 10.315730 0.000000 11 C 2.488973 4.473404 5.862001 10.038161 1.558814 12 C 3.532727 2.428375 3.602885 10.317858 1.548875 13 C 4.647930 3.362824 4.199108 11.764852 1.535959 14 C 3.030564 5.405566 6.924612 10.115398 2.552607 15 C 1.295926 4.929148 6.480436 8.866422 2.545181 16 C 5.505954 4.193955 4.366852 12.869799 2.575183 17 C 5.471191 3.661131 4.525583 12.154461 2.547076 18 C 1.378694 6.016334 7.784966 6.865581 4.404423 19 C 6.838838 5.091023 4.839914 14.169360 3.864693 20 C 6.810630 4.649417 4.983385 13.511655 3.841328 21 C 6.033571 2.199837 1.321850 12.262890 3.532251 22 C 2.313115 6.493656 7.967146 7.770314 4.786898 23 C 7.377816 5.257287 5.110526 14.437719 4.329266 24 C 2.456036 6.720781 8.646522 5.390157 5.504963 25 C 6.433114 1.322148 1.354853 11.768157 4.084454 26 C 3.735057 7.952306 9.793100 4.831895 6.808665 27 C 2.834902 6.440441 8.542251 4.834452 5.529396 28 C 4.871593 8.793510 10.714940 3.509022 7.898504 29 C 4.217821 7.448531 9.580819 3.511581 6.821628 30 C 5.066451 8.570417 10.619597 2.595381 7.905915 31 C 6.468036 9.698409 11.763419 1.159612 9.226411 32 H 3.327088 4.964032 5.975625 10.936278 2.141833 33 H 2.941007 2.716486 4.200883 9.325707 2.162367 34 H 3.963706 3.304068 3.917954 10.955840 2.197213 35 H 2.798408 5.327320 7.104896 9.326706 2.824710 36 H 4.063837 5.509703 6.830686 11.074534 2.769645 37 H 3.273947 6.411382 7.882710 10.188201 3.500171 38 H 3.758884 2.000153 4.091343 9.619185 1.934403 39 H 5.238658 3.566891 4.853759 11.448870 2.708103 40 H 7.575191 5.908120 5.357132 15.012317 4.726864 41 H 7.550836 5.240340 5.595442 13.920317 4.710303 42 H 6.355528 3.227542 2.150854 12.858450 3.921039 43 H 3.355244 7.340118 8.712090 7.736558 5.803128 44 H 7.158303 2.101011 2.148986 11.969076 4.924221 45 H 4.091359 8.411455 10.104188 5.634152 7.119312 46 H 2.461069 5.629307 7.798281 5.654204 4.722916 47 H 5.835866 9.773900 11.635186 3.488798 8.888254 48 H 4.850070 7.532956 9.720991 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908653 3.081561 0.000000 15 C 1.507025 2.892271 3.867348 2.493818 0.000000 16 C 3.173014 3.085690 1.393390 3.859426 4.490459 17 C 3.557825 3.644803 1.394750 3.618224 4.906222 18 C 3.671335 4.390769 5.883862 4.290998 2.217237 19 C 4.450756 4.387595 2.448620 4.880432 5.828772 20 C 4.735810 4.804312 2.438019 4.683193 6.161370 21 C 4.826921 2.529375 3.452459 6.031745 5.404834 22 C 3.915544 4.534753 6.174739 4.771412 2.436475 23 C 5.073285 5.078191 2.793414 5.202007 6.525054 24 C 4.936922 5.496855 7.012080 5.346373 3.584050 25 C 5.612070 3.472981 4.080617 6.529612 6.168962 26 C 6.158957 6.675969 8.318081 6.586644 4.723079 27 C 5.214416 5.678875 6.994704 5.425118 4.119271 28 C 7.350359 7.785774 9.413004 7.668706 5.971555 29 C 6.575383 6.946463 8.261459 6.692275 5.504191 30 C 7.531143 7.905138 9.390064 7.716536 6.299791 31 C 8.911608 9.227536 10.690916 9.029894 7.717183 32 H 1.093884 2.827328 2.628896 2.152375 2.111177 33 H 2.842753 1.091791 3.461503 4.175633 2.618884 34 H 2.743001 1.089171 2.866604 4.223855 3.054085 35 H 2.164646 4.179445 3.549305 1.090393 2.748823 36 H 2.171201 4.246903 2.712314 1.092620 3.446458 37 H 2.164334 4.705798 4.022623 1.092554 2.726855 38 H 3.222408 2.419338 2.720797 3.771888 3.750701 39 H 3.737908 3.885614 2.128409 3.606919 4.927998 40 H 5.167165 5.066205 3.424111 5.667724 6.473082 41 H 5.614685 5.714464 3.422377 5.379452 7.016619 42 H 4.981803 2.865563 3.745370 6.269511 5.555493 43 H 4.951032 5.405484 7.173820 5.815561 3.496365 44 H 6.468585 4.456013 4.879427 7.253678 7.021187 45 H 6.341023 6.897351 8.601456 6.865041 4.848797 46 H 4.564511 5.031209 6.130400 4.701227 3.713343 47 H 8.288517 8.712978 10.405920 8.628123 6.867542 48 H 7.040396 7.345933 8.495964 7.042674 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791228 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390403 8.129546 2.423753 0.000000 21 C 3.491753 4.159120 6.818427 4.215566 4.791894 22 C 6.646805 7.273684 1.367406 8.001199 8.542295 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890916 7.762431 1.475678 9.245007 9.135357 25 C 4.666029 4.190055 7.299450 5.280015 4.851745 26 C 9.115346 9.127092 2.510762 10.481140 10.494474 27 C 8.058939 7.517307 2.482092 9.366386 8.896017 28 C 10.301881 10.113296 3.780892 11.660630 11.493862 29 C 9.375993 8.681280 3.761776 10.665400 10.048617 30 C 10.420919 9.916489 4.270238 11.746659 11.294455 31 C 11.767716 11.135088 5.705981 13.078522 12.502727 32 H 2.754508 3.835478 4.311138 3.979369 4.804525 33 H 4.136649 4.474075 3.596611 5.461208 5.726628 34 H 2.925432 4.168182 4.666866 4.207795 5.167332 35 H 4.583814 3.832169 4.100557 5.607201 4.993639 36 H 3.406234 2.990223 5.353785 4.191212 3.845330 37 H 4.579319 4.618831 4.323574 5.545390 5.575161 38 H 3.999824 2.888773 4.900295 5.050715 4.202140 39 H 3.348938 1.083057 6.579385 3.865514 2.147202 40 H 2.151803 3.864851 8.640567 1.082387 3.408843 41 H 3.838072 2.163536 8.897323 3.398482 1.083084 42 H 3.389163 4.640278 7.065919 4.039976 5.153812 43 H 7.562945 8.310613 2.211318 8.906867 9.566120 44 H 5.551184 4.730332 8.029467 6.047684 5.283402 45 H 9.256001 9.530181 2.741044 10.622082 10.870132 46 H 7.278566 6.543908 2.668203 8.543993 7.914399 47 H 11.243197 11.149537 4.656573 12.609545 12.527825 48 H 9.700017 8.750817 4.629251 10.935666 10.086045 21 22 23 24 25 21 C 0.000000 22 C 6.867609 0.000000 23 C 4.793931 8.835906 0.000000 24 C 7.817031 2.539588 9.776608 0.000000 25 C 2.088616 7.704314 5.338479 7.997330 0.000000 26 C 8.938983 3.035940 11.084367 1.399933 9.195462 27 C 7.884301 3.763271 9.710479 1.399827 7.702766 28 C 9.965338 4.416114 12.180643 2.421252 10.009226 29 C 9.027892 4.946908 10.939484 2.420815 8.652390 30 C 10.007007 5.211785 12.117219 2.794780 9.764405 31 C 11.236807 6.623737 13.388196 4.230547 10.841774 32 H 4.831090 4.224016 4.836641 5.693119 5.969596 33 H 3.243404 3.829513 6.113361 4.585556 3.882362 34 H 2.647156 4.489174 5.156193 5.921534 4.135070 35 H 6.336589 4.874082 5.750329 4.904308 6.507989 36 H 6.022267 5.793397 4.349330 6.405498 6.493233 37 H 6.910325 4.662597 5.961425 5.391939 7.551032 38 H 3.710292 5.646812 5.099106 5.568631 3.194234 39 H 4.615876 7.252672 3.371002 7.380097 4.214282 40 H 4.697742 8.506262 2.160709 9.964718 6.002125 41 H 5.603700 9.413096 2.143075 9.806588 5.336392 42 H 1.080393 6.910517 4.872204 8.184721 3.148067 43 H 7.604669 1.079786 9.805190 2.944074 8.506717 44 H 3.132450 8.545023 5.901581 8.591565 1.080254 45 H 9.156188 2.749302 11.340010 2.161333 9.637433 46 H 7.197646 4.021168 8.793293 2.144979 6.899024 47 H 10.865019 5.081478 13.177749 3.404590 10.970321 48 H 9.296427 5.885197 11.079632 3.404221 8.682648 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140806 8.074820 7.519128 8.387942 33 H 5.726492 4.789524 6.796229 6.025012 6.925638 34 H 6.986994 6.324517 8.191608 7.632513 8.477404 35 H 6.201695 4.737548 7.149400 5.917434 7.029270 36 H 7.666857 6.402981 8.731525 7.639929 8.721937 37 H 6.497214 5.641530 7.608478 6.888015 7.781193 38 H 6.926356 5.151295 7.762810 6.223351 7.459312 39 H 8.772863 6.957400 9.651404 8.028813 9.322654 40 H 11.143026 10.193599 12.371249 11.519813 12.545817 41 H 11.188279 9.440387 12.115174 10.514598 11.810770 42 H 9.238865 8.418556 10.348215 9.620564 10.522993 43 H 2.934095 4.300162 4.263566 5.301775 5.288123 44 H 9.792664 8.146983 10.498753 8.976928 10.127232 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238694 3.322202 0.000000 34 H 9.841005 2.599020 1.779351 0.000000 35 H 8.278149 3.058740 4.261117 4.720132 0.000000 36 H 10.008272 2.496807 4.737951 4.537815 1.776506 37 H 9.099709 2.478571 4.893222 4.857085 1.774729 38 H 8.624283 4.034606 2.557305 3.475649 3.466687 39 H 10.472430 4.285698 4.507771 4.622794 3.501456 40 H 13.904331 4.514574 6.141128 4.681954 6.487690 41 H 12.955633 5.777849 6.575300 6.168828 5.545164 42 H 11.801539 4.751545 3.639203 2.544054 6.733992 43 H 6.629020 5.160645 4.661197 5.263399 5.932400 44 H 11.108837 6.907179 4.771608 5.186597 7.116743 45 H 4.584772 6.835423 5.986989 7.042442 6.638839 46 H 4.601056 5.573718 4.243884 5.789889 3.927054 47 H 2.673484 8.952191 7.713049 9.051015 8.152398 48 H 2.675298 8.048724 6.475248 8.136741 6.159148 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807583 0.000000 39 H 3.114171 4.662176 2.413479 0.000000 40 H 5.007809 6.207918 6.026115 4.947820 0.000000 41 H 4.500188 6.268623 4.752597 2.497633 4.296163 42 H 6.248686 7.041152 4.525518 5.267184 4.289701 43 H 6.833327 5.630702 6.634511 8.310793 9.344201 44 H 7.180137 8.307864 3.719401 4.592638 6.800053 45 H 7.953062 6.665707 7.481925 9.286300 11.196330 46 H 5.601862 5.076277 4.192830 5.928578 9.423360 47 H 9.703377 8.498833 8.809617 10.713109 13.283106 48 H 7.904879 7.330861 6.277394 7.993170 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055567 0.000000 43 H 10.456071 7.579687 0.000000 44 H 5.570346 4.163439 9.350226 0.000000 45 H 11.633133 9.333755 2.299870 10.316071 0.000000 46 H 8.415270 7.800387 4.763203 7.314310 4.292755 47 H 13.169170 11.201619 4.722875 11.469454 2.457479 48 H 10.449404 9.982967 6.317880 8.883998 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832997 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403014404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981305090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3413 3123. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000059 -0.000001789 -0.000001255 2 9 0.000000128 -0.000001341 -0.000000641 3 9 -0.000000132 0.000000995 -0.000000221 4 8 -0.000000085 0.000000883 0.000000180 5 7 -0.000000008 -0.000000407 0.000001476 6 7 0.000000093 -0.000000225 -0.000000718 7 7 0.000000009 0.000000178 0.000002438 8 7 -0.000000267 -0.000000177 0.000002809 9 7 -0.000000142 0.000001274 0.000000373 10 6 -0.000000097 0.000000115 0.000000215 11 6 -0.000000048 -0.000000112 -0.000000901 12 6 -0.000000005 -0.000000544 0.000000624 13 6 -0.000000086 0.000000220 -0.000000209 14 6 -0.000000006 0.000000537 -0.000001773 15 6 0.000000071 -0.000000779 -0.000000904 16 6 0.000000124 -0.000000368 -0.000000110 17 6 -0.000000005 0.000001215 0.000000141 18 6 0.000000024 -0.000000761 -0.000000843 19 6 0.000000125 -0.000000268 -0.000000301 20 6 -0.000000135 0.000001568 -0.000000002 21 6 0.000000394 -0.000001404 0.000001890 22 6 0.000000149 -0.000001679 -0.000000953 23 6 -0.000000058 0.000000733 -0.000000224 24 6 -0.000000005 -0.000000371 -0.000000596 25 6 0.000000089 0.000000081 0.000002692 26 6 0.000000098 -0.000000819 -0.000000705 27 6 -0.000000042 0.000000480 -0.000000181 28 6 -0.000000028 -0.000000542 -0.000000292 29 6 -0.000000156 0.000000910 0.000000092 30 6 -0.000000090 0.000000509 -0.000000148 31 6 0.000000129 0.000000764 0.000000089 32 1 0.000000058 -0.000000739 -0.000001271 33 1 0.000000012 -0.000000857 0.000000851 34 1 0.000000115 -0.000001385 0.000000397 35 1 -0.000000067 0.000001169 -0.000001448 36 1 -0.000000037 0.000000924 -0.000001746 37 1 -0.000000030 0.000000389 -0.000002387 38 1 -0.000000037 0.000000978 0.000000917 39 1 -0.000000122 0.000001839 0.000000244 40 1 0.000000038 -0.000000774 -0.000000505 41 1 -0.000000189 0.000002246 0.000000115 42 1 0.000000021 -0.000001540 0.000001754 43 1 0.000000147 -0.000002242 -0.000001006 44 1 -0.000000079 0.000000876 0.000003300 45 1 0.000000127 -0.000001503 -0.000001009 46 1 -0.000000040 0.000000904 -0.000000017 47 1 0.000000091 -0.000000805 -0.000000587 48 1 -0.000000105 0.000001643 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000116 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= 5.59D-11 DEPred=-1.98D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.73373622D-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= 2.96486183D-03 Quartic linear search produced a step of -0.88113. Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87666 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.052209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716864 2.594894 2 9 0 -3.549009 -0.961895 1.776664 3 9 0 -6.994115 -0.947357 -1.385854 4 8 0 -0.814754 0.224927 -1.275977 5 7 0 -2.101901 2.015407 0.698683 6 7 0 1.550928 -1.060917 0.252291 7 7 0 -1.836190 2.723544 -0.423184 8 7 0 -3.642101 3.569127 0.631585 9 7 0 8.616250 1.014754 -1.665543 10 6 0 -1.510496 -0.227559 -0.142385 11 6 0 -0.881037 -1.589885 0.279217 12 6 0 -1.350830 0.812438 0.994244 13 6 0 -2.997674 -0.432035 -0.467441 14 6 0 -0.814494 -2.562922 -0.902294 15 6 0 0.484313 -1.420832 0.894332 16 6 0 -3.942818 -0.785188 0.493558 17 6 0 -3.470379 -0.263531 -1.768781 18 6 0 2.651575 -0.990970 1.079624 19 6 0 -5.287140 -0.963912 0.218990 20 6 0 -4.810645 -0.433406 -2.097493 21 6 0 -3.185555 2.525983 1.302930 22 6 0 2.407048 -1.309676 2.386694 23 6 0 -5.697946 -0.780528 -1.092136 24 6 0 3.945298 -0.575425 0.504097 25 6 0 -2.786454 3.642798 -0.416302 26 6 0 5.143790 -0.717362 1.213521 27 6 0 3.978005 -0.023378 -0.781862 28 6 0 6.346649 -0.308194 0.660818 29 6 0 5.176108 0.387206 -1.344900 30 6 0 6.366444 0.247977 -0.623225 31 6 0 7.610793 0.671975 -1.200505 32 1 0 -1.537708 -2.008210 1.047572 33 1 0 -0.294333 1.072315 1.085258 34 1 0 -1.710222 0.424357 1.946360 35 1 0 -0.148915 -2.172580 -1.672745 36 1 0 -1.807660 -2.710404 -1.333209 37 1 0 -0.435149 -3.531223 -0.567384 38 1 0 -0.997090 1.175214 -1.371435 39 1 0 -2.754338 0.001198 -2.537035 40 1 0 -5.985197 -1.234279 1.000771 41 1 0 -5.166158 -0.300245 -3.111864 42 1 0 -3.593511 2.113617 2.214399 43 1 0 3.090656 -1.315287 3.222509 44 1 0 -2.856895 4.391243 -1.192071 45 1 0 5.146231 -1.162922 2.202321 46 1 0 3.049900 0.079717 -1.331656 47 1 0 7.271345 -0.422556 1.214923 48 1 0 5.194720 0.816563 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.743271 4.676589 0.000000 4 O 4.605401 4.266535 6.290535 0.000000 5 N 5.066723 3.481450 6.087448 2.960042 0.000000 6 N 2.560455 5.323803 8.701390 3.096038 4.796477 7 N 5.960375 4.621205 6.403627 2.830843 1.353013 8 N 7.148892 4.674402 5.975340 4.776647 2.188782 9 N 9.351761 12.796463 15.735679 9.472033 11.021326 10 C 3.851075 2.894397 5.668722 1.404932 2.467398 11 C 2.836571 3.123267 6.368283 2.390934 3.829437 12 C 3.658199 2.931284 6.372473 2.405505 1.448654 13 C 5.009058 2.370808 4.132866 2.418774 2.855210 14 C 3.924391 4.149419 6.405591 2.812782 5.018130 15 C 1.746808 4.154133 7.832644 3.017672 4.305173 16 C 5.227559 1.353762 3.587325 3.733146 3.357735 17 C 6.243756 3.614426 3.609843 2.744776 3.626936 18 C 2.535818 6.239708 9.955894 4.363794 5.637282 19 C 6.533466 2.333978 2.342982 4.863179 4.387733 20 C 7.389969 4.108542 2.353320 4.132244 4.599193 21 C 5.931044 3.538617 5.813671 4.191219 1.341681 22 C 1.716823 5.997309 10.136334 5.113725 5.851169 23 C 7.488394 3.588989 1.339461 4.989018 4.894469 24 C 3.983694 7.611400 11.107700 5.144639 6.581708 25 C 7.093359 5.156916 6.301902 4.038376 2.088110 26 C 4.710919 8.714453 12.415249 6.526083 7.761000 27 C 4.967476 8.005174 11.027510 4.824556 6.581331 28 C 6.084588 9.979804 13.511972 7.437814 8.762337 29 C 6.286457 9.364396 12.243246 5.993456 7.732832 30 C 6.762838 10.273240 13.435586 7.210840 8.751235 31 C 8.194579 11.665087 14.695576 8.437736 9.987399 32 H 2.779034 2.381530 6.067895 3.302794 4.077932 33 H 3.339741 3.899868 7.421088 2.562096 2.075130 34 H 3.327045 2.309032 6.395684 3.350387 2.059502 35 H 4.385492 4.992477 6.959902 2.519684 5.193945 36 H 4.792734 3.969999 5.478177 3.099243 5.152519 37 H 3.834298 4.668204 7.096921 3.841207 5.928414 38 H 5.211151 4.581490 6.361590 0.972319 2.492372 39 H 6.448616 4.490774 4.494517 2.324287 3.866857 40 H 6.940274 2.571228 2.606956 5.834925 5.072643 41 H 8.342754 5.191403 2.596015 4.751947 5.410378 42 H 5.805434 3.106825 5.821983 4.844726 2.128836 43 H 2.454235 6.804447 11.093917 6.153118 6.665273 44 H 8.042142 6.160235 6.756833 4.640643 3.128827 45 H 4.446119 8.707974 12.661338 7.039746 8.055937 46 H 4.891284 7.368325 10.096537 3.867782 5.866023 47 H 6.788082 10.848341 14.510094 8.485801 9.698861 48 H 7.106961 9.826713 12.352728 6.131589 7.994543 6 7 8 9 10 6 N 0.000000 7 N 5.123571 0.000000 8 N 6.967691 2.255850 0.000000 9 N 7.609551 10.663814 12.730624 0.000000 10 C 3.197276 2.982270 4.422397 10.315732 0.000000 11 C 2.488973 4.473405 5.862000 10.038162 1.558814 12 C 3.532726 2.428375 3.602885 10.317853 1.548875 13 C 4.647934 3.362838 4.199100 11.764857 1.535959 14 C 3.030562 5.405564 6.924606 10.115396 2.552606 15 C 1.295926 4.929142 6.480434 8.866422 2.545181 16 C 5.505950 4.193984 4.366869 12.869798 2.575183 17 C 5.471205 3.661123 4.525539 12.154475 2.547076 18 C 1.378694 6.016318 7.784959 6.865582 4.404423 19 C 6.838838 5.091049 4.839921 14.169363 3.864693 20 C 6.810644 4.649411 4.983335 13.511671 3.841328 21 C 6.033570 2.199837 1.321850 12.262881 3.532244 22 C 2.313115 6.493639 7.967141 7.770314 4.786896 23 C 7.377823 5.257297 5.110500 14.437729 4.329265 24 C 2.456036 6.720762 8.646512 5.390158 5.504964 25 C 6.433104 1.322148 1.354853 11.768129 4.084454 26 C 3.735057 7.952280 9.793085 4.831895 6.808665 27 C 2.834901 6.440427 8.542245 4.834452 5.529400 28 C 4.871593 8.793483 10.714924 3.509022 7.898504 29 C 4.217821 7.448514 9.580810 3.511581 6.821631 30 C 5.066451 8.570394 10.619583 2.595381 7.905917 31 C 6.468037 9.698384 11.763404 1.159612 9.226413 32 H 3.327087 4.964042 5.975634 10.936277 2.141835 33 H 2.941003 2.716483 4.200886 9.325701 2.162367 34 H 3.963711 3.304068 3.917954 10.955840 2.197212 35 H 2.798398 5.327319 7.104892 9.326697 2.824714 36 H 4.063833 5.509696 6.830673 11.074527 2.769637 37 H 3.273955 6.411382 7.882705 10.188213 3.500170 38 H 3.758878 2.000149 4.091331 9.619176 1.934405 39 H 5.238678 3.566866 4.853699 11.448889 2.708103 40 H 7.575187 5.908153 5.357155 15.012316 4.726863 41 H 7.550855 5.240323 5.595373 13.920339 4.710303 42 H 6.355532 3.227542 2.150854 12.858449 3.921031 43 H 3.355244 7.340098 8.712084 7.736558 5.803125 44 H 7.158291 2.101011 2.148986 11.969040 4.924222 45 H 4.091360 8.411427 10.104171 5.634152 7.119310 46 H 2.461067 5.629300 7.798280 5.654204 4.722922 47 H 5.835866 9.773870 11.635167 3.488798 8.888253 48 H 4.850069 7.532943 9.720984 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908652 3.081566 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173009 3.085692 1.393390 3.859424 4.490451 17 C 3.557837 3.644791 1.394750 3.618249 4.906231 18 C 3.671335 4.390765 5.883862 4.290998 2.217237 19 C 4.450755 4.387593 2.448620 4.880438 5.828768 20 C 4.735823 4.804298 2.438019 4.683221 6.161380 21 C 4.826920 2.529375 3.452445 6.031740 5.404834 22 C 3.915543 4.534748 6.174736 4.771415 2.436475 23 C 5.073291 5.078182 2.793414 5.202026 6.525057 24 C 4.936922 5.496851 7.012082 5.346372 3.584050 25 C 5.612070 3.472981 4.080624 6.529607 6.168957 26 C 6.158958 6.675962 8.318082 6.586647 4.723080 27 C 5.214415 5.678876 6.994709 5.425111 4.119271 28 C 7.350360 7.785767 9.413005 7.668708 5.971555 29 C 6.575382 6.946463 8.261465 6.692269 5.504190 30 C 7.531143 7.905134 9.390068 7.716534 6.299791 31 C 8.911608 9.227532 10.690921 9.029892 7.717183 32 H 1.093884 2.827335 2.628896 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175628 2.618878 34 H 2.743006 1.089171 2.866596 4.223859 3.054090 35 H 2.164646 4.179446 3.549321 1.090393 2.748817 36 H 2.171201 4.246899 2.712315 1.092620 3.446459 37 H 2.164334 4.705799 4.022622 1.092554 2.726862 38 H 3.222405 2.419334 2.720806 3.771882 3.750695 39 H 3.737924 3.885599 2.128408 3.606949 4.928013 40 H 5.167160 5.066206 3.424111 5.667726 6.473074 41 H 5.614701 5.714448 3.422377 5.379487 7.016633 42 H 4.981804 2.865565 3.745348 6.269507 5.555498 43 H 4.951031 5.405477 7.173815 5.815564 3.496365 44 H 6.468585 4.456013 4.879438 7.253673 7.021180 45 H 6.341024 6.897340 8.601454 6.865048 4.848798 46 H 4.564510 5.031215 6.130408 4.701216 3.713342 47 H 8.288518 8.712968 10.405921 8.628126 6.867543 48 H 7.040395 7.345936 8.495972 7.042666 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791237 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755072 1.390404 8.129556 2.423753 0.000000 21 C 3.491759 4.159076 6.818424 4.215560 4.791844 22 C 6.646793 7.273689 1.367406 8.001189 8.542300 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890911 7.762442 1.475678 9.245005 9.135369 25 C 4.666057 4.190030 7.299435 5.280039 4.851720 26 C 9.115339 9.127102 2.510762 10.481135 10.494486 27 C 8.058939 7.517321 2.482092 9.366388 8.896032 28 C 10.301875 10.113307 3.780892 11.660627 11.493875 29 C 9.375994 8.681295 3.761776 10.665404 10.048634 30 C 10.420917 9.916503 4.270238 11.746660 11.294471 31 C 11.767715 11.135102 5.705981 13.078524 12.502743 32 H 2.754500 3.835488 4.311137 3.979365 4.804535 33 H 4.136650 4.474069 3.596603 5.461206 5.726620 34 H 2.925426 4.168166 4.666868 4.207783 5.167313 35 H 4.583822 3.832208 4.100548 5.607218 4.993682 36 H 3.406235 2.990242 5.353784 4.191222 3.845357 37 H 4.579307 4.618851 4.323585 5.545384 5.575183 38 H 3.999836 2.888776 4.900286 5.050727 4.202144 39 H 3.348938 1.083057 6.579401 3.865514 2.147202 40 H 2.151803 3.864851 8.640558 1.082387 3.408843 41 H 3.838073 2.163536 8.897338 3.398483 1.083084 42 H 3.389156 4.640227 7.065924 4.039953 5.153751 43 H 7.562932 8.310616 2.211318 8.906854 9.566122 44 H 5.551217 4.730314 8.029449 6.047716 5.283385 45 H 9.255992 9.530190 2.741044 10.622074 10.870142 46 H 7.278570 6.543924 2.668203 8.543998 7.914416 47 H 11.243190 11.149548 4.656573 12.609540 12.527837 48 H 9.700021 8.750833 4.629251 10.935673 10.086063 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793898 8.835904 0.000000 24 C 7.817027 2.539588 9.776613 0.000000 25 C 2.088616 7.704301 5.338478 7.997313 0.000000 26 C 8.938975 3.035939 11.084371 1.399933 9.195438 27 C 7.884300 3.763272 9.710488 1.399827 7.702752 28 C 9.965328 4.416114 12.180649 2.421252 10.009200 29 C 9.027889 4.946908 10.939495 2.420815 8.652373 30 C 10.007001 5.211785 12.117227 2.794780 9.764382 31 C 11.236800 6.623738 13.388205 4.230548 10.841748 32 H 4.831099 4.224015 4.836645 5.693118 5.969605 33 H 3.243408 3.829501 6.113355 4.585549 3.882362 34 H 2.647157 4.489174 5.156175 5.921536 4.135070 35 H 6.336585 4.874075 5.750361 4.904297 6.507986 36 H 6.022256 5.793401 4.349352 6.405494 6.493222 37 H 6.910321 4.662611 5.961436 5.391950 7.551029 38 H 3.710280 5.646802 5.099115 5.568622 3.194225 39 H 4.615822 7.252683 3.371002 7.380115 4.214237 40 H 4.697751 8.506247 2.160709 9.964712 6.002161 41 H 5.603638 9.413105 2.143075 9.806606 5.336351 42 H 1.080393 6.910524 4.872155 8.184724 3.148067 43 H 7.604667 1.079786 9.805185 2.944075 8.506702 44 H 3.132450 8.545006 5.901591 8.591542 1.080254 45 H 9.156177 2.749301 11.340011 2.161333 9.637407 46 H 7.197650 4.021169 8.793304 2.144979 6.899018 47 H 10.865007 5.081477 13.177753 3.404590 10.970292 48 H 9.296426 5.885197 11.079645 3.404221 8.682634 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140804 8.074820 7.519127 8.387941 33 H 5.726480 4.789525 6.796219 6.025012 6.925633 34 H 6.986992 6.324523 8.191607 7.632517 8.477406 35 H 6.201688 4.737533 7.149392 5.917421 7.029260 36 H 7.666858 6.402969 8.731524 7.639918 8.721930 37 H 6.497230 5.641534 7.608494 6.888021 7.781204 38 H 6.926345 5.151291 7.762799 6.223346 7.459304 39 H 8.772880 6.957419 9.651422 8.028833 9.322673 40 H 11.143016 10.193599 12.371241 11.519814 12.545815 41 H 11.188296 9.440407 12.115193 10.514619 11.810790 42 H 9.238865 8.418562 10.348215 9.620568 10.522995 43 H 2.934094 4.300164 4.263565 5.301776 5.288124 44 H 9.792634 8.146964 10.498720 8.976904 10.127202 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238689 3.322204 0.000000 34 H 9.841006 2.599031 1.779351 0.000000 35 H 8.278139 3.058739 4.261112 4.720136 0.000000 36 H 10.008265 2.496812 4.737943 4.537818 1.776506 37 H 9.099720 2.478565 4.893221 4.857091 1.774729 38 H 8.624275 4.034607 2.557303 3.475645 3.466686 39 H 10.472449 4.285711 4.507763 4.622777 3.501504 40 H 13.904329 4.514567 6.141127 4.681946 6.487702 41 H 12.955654 5.777863 6.575290 6.168806 5.545216 42 H 11.801540 4.751555 3.639210 2.544056 6.733990 43 H 6.629021 5.160644 4.661184 5.263397 5.932393 44 H 11.108804 6.907189 4.771607 5.186597 7.116739 45 H 4.584772 6.835423 5.986973 7.042438 6.638835 46 H 4.601056 5.573716 4.243892 5.789899 3.927035 47 H 2.673484 8.952191 7.713036 9.051012 8.152391 48 H 2.675298 8.048723 6.475251 8.136748 6.159133 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969447 4.807580 0.000000 39 H 3.114190 4.662205 2.413474 0.000000 40 H 5.007816 6.207905 6.026129 4.947820 0.000000 41 H 4.500220 6.268655 4.752599 2.497633 4.296163 42 H 6.248677 7.041149 4.525506 5.267129 4.289692 43 H 6.833331 5.630716 6.634500 8.310802 9.344184 44 H 7.180125 8.307861 3.719393 4.592596 6.800097 45 H 7.953068 6.665728 7.481912 9.286316 11.196317 46 H 5.601845 5.076275 4.192831 5.928599 9.423363 47 H 9.703379 8.498852 8.809605 10.713126 13.283097 48 H 7.904863 7.330863 6.277392 7.993190 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055495 0.000000 43 H 10.456078 7.579694 0.000000 44 H 5.570311 4.163438 9.350207 0.000000 45 H 11.633149 9.333754 2.299868 10.316040 0.000000 46 H 8.415291 7.800396 4.763205 7.314299 4.292755 47 H 13.169189 11.201617 4.722874 11.469417 2.457479 48 H 10.449427 9.982973 6.317881 8.883977 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407593367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985883965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000252 -0.000001991 -0.000001135 2 9 0.000000184 -0.000001304 -0.000000355 3 9 0.000000034 0.000000967 -0.000000214 4 8 0.000000064 0.000001151 0.000000432 5 7 -0.000000060 -0.000000637 0.000001198 6 7 0.000000004 -0.000000166 -0.000000871 7 7 0.000000071 0.000000292 0.000001953 8 7 0.000000034 -0.000000491 0.000002953 9 7 0.000000026 0.000001241 0.000000293 10 6 0.000000018 0.000000128 -0.000000221 11 6 0.000000002 -0.000000346 -0.000000988 12 6 0.000000060 -0.000000803 0.000000818 13 6 -0.000000057 0.000000567 0.000000043 14 6 -0.000000029 0.000000568 -0.000001700 15 6 -0.000000102 -0.000000648 -0.000000950 16 6 -0.000000023 -0.000000206 -0.000000431 17 6 -0.000000165 0.000000965 -0.000000102 18 6 0.000000228 -0.000000855 -0.000000619 19 6 0.000000038 -0.000000196 -0.000000274 20 6 0.000000051 0.000001470 0.000000013 21 6 -0.000000065 -0.000000612 0.000002352 22 6 0.000000014 -0.000001570 -0.000001017 23 6 -0.000000253 0.000000703 -0.000000257 24 6 -0.000000007 -0.000000378 -0.000000526 25 6 0.000000037 0.000000002 0.000002725 26 6 0.000000068 -0.000000917 -0.000000639 27 6 -0.000000002 0.000000587 -0.000000215 28 6 0.000000130 -0.000000441 -0.000000468 29 6 -0.000000084 0.000000964 0.000000032 30 6 0.000000035 0.000000467 -0.000000117 31 6 -0.000000308 0.000000747 0.000000280 32 1 0.000000004 -0.000000659 -0.000001258 33 1 0.000000045 -0.000000709 0.000000853 34 1 0.000000119 -0.000001487 0.000000479 35 1 -0.000000125 0.000001174 -0.000001472 36 1 -0.000000037 0.000000887 -0.000001722 37 1 0.000000010 0.000000398 -0.000002384 38 1 -0.000000125 0.000000880 0.000000891 39 1 -0.000000165 0.000001757 0.000000246 40 1 0.000000024 -0.000000709 -0.000000473 41 1 -0.000000163 0.000002146 0.000000120 42 1 0.000000146 -0.000001635 0.000001731 43 1 0.000000147 -0.000002268 -0.000001034 44 1 -0.000000069 0.000000776 0.000003314 45 1 0.000000124 -0.000001528 -0.000001056 46 1 -0.000000040 0.000000926 -0.000000024 47 1 0.000000038 -0.000000847 -0.000000595 48 1 -0.000000129 0.000001639 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000071 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -4.46D-11 DEPred=-4.05D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.01679618D-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= 2.96486167D-03 Quartic linear search produced a step of -0.15714. Iteration 1 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 -0.00000 0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 -0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 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-3.12982 0.00000 -0.00000 0.00000 -0.00000 -3.12982 D102 0.02598 0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 -0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 -0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.171161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752255 -1.716868 2.594891 2 9 0 -3.549006 -0.961882 1.776665 3 9 0 -6.994116 -0.947353 -1.385850 4 8 0 -0.814753 0.224928 -1.275982 5 7 0 -2.101898 2.015405 0.698682 6 7 0 1.550928 -1.060919 0.252289 7 7 0 -1.836195 2.723540 -0.423187 8 7 0 -3.642098 3.569125 0.631595 9 7 0 8.616249 1.014758 -1.665538 10 6 0 -1.510494 -0.227559 -0.142390 11 6 0 -0.881037 -1.589886 0.279212 12 6 0 -1.350825 0.812437 0.994240 13 6 0 -2.997673 -0.432032 -0.467443 14 6 0 -0.814495 -2.562923 -0.902298 15 6 0 0.484312 -1.420835 0.894329 16 6 0 -3.942817 -0.785180 0.493559 17 6 0 -3.470380 -0.263535 -1.768783 18 6 0 2.651574 -0.990972 1.079624 19 6 0 -5.287140 -0.963903 0.218993 20 6 0 -4.810646 -0.433410 -2.097493 21 6 0 -3.185547 2.525982 1.302938 22 6 0 2.407045 -1.309677 2.386693 23 6 0 -5.697947 -0.780525 -1.092134 24 6 0 3.945297 -0.575425 0.504098 25 6 0 -2.786460 3.642794 -0.416299 26 6 0 5.143788 -0.717357 1.213524 27 6 0 3.978006 -0.023382 -0.781862 28 6 0 6.346647 -0.308189 0.660823 29 6 0 5.176109 0.387204 -1.344900 30 6 0 6.366443 0.247979 -0.623222 31 6 0 7.610793 0.671978 -1.200501 32 1 0 -1.537710 -2.008210 1.047566 33 1 0 -0.294327 1.072315 1.085249 34 1 0 -1.710212 0.424354 1.946357 35 1 0 -0.148909 -2.172586 -1.672746 36 1 0 -1.807659 -2.710399 -1.333219 37 1 0 -0.435158 -3.531227 -0.567386 38 1 0 -0.997091 1.175214 -1.371441 39 1 0 -2.754339 0.001188 -2.537040 40 1 0 -5.985196 -1.234265 1.000776 41 1 0 -5.166159 -0.300255 -3.111865 42 1 0 -3.593495 2.113617 2.214411 43 1 0 3.090651 -1.315289 3.222509 44 1 0 -2.856908 4.391237 -1.192069 45 1 0 5.146229 -1.162914 2.202326 46 1 0 3.049901 0.079710 -1.331658 47 1 0 7.271343 -0.422547 1.214930 48 1 0 5.194721 0.816558 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443011 0.000000 3 F 8.743267 4.676590 0.000000 4 O 4.605404 4.266534 6.290536 0.000000 5 N 5.066721 3.481437 6.087447 2.960042 0.000000 6 N 2.560455 5.323801 8.701389 3.096040 4.796475 7 N 5.960377 4.621191 6.403618 2.830843 1.353013 8 N 7.148888 4.674385 5.975340 4.776650 2.188781 9 N 9.351761 12.796457 15.735680 9.472032 11.021321 10 C 3.851076 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123269 6.368282 2.390936 3.829436 12 C 3.658198 2.931279 6.372474 2.405504 1.448654 13 C 5.009057 2.370808 4.132866 2.418775 2.855208 14 C 3.924391 4.149425 6.405592 2.812784 5.018130 15 C 1.746808 4.154132 7.832642 3.017674 4.305172 16 C 5.227556 1.353762 3.587325 3.733146 3.357728 17 C 6.243755 3.614426 3.609843 2.744777 3.626941 18 C 2.535818 6.239704 9.955893 4.363796 5.637279 19 C 6.533463 2.333978 2.342982 4.863179 4.387727 20 C 7.389966 4.108542 2.353320 4.132245 4.599197 21 C 5.931037 3.538603 5.813677 4.191222 1.341681 22 C 1.716823 5.997303 10.136331 5.113726 5.851164 23 C 7.488390 3.588989 1.339461 4.989019 4.894468 24 C 3.983695 7.611396 11.107699 5.144640 6.581704 25 C 7.093359 5.156899 6.301893 4.038377 2.088110 26 C 4.710919 8.714448 12.415248 6.526083 7.760994 27 C 4.967477 8.005170 11.027510 4.824557 6.581329 28 C 6.084589 9.979798 13.511971 7.437814 8.762330 29 C 6.286458 9.364392 12.243247 5.993455 7.732829 30 C 6.762838 10.273235 13.435586 7.210840 8.751230 31 C 8.194579 11.665082 14.695576 8.437735 9.987394 32 H 2.779035 2.381533 6.067891 3.302794 4.077929 33 H 3.339745 3.899865 7.421089 2.562093 2.075130 34 H 3.327037 2.309028 6.395688 3.350386 2.059502 35 H 4.385488 4.992484 6.959911 2.519691 5.193949 36 H 4.792735 3.970010 5.478178 3.099239 5.152516 37 H 3.834298 4.668208 7.096916 3.841210 5.928413 38 H 5.211155 4.581486 6.361589 0.972319 2.492374 39 H 6.448614 4.490774 4.494517 2.324288 3.866865 40 H 6.940270 2.571228 2.606957 5.834925 5.072634 41 H 8.342751 5.191402 2.596015 4.751949 5.410384 42 H 5.805422 3.106814 5.821996 4.844729 2.128836 43 H 2.454235 6.804441 11.093912 6.153120 6.665267 44 H 8.042143 6.160216 6.756818 4.640643 3.128827 45 H 4.446120 8.707969 12.661337 7.039747 8.055929 46 H 4.891284 7.368322 10.096538 3.867782 5.866023 47 H 6.788083 10.848335 14.510093 8.485801 9.698853 48 H 7.106961 9.826709 12.352730 6.131588 7.994542 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967689 2.255851 0.000000 9 N 7.609551 10.663816 12.730620 0.000000 10 C 3.197275 2.982267 4.422397 10.315729 0.000000 11 C 2.488973 4.473404 5.861998 10.038161 1.558814 12 C 3.532721 2.428374 3.602884 10.317845 1.548875 13 C 4.647933 3.362830 4.199099 11.764856 1.535959 14 C 3.030563 5.405563 6.924607 10.115397 2.552607 15 C 1.295926 4.929143 6.480431 8.866422 2.545181 16 C 5.505949 4.193971 4.366859 12.869795 2.575183 17 C 5.471205 3.661121 4.525548 12.154476 2.547077 18 C 1.378694 6.016321 7.784955 6.865582 4.404422 19 C 6.838837 5.091036 4.839912 14.169361 3.864693 20 C 6.810644 4.649408 4.983344 13.511673 3.841328 21 C 6.033565 2.199838 1.321850 12.262872 3.532246 22 C 2.313114 6.493640 7.967134 7.770315 4.786895 23 C 7.377823 5.257289 5.110500 14.437730 4.329266 24 C 2.456036 6.720765 8.646508 5.390158 5.504963 25 C 6.433106 1.322148 1.354853 11.768132 4.084451 26 C 3.735058 7.952281 9.793078 4.831895 6.808663 27 C 2.834900 6.440432 8.542245 4.834451 5.529398 28 C 4.871594 8.793485 10.714917 3.509022 7.898501 29 C 4.217821 7.448519 9.580810 3.511581 6.821629 30 C 5.066451 8.570397 10.619580 2.595381 7.905914 31 C 6.468036 9.698387 11.763400 1.159612 9.226410 32 H 3.327087 4.964038 5.975629 10.936278 2.141834 33 H 2.940999 2.716484 4.200885 9.325691 2.162367 34 H 3.963702 3.304068 3.917954 10.955828 2.197212 35 H 2.798395 5.327325 7.104900 9.326694 2.824719 36 H 4.063832 5.509689 6.830672 11.074525 2.769635 37 H 3.273962 6.411381 7.882704 10.188223 3.500170 38 H 3.758881 2.000149 4.091335 9.619176 1.934405 39 H 5.238678 3.566870 4.853714 11.448891 2.708103 40 H 7.575186 5.908138 5.357141 15.012313 4.726864 41 H 7.550855 5.240323 5.595387 13.920342 4.710303 42 H 6.355524 3.227543 2.150854 12.858435 3.921034 43 H 3.355244 7.340100 8.712075 7.736560 5.803124 44 H 7.158295 2.101010 2.148986 11.969048 4.924219 45 H 4.091361 8.411427 10.104162 5.634152 7.119308 46 H 2.461066 5.629307 7.798284 5.654204 4.722921 47 H 5.835867 9.773870 11.635158 3.488798 8.888251 48 H 4.850068 7.532949 9.720986 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859429 4.490451 17 C 3.557834 3.644794 1.394750 3.618246 4.906230 18 C 3.671335 4.390760 5.883861 4.291000 2.217238 19 C 4.450755 4.387592 2.448620 4.880442 5.828767 20 C 4.735820 4.804301 2.438019 4.683219 6.161379 21 C 4.826919 2.529375 3.452448 6.031742 5.404830 22 C 3.915543 4.534742 6.174734 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202027 6.525056 24 C 4.936922 5.496845 7.012081 5.346373 3.584050 25 C 5.612068 3.472980 4.080617 6.529606 6.168957 26 C 6.158958 6.675954 8.318080 6.586650 4.723080 27 C 5.214414 5.678870 6.994709 5.425111 4.119271 28 C 7.350360 7.785759 9.413004 7.668710 5.971556 29 C 6.575381 6.946457 8.261464 6.692269 5.504190 30 C 7.531143 7.905126 9.390067 7.716535 6.299791 31 C 8.911608 9.227524 10.690919 9.029893 7.717183 32 H 1.093884 2.827334 2.628894 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175628 2.618879 34 H 2.743003 1.089171 2.866598 4.223857 3.054083 35 H 2.164646 4.179447 3.549329 1.090393 2.748813 36 H 2.171201 4.246897 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022621 1.092554 2.726864 38 H 3.222406 2.419335 2.720805 3.771883 3.750699 39 H 3.737921 3.885603 2.128408 3.606943 4.928012 40 H 5.167161 5.066204 3.424111 5.667731 6.473073 41 H 5.614697 5.714452 3.422377 5.379483 7.016631 42 H 4.981803 2.865564 3.745354 6.269509 5.555491 43 H 4.951031 5.405470 7.173813 5.815565 3.496365 44 H 6.468583 4.456012 4.879429 7.253672 7.021181 45 H 6.341026 6.897332 8.601453 6.865052 4.848799 46 H 4.564508 5.031211 6.130408 4.701214 3.713342 47 H 8.288519 8.712959 10.405919 8.628130 6.867543 48 H 7.040394 7.345930 8.495971 7.042665 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791237 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755071 1.390404 8.129556 2.423753 0.000000 21 C 3.491754 4.159088 6.818417 4.215558 4.791856 22 C 6.646790 7.273687 1.367406 8.001186 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890909 7.762443 1.475678 9.245003 9.135369 25 C 4.666042 4.190032 7.299437 5.280024 4.851719 26 C 9.115336 9.127103 2.510762 10.481133 10.494486 27 C 8.058937 7.517322 2.482092 9.366388 8.896033 28 C 10.301872 10.113308 3.780893 11.660625 11.493876 29 C 9.375992 8.681296 3.761776 10.665403 10.048635 30 C 10.420915 9.916503 4.270238 11.746658 11.294472 31 C 11.767712 11.135102 5.705981 13.078522 12.502744 32 H 2.754500 3.835482 4.311138 3.979363 4.804529 33 H 4.136649 4.474070 3.596598 5.461205 5.726621 34 H 2.925426 4.168171 4.666857 4.207785 5.167318 35 H 4.583832 3.832214 4.100544 5.607228 4.993689 36 H 3.406242 2.990234 5.353784 4.191229 3.845351 37 H 4.579307 4.618845 4.323593 5.545383 5.575176 38 H 3.999833 2.888778 4.900289 5.050725 4.202145 39 H 3.348938 1.083056 6.579402 3.865515 2.147202 40 H 2.151803 3.864852 8.640556 1.082387 3.408843 41 H 3.838072 2.163536 8.897338 3.398482 1.083084 42 H 3.389156 4.640242 7.065911 4.039957 5.153768 43 H 7.562927 8.310614 2.211318 8.906849 9.566119 44 H 5.551201 4.730312 8.029454 6.047698 5.283380 45 H 9.255989 9.530191 2.741045 10.622071 10.870142 46 H 7.278569 6.543925 2.668203 8.543998 7.914417 47 H 11.243187 11.149548 4.656573 12.609538 12.527838 48 H 9.700019 8.750834 4.629251 10.935673 10.086065 21 22 23 24 25 21 C 0.000000 22 C 6.867597 0.000000 23 C 4.793904 8.835900 0.000000 24 C 7.817020 2.539588 9.776613 0.000000 25 C 2.088616 7.704299 5.338470 7.997315 0.000000 26 C 8.938963 3.035940 11.084370 1.399933 9.195438 27 C 7.884297 3.763272 9.710488 1.399827 7.702757 28 C 9.965317 4.416115 12.180648 2.421252 10.009200 29 C 9.027884 4.946909 10.939495 2.420815 8.652379 30 C 10.006992 5.211786 12.117227 2.794780 9.764385 31 C 11.236791 6.623738 13.388206 4.230548 10.841751 32 H 4.831095 4.224016 4.836641 5.693118 5.969600 33 H 3.243407 3.829498 6.113356 4.585542 3.882362 34 H 2.647156 4.489162 5.156179 5.921524 4.135070 35 H 6.336593 4.874071 5.750370 4.904294 6.507993 36 H 6.022258 5.793402 4.349353 6.405494 6.493216 37 H 6.910321 4.662616 5.961431 5.391959 7.551027 38 H 3.710285 5.646805 5.099115 5.568625 3.194227 39 H 4.615838 7.252682 3.371002 7.380116 4.214245 40 H 4.697744 8.506243 2.160709 9.964710 6.002142 41 H 5.603653 9.413103 2.143075 9.806607 5.336354 42 H 1.080393 6.910507 4.872167 8.184711 3.148067 43 H 7.604655 1.079786 9.805181 2.944075 8.506700 44 H 3.132450 8.545008 5.901577 8.591548 1.080254 45 H 9.156164 2.749301 11.340010 2.161333 9.637405 46 H 7.197649 4.021169 8.793305 2.144979 6.899026 47 H 10.864994 5.081478 13.177752 3.404590 10.970291 48 H 9.296423 5.885198 11.079646 3.404221 8.682641 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726472 4.789518 6.796210 6.025004 6.925624 34 H 6.986979 6.324513 8.191593 7.632507 8.477394 35 H 6.201685 4.737529 7.149390 5.917417 7.029257 36 H 7.666860 6.402966 8.731525 7.639914 8.721929 37 H 6.497241 5.641541 7.608505 6.888028 7.781214 38 H 6.926346 5.151293 7.762800 6.223348 7.459305 39 H 8.772881 6.957421 9.651424 8.028835 9.322675 40 H 11.143013 10.193597 12.371238 11.519812 12.545812 41 H 11.188297 9.440409 12.115195 10.514622 11.810793 42 H 9.238848 8.418554 10.348198 9.620559 10.522981 43 H 2.934095 4.300164 4.263566 5.301777 5.288125 44 H 9.792638 8.146973 10.498725 8.976914 10.127209 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238679 3.322207 0.000000 34 H 9.840994 2.599029 1.779351 0.000000 35 H 8.278136 3.058740 4.261111 4.720135 0.000000 36 H 10.008263 2.496814 4.737941 4.537818 1.776506 37 H 9.099730 2.478563 4.893223 4.857087 1.774729 38 H 8.624276 4.034607 2.557301 3.475645 3.466693 39 H 10.472451 4.285705 4.507765 4.622782 3.501508 40 H 13.904326 4.514566 6.141126 4.681947 6.487712 41 H 12.955657 5.777856 6.575292 6.168812 5.545222 42 H 11.801526 4.751551 3.639207 2.544055 6.733996 43 H 6.629022 5.160644 4.661181 5.263384 5.932389 44 H 11.108812 6.907182 4.771608 5.186596 7.116746 45 H 4.584772 6.835425 5.986966 7.042424 6.638834 46 H 4.601056 5.573715 4.243886 5.789891 3.927030 47 H 2.673484 8.952193 7.713027 9.050997 8.152389 48 H 2.675298 8.048722 6.475243 8.136738 6.159129 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969442 4.807583 0.000000 39 H 3.114176 4.662198 2.413478 0.000000 40 H 5.007826 6.207906 6.026126 4.947820 0.000000 41 H 4.500211 6.268646 4.752601 2.497633 4.296163 42 H 6.248681 7.041147 4.525511 5.267146 4.289691 43 H 6.833333 5.630721 6.634502 8.310802 9.344178 44 H 7.180117 8.307859 3.719394 4.592602 6.800075 45 H 7.953072 6.665740 7.481914 9.286317 11.196313 46 H 5.601839 5.076279 4.192834 5.928601 9.423363 47 H 9.703381 8.498864 8.809606 10.713128 13.283093 48 H 7.904858 7.330870 6.277394 7.993193 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055515 0.000000 43 H 10.456076 7.579675 0.000000 44 H 5.570310 4.163439 9.350208 0.000000 45 H 11.633149 9.333734 2.299868 10.316041 0.000000 46 H 8.415293 7.800391 4.763205 7.314311 4.292755 47 H 13.169190 11.201598 4.722875 11.469421 2.457479 48 H 10.449430 9.982966 6.317882 8.883989 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411483487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989773948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000124 -0.000001818 -0.000001169 2 9 0.000000066 -0.000001306 -0.000000449 3 9 -0.000000062 0.000000947 -0.000000240 4 8 0.000000065 0.000000803 0.000000345 5 7 0.000000058 -0.000000594 0.000001607 6 7 0.000000014 -0.000000235 -0.000000762 7 7 -0.000000107 0.000000227 0.000002263 8 7 -0.000000088 -0.000000456 0.000002723 9 7 -0.000000123 0.000001181 0.000000363 10 6 0.000000036 0.000000107 0.000000001 11 6 0.000000006 -0.000000313 -0.000001090 12 6 0.000000036 -0.000000669 0.000000832 13 6 -0.000000029 0.000000387 -0.000000125 14 6 -0.000000052 0.000000599 -0.000001696 15 6 0.000000082 -0.000000647 -0.000000946 16 6 0.000000017 -0.000000386 -0.000000284 17 6 -0.000000081 0.000001154 0.000000045 18 6 0.000000025 -0.000000702 -0.000000783 19 6 0.000000075 -0.000000220 -0.000000313 20 6 -0.000000106 0.000001484 0.000000006 21 6 0.000000161 -0.000000988 0.000001913 22 6 0.000000158 -0.000001758 -0.000000998 23 6 -0.000000070 0.000000742 -0.000000198 24 6 0.000000024 -0.000000326 -0.000000513 25 6 0.000000029 0.000000413 0.000002787 26 6 0.000000050 -0.000000940 -0.000000716 27 6 -0.000000051 0.000000620 -0.000000147 28 6 0.000000019 -0.000000511 -0.000000371 29 6 -0.000000177 0.000000947 0.000000044 30 6 -0.000000088 0.000000448 -0.000000079 31 6 0.000000094 0.000000870 0.000000087 32 1 0.000000045 -0.000000672 -0.000001270 33 1 0.000000028 -0.000000771 0.000000851 34 1 0.000000127 -0.000001410 0.000000435 35 1 -0.000000130 0.000001205 -0.000001502 36 1 -0.000000061 0.000000866 -0.000001715 37 1 0.000000038 0.000000411 -0.000002411 38 1 -0.000000187 0.000000930 0.000000899 39 1 -0.000000103 0.000001840 0.000000221 40 1 0.000000058 -0.000000758 -0.000000498 41 1 -0.000000168 0.000002194 0.000000116 42 1 0.000000084 -0.000001608 0.000001695 43 1 0.000000198 -0.000002294 -0.000001009 44 1 -0.000000073 0.000000852 0.000003316 45 1 0.000000114 -0.000001578 -0.000001013 46 1 -0.000000047 0.000000935 -0.000000030 47 1 0.000000089 -0.000000870 -0.000000591 48 1 -0.000000118 0.000001669 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000000921 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 0.000000059 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=-1.17D-11 R= 3.88D-02 Trust test= 3.88D-02 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.25542268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83084 -0.00000 0.00000 -0.00000 -0.00000 -2.83084 D6 -0.74549 0.00000 0.00000 -0.00000 -0.00000 -0.74549 D7 1.36992 -0.00000 0.00000 -0.00000 -0.00000 1.36992 D8 3.03581 0.00000 0.00000 0.00000 0.00000 3.03581 D9 0.01143 0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00000 -0.00000 -1.03238 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0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.192797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716866 2.594899 2 9 0 -3.549014 -0.961896 1.776661 3 9 0 -6.994111 -0.947351 -1.385867 4 8 0 -0.814747 0.224926 -1.275970 5 7 0 -2.101901 2.015405 0.698685 6 7 0 1.550927 -1.060920 0.252294 7 7 0 -1.836185 2.723541 -0.423180 8 7 0 -3.642098 3.569128 0.631582 9 7 0 8.616242 1.014763 -1.665551 10 6 0 -1.510494 -0.227560 -0.142381 11 6 0 -0.881038 -1.589887 0.279224 12 6 0 -1.350832 0.812436 0.994250 13 6 0 -2.997671 -0.432034 -0.467442 14 6 0 -0.814498 -2.562927 -0.902283 15 6 0 0.484313 -1.420835 0.894337 16 6 0 -3.942819 -0.785187 0.493554 17 6 0 -3.470373 -0.263530 -1.768783 18 6 0 2.651576 -0.990972 1.079625 19 6 0 -5.287141 -0.963910 0.218982 20 6 0 -4.810638 -0.433403 -2.097499 21 6 0 -3.185556 2.525983 1.302928 22 6 0 2.407051 -1.309677 2.386696 23 6 0 -5.697942 -0.780525 -1.092145 24 6 0 3.945296 -0.575425 0.504096 25 6 0 -2.786447 3.642797 -0.416302 26 6 0 5.143791 -0.717365 1.213516 27 6 0 3.978001 -0.023374 -0.781861 28 6 0 6.346648 -0.308195 0.660812 29 6 0 5.176102 0.387212 -1.344902 30 6 0 6.366439 0.247980 -0.623230 31 6 0 7.610787 0.671981 -1.200512 32 1 0 -1.537710 -2.008208 1.047581 33 1 0 -0.294335 1.072313 1.085268 34 1 0 -1.710228 0.424354 1.946363 35 1 0 -0.148926 -2.172586 -1.672741 36 1 0 -1.807666 -2.710417 -1.333192 37 1 0 -0.435146 -3.531225 -0.567373 38 1 0 -0.997086 1.175212 -1.371431 39 1 0 -2.754329 0.001199 -2.537035 40 1 0 -5.985199 -1.234277 1.000761 41 1 0 -5.166148 -0.300241 -3.111871 42 1 0 -3.593516 2.113617 2.214396 43 1 0 3.090660 -1.315288 3.222509 44 1 0 -2.856884 4.391242 -1.192072 45 1 0 5.146235 -1.162929 2.202314 46 1 0 3.049894 0.079723 -1.331653 47 1 0 7.271346 -0.422558 1.214914 48 1 0 5.194711 0.816572 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743279 4.676590 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066726 3.481449 6.087446 2.960040 0.000000 6 N 2.560455 5.323804 8.701387 3.096030 4.796476 7 N 5.960375 4.621205 6.403625 2.830841 1.353013 8 N 7.148898 4.674403 5.975339 4.776647 2.188782 9 N 9.351761 12.796462 15.735668 9.472021 11.021320 10 C 3.851077 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123265 6.368284 2.390935 3.829436 12 C 3.658203 2.931283 6.372472 2.405505 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855208 14 C 3.924390 4.149412 6.405588 2.812787 5.018130 15 C 1.746808 4.154135 7.832646 3.017667 4.305174 16 C 5.227567 1.353762 3.587325 3.733146 3.357734 17 C 6.243760 3.614426 3.609843 2.744777 3.626935 18 C 2.535818 6.239712 9.955894 4.363786 5.637283 19 C 6.533475 2.333978 2.342982 4.863180 4.387731 20 C 7.389974 4.108542 2.353320 4.132245 4.599191 21 C 5.931050 3.538619 5.813670 4.191219 1.341681 22 C 1.716823 5.997316 10.136338 5.113718 5.851171 23 C 7.488401 3.588989 1.339461 4.989020 4.894467 24 C 3.983694 7.611403 11.107696 5.144629 6.581706 25 C 7.093361 5.156917 6.301900 4.038375 2.088110 26 C 4.710919 8.714458 12.415246 6.526073 7.761001 27 C 4.967476 8.005174 11.027501 4.824544 6.581325 28 C 6.084588 9.979808 13.511967 7.437803 8.762336 29 C 6.286457 9.364395 12.243235 5.993443 7.732825 30 C 6.762838 10.273241 13.435577 7.210828 8.751230 31 C 8.194578 11.665088 14.695565 8.437724 9.987394 32 H 2.779035 2.381527 6.067899 3.302794 4.077928 33 H 3.339741 3.899867 7.421088 2.562096 2.075130 34 H 3.327052 2.309030 6.395682 3.350386 2.059503 35 H 4.385495 4.992468 6.959889 2.519684 5.193942 36 H 4.792731 3.969988 5.478174 3.099258 5.152522 37 H 3.834292 4.668203 7.096926 3.841208 5.928413 38 H 5.211151 4.581489 6.361587 0.972319 2.492372 39 H 6.448618 4.490774 4.494517 2.324289 3.866855 40 H 6.940284 2.571228 2.606957 5.834925 5.072641 41 H 8.342758 5.191402 2.596015 4.751949 5.410375 42 H 5.805442 3.106826 5.821980 4.844725 2.128836 43 H 2.454235 6.804456 11.093922 6.153111 6.665275 44 H 8.042142 6.160235 6.756831 4.640641 3.128827 45 H 4.446119 8.707981 12.661339 7.039737 8.055940 46 H 4.891284 7.368322 10.096527 3.867769 5.866014 47 H 6.788082 10.848347 14.510090 8.485790 9.698861 48 H 7.106960 9.826710 12.352715 6.131576 7.994534 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967690 2.255851 0.000000 9 N 7.609551 10.663800 12.730613 0.000000 10 C 3.197273 2.982268 4.422397 10.315726 0.000000 11 C 2.488972 4.473404 5.862000 10.038161 1.558814 12 C 3.532728 2.428374 3.602885 10.317851 1.548875 13 C 4.647931 3.362836 4.199100 11.764849 1.535959 14 C 3.030563 5.405565 6.924606 10.115399 2.552607 15 C 1.295926 4.929139 6.480434 8.866422 2.545180 16 C 5.505949 4.193982 4.366869 12.869793 2.575183 17 C 5.471200 3.661122 4.525539 12.154462 2.547077 18 C 1.378694 6.016313 7.784958 6.865582 4.404421 19 C 6.838837 5.091048 4.839922 14.169357 3.864693 20 C 6.810639 4.649410 4.983334 13.511657 3.841329 21 C 6.033570 2.199837 1.321850 12.262875 3.532244 22 C 2.313115 6.493636 7.967143 7.770314 4.786895 23 C 7.377821 5.257296 5.110500 14.437719 4.329266 24 C 2.456036 6.720755 8.646509 5.390158 5.504961 25 C 6.433100 1.322148 1.354853 11.768114 4.084453 26 C 3.735057 7.952275 9.793085 4.831895 6.808662 27 C 2.834901 6.440415 8.542236 4.834451 5.529395 28 C 4.871593 8.793476 10.714921 3.509023 7.898500 29 C 4.217821 7.448501 9.580800 3.511581 6.821625 30 C 5.066451 8.570383 10.619576 2.595381 7.905912 31 C 6.468037 9.698372 11.763394 1.159612 9.226408 32 H 3.327087 4.964038 5.975632 10.936278 2.141835 33 H 2.941006 2.716482 4.200885 9.325701 2.162368 34 H 3.963716 3.304068 3.917955 10.955843 2.197212 35 H 2.798403 5.327317 7.104887 9.326704 2.824711 36 H 4.063835 5.509704 6.830678 11.074533 2.769642 37 H 3.273950 6.411381 7.882706 10.188210 3.500171 38 H 3.758874 2.000147 4.091330 9.619165 1.934405 39 H 5.238672 3.566864 4.853698 11.448873 2.708104 40 H 7.575187 5.908152 5.357156 15.012312 4.726863 41 H 7.550850 5.240321 5.595372 13.920321 4.710303 42 H 6.355534 3.227542 2.150854 12.858447 3.921031 43 H 3.355244 7.340095 8.712086 7.736558 5.803125 44 H 7.158286 2.101011 2.148986 11.969019 4.924221 45 H 4.091360 8.411424 10.104175 5.634152 7.119308 46 H 2.461068 5.629286 7.798268 5.654204 4.722916 47 H 5.835866 9.773864 11.635166 3.488799 8.888250 48 H 4.850069 7.532928 9.720970 3.493037 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892272 3.867348 2.493818 0.000000 16 C 3.173009 3.085691 1.393390 3.859419 4.490453 17 C 3.557838 3.644791 1.394750 3.618249 4.906231 18 C 3.671335 4.390767 5.883861 4.290999 2.217238 19 C 4.450755 4.387592 2.448620 4.880433 5.828770 20 C 4.735824 4.804298 2.438019 4.683220 6.161380 21 C 4.826920 2.529375 3.452445 6.031740 5.404836 22 C 3.915544 4.534750 6.174737 4.771414 2.436475 23 C 5.073292 5.078182 2.793414 5.202023 6.525058 24 C 4.936922 5.496852 7.012078 5.346373 3.584050 25 C 5.612069 3.472980 4.080622 6.529608 6.168955 26 C 6.158957 6.675964 8.318079 6.586646 4.723080 27 C 5.214415 5.678874 6.994702 5.425115 4.119271 28 C 7.350359 7.785769 9.413001 7.668708 5.971555 29 C 6.575382 6.946461 8.261457 6.692273 5.504190 30 C 7.531142 7.905133 9.390062 7.716536 6.299791 31 C 8.911608 9.227531 10.690914 9.029895 7.717183 32 H 1.093884 2.827330 2.628898 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175631 2.618879 34 H 2.743005 1.089171 2.866595 4.223858 3.054094 35 H 2.164646 4.179446 3.549312 1.090393 2.748820 36 H 2.171201 4.246901 2.712317 1.092620 3.446458 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222406 2.419336 2.720804 3.771886 3.750694 39 H 3.737926 3.885599 2.128408 3.606952 4.928012 40 H 5.167160 5.066205 3.424111 5.667720 6.473076 41 H 5.614702 5.714447 3.422377 5.379488 7.016633 42 H 4.981803 2.865564 3.745347 6.269505 5.555501 43 H 4.951032 5.405479 7.173817 5.815563 3.496365 44 H 6.468584 4.456012 4.879436 7.253674 7.021177 45 H 6.341024 6.897345 8.601454 6.865046 4.848797 46 H 4.564510 5.031211 6.130400 4.701221 3.713343 47 H 8.288518 8.712971 10.405918 8.628126 6.867543 48 H 7.040395 7.345932 8.495963 7.042671 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491759 4.159076 6.818426 4.215561 4.791843 22 C 6.646798 7.273688 1.367406 8.001195 8.542300 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890911 7.762435 1.475678 9.245004 9.135362 25 C 4.666056 4.190030 7.299431 5.280039 4.851719 26 C 9.115340 9.127096 2.510762 10.481136 10.494480 27 C 8.058935 7.517310 2.482092 9.366383 8.896021 28 C 10.301875 10.113299 3.780892 11.660626 11.493867 29 C 9.375989 8.681282 3.761776 10.665398 10.048621 30 C 10.420914 9.916492 4.270238 11.746656 11.294459 31 C 11.767711 11.135090 5.705981 13.078519 12.502730 32 H 2.754501 3.835491 4.311138 3.979367 4.804539 33 H 4.136649 4.474069 3.596604 5.461205 5.726620 34 H 2.925425 4.168166 4.666874 4.207782 5.167312 35 H 4.583812 3.832196 4.100554 5.607206 4.993669 36 H 3.406228 2.990249 5.353785 4.191214 3.845361 37 H 4.579308 4.618855 4.323580 5.545387 5.575188 38 H 3.999834 2.888773 4.900282 5.050725 4.202141 39 H 3.348938 1.083056 6.579395 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398482 1.083084 42 H 3.389155 4.640226 7.065928 4.039952 5.153749 43 H 7.562938 8.310616 2.211318 8.906861 9.566123 44 H 5.551217 4.730313 8.029443 6.047716 5.283384 45 H 9.255995 9.530186 2.741044 10.622077 10.870139 46 H 7.278564 6.543912 2.668203 8.543991 7.914403 47 H 11.243191 11.149540 4.656573 12.609541 12.527830 48 H 9.700014 8.750818 4.629251 10.935664 10.086048 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793898 8.835907 0.000000 24 C 7.817027 2.539588 9.776610 0.000000 25 C 2.088616 7.704299 5.338478 7.997305 0.000000 26 C 8.938977 3.035940 11.084369 1.399933 9.195433 27 C 7.884295 3.763271 9.710480 1.399827 7.702739 28 C 9.965329 4.416114 12.180645 2.421252 10.009192 29 C 9.027883 4.946908 10.939485 2.420815 8.652359 30 C 10.006997 5.211785 12.117220 2.794780 9.764370 31 C 11.236795 6.623737 13.388196 4.230548 10.841735 32 H 4.831096 4.224016 4.836649 5.693118 5.969602 33 H 3.243407 3.829501 6.113355 4.585550 3.882360 34 H 2.647157 4.489181 5.156174 5.921541 4.135070 35 H 6.336582 4.874080 5.750348 4.904304 6.507982 36 H 6.022258 5.793399 4.349349 6.405497 6.493229 37 H 6.910322 4.662604 5.961440 5.391945 7.551029 38 H 3.710280 5.646799 5.099113 5.568615 3.194223 39 H 4.615822 7.252680 3.371002 7.380105 4.214235 40 H 4.697751 8.506255 2.160709 9.964713 6.002161 41 H 5.603636 9.413105 2.143075 9.806597 5.336348 42 H 1.080393 6.910531 4.872153 8.184727 3.148067 43 H 7.604672 1.079786 9.805190 2.944074 8.506699 44 H 3.132450 8.545002 5.901590 8.591532 1.080254 45 H 9.156183 2.749301 11.340012 2.161333 9.637405 46 H 7.197641 4.021168 8.793295 2.144979 6.899003 47 H 10.865010 5.081478 13.177750 3.404590 10.970286 48 H 9.296416 5.885197 11.079633 3.404221 8.682616 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387942 33 H 5.726483 4.789525 6.796221 6.025012 6.925634 34 H 6.987000 6.324525 8.191613 7.632519 8.477410 35 H 6.201693 4.737542 7.149398 5.917429 7.029267 36 H 7.666859 6.402976 8.731526 7.639925 8.721935 37 H 6.497223 5.641532 7.608488 6.888019 7.781200 38 H 6.926339 5.151280 7.762792 6.223335 7.459294 39 H 8.772871 6.957406 9.651411 8.028818 9.322659 40 H 11.143020 10.193595 12.371243 11.519809 12.545813 41 H 11.188288 9.440395 12.115183 10.514604 11.810777 42 H 9.238872 8.418560 10.348220 9.620565 10.522995 43 H 2.934095 4.300163 4.263565 5.301775 5.288123 44 H 9.792626 8.146948 10.498709 8.976886 10.127186 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238690 3.322199 0.000000 34 H 9.841010 2.599025 1.779351 0.000000 35 H 8.278147 3.058740 4.261117 4.720135 0.000000 36 H 10.008270 2.496809 4.737949 4.537816 1.776506 37 H 9.099717 2.478569 4.893221 4.857089 1.774729 38 H 8.624265 4.034607 2.557306 3.475646 3.466686 39 H 10.472434 4.285715 4.507764 4.622777 3.501495 40 H 13.904326 4.514568 6.141126 4.681944 6.487690 41 H 12.955639 5.777868 6.575290 6.168805 5.545204 42 H 11.801539 4.751551 3.639209 2.544056 6.733985 43 H 6.629020 5.160645 4.661183 5.263405 5.932398 44 H 11.108786 6.907186 4.771606 5.186597 7.116734 45 H 4.584772 6.835424 5.986977 7.042447 6.638839 46 H 4.601056 5.573716 4.243890 5.789898 3.927045 47 H 2.673484 8.952192 7.713039 9.051019 8.152397 48 H 2.675298 8.048723 6.475251 8.136748 6.159142 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807581 0.000000 39 H 3.114205 4.662210 2.413471 0.000000 40 H 5.007805 6.207907 6.026127 4.947820 0.000000 41 H 4.500228 6.268661 4.752596 2.497633 4.296163 42 H 6.248675 7.041149 4.525506 5.267128 4.289691 43 H 6.833330 5.630710 6.634496 8.310799 9.344193 44 H 7.180134 8.307861 3.719391 4.592594 6.800098 45 H 7.953066 6.665718 7.481908 9.286309 11.196323 46 H 5.601854 5.076276 4.192819 5.928585 9.423357 47 H 9.703380 8.498845 8.809598 10.713116 13.283100 48 H 7.904872 7.330863 6.277380 7.993173 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055493 0.000000 43 H 10.456078 7.579702 0.000000 44 H 5.570308 4.163439 9.350202 0.000000 45 H 11.633143 9.333763 2.299869 10.316035 0.000000 46 H 8.415277 7.800390 4.763204 7.314281 4.292755 47 H 13.169179 11.201624 4.722874 11.469407 2.457479 48 H 10.449409 9.982966 6.317880 8.883955 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409923475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988214025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000074 -0.000001902 -0.000001229 2 9 0.000000083 -0.000001262 -0.000000467 3 9 -0.000000059 0.000000924 -0.000000236 4 8 -0.000000095 0.000000944 0.000000246 5 7 -0.000000026 -0.000000553 0.000001710 6 7 0.000000039 -0.000000153 -0.000000691 7 7 0.000000020 0.000000304 0.000001871 8 7 0.000000181 -0.000000510 0.000002777 9 7 -0.000000021 0.000001137 0.000000361 10 6 0.000000107 -0.000000067 -0.000000035 11 6 0.000000019 -0.000000190 -0.000000998 12 6 0.000000087 -0.000000787 0.000000716 13 6 0.000000010 0.000000379 -0.000000130 14 6 -0.000000066 0.000000574 -0.000001718 15 6 0.000000147 -0.000000618 -0.000000935 16 6 -0.000000042 -0.000000391 -0.000000100 17 6 -0.000000095 0.000001227 0.000000037 18 6 -0.000000059 -0.000000830 -0.000000895 19 6 -0.000000007 -0.000000128 -0.000000385 20 6 -0.000000173 0.000001402 0.000000022 21 6 0.000000049 -0.000000824 0.000002078 22 6 0.000000146 -0.000001640 -0.000000881 23 6 0.000000010 0.000000778 -0.000000209 24 6 0.000000042 -0.000000373 -0.000000542 25 6 -0.000000247 0.000000256 0.000002842 26 6 0.000000147 -0.000000759 -0.000000674 27 6 -0.000000026 0.000000495 -0.000000220 28 6 0.000000021 -0.000000435 -0.000000555 29 6 0.000000072 0.000000930 0.000000160 30 6 0.000000049 0.000000447 -0.000000122 31 6 -0.000000326 0.000000866 0.000000220 32 1 0.000000042 -0.000000762 -0.000001301 33 1 0.000000054 -0.000000748 0.000000829 34 1 0.000000100 -0.000001411 0.000000460 35 1 -0.000000071 0.000001164 -0.000001433 36 1 -0.000000083 0.000000932 -0.000001758 37 1 -0.000000030 0.000000387 -0.000002411 38 1 -0.000000048 0.000000981 0.000000967 39 1 -0.000000118 0.000001709 0.000000175 40 1 0.000000066 -0.000000725 -0.000000505 41 1 -0.000000142 0.000002142 0.000000118 42 1 0.000000127 -0.000001556 0.000001777 43 1 0.000000164 -0.000002280 -0.000001001 44 1 -0.000000065 0.000000774 0.000003317 45 1 0.000000115 -0.000001550 -0.000001008 46 1 -0.000000079 0.000000921 -0.000000027 47 1 0.000000038 -0.000000842 -0.000000600 48 1 -0.000000129 0.000001620 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000071 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.68D-11 DEPred=-1.19D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.55454752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.837626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716863 2.594891 2 9 0 -3.549010 -0.961867 1.776663 3 9 0 -6.994110 -0.947362 -1.385862 4 8 0 -0.814751 0.224937 -1.275980 5 7 0 -2.101907 2.015407 0.698689 6 7 0 1.550930 -1.060914 0.252289 7 7 0 -1.836218 2.723541 -0.423184 8 7 0 -3.642114 3.569120 0.631613 9 7 0 8.616259 1.014737 -1.665540 10 6 0 -1.510493 -0.227552 -0.142389 11 6 0 -0.881036 -1.589879 0.279213 12 6 0 -1.350826 0.812442 0.994243 13 6 0 -2.997671 -0.432028 -0.467446 14 6 0 -0.814495 -2.562918 -0.902296 15 6 0 0.484314 -1.420829 0.894329 16 6 0 -3.942818 -0.785172 0.493555 17 6 0 -3.470373 -0.263540 -1.768789 18 6 0 2.651576 -0.990968 1.079623 19 6 0 -5.287139 -0.963899 0.218986 20 6 0 -4.810638 -0.433419 -2.097502 21 6 0 -3.185552 2.525981 1.302954 22 6 0 2.407048 -1.309673 2.386693 23 6 0 -5.697942 -0.780529 -1.092143 24 6 0 3.945300 -0.575425 0.504096 25 6 0 -2.786486 3.642790 -0.416289 26 6 0 5.143791 -0.717360 1.213524 27 6 0 3.978011 -0.023384 -0.781865 28 6 0 6.346651 -0.308196 0.660821 29 6 0 5.176115 0.387198 -1.344903 30 6 0 6.366449 0.247970 -0.623224 31 6 0 7.610800 0.671964 -1.200504 32 1 0 -1.537709 -2.008201 1.047568 33 1 0 -0.294329 1.072326 1.085248 34 1 0 -1.710207 0.424357 1.946360 35 1 0 -0.148921 -2.172577 -1.672751 36 1 0 -1.807663 -2.710404 -1.333207 37 1 0 -0.435147 -3.531218 -0.567385 38 1 0 -0.997099 1.175221 -1.371442 39 1 0 -2.754330 0.001179 -2.537045 40 1 0 -5.985197 -1.234257 1.000769 41 1 0 -5.166148 -0.300271 -3.111876 42 1 0 -3.593491 2.113615 2.214432 43 1 0 3.090654 -1.315286 3.222508 44 1 0 -2.856945 4.391231 -1.192060 45 1 0 5.146230 -1.162915 2.202325 46 1 0 3.049907 0.079710 -1.331661 47 1 0 7.271346 -0.422556 1.214929 48 1 0 5.194729 0.816550 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443019 0.000000 3 F 8.743268 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066722 3.481421 6.087446 2.960046 0.000000 6 N 2.560455 5.323806 8.701387 3.096039 4.796482 7 N 5.960383 4.621171 6.403603 2.830844 1.353013 8 N 7.148886 4.674361 5.975341 4.776658 2.188781 9 N 9.351761 12.796465 15.735682 9.472037 11.021343 10 C 3.851076 2.894396 5.668722 1.404932 2.467397 11 C 2.836571 3.123275 6.368279 2.390937 3.829435 12 C 3.658199 2.931274 6.372477 2.405504 1.448654 13 C 5.009059 2.370808 4.132866 2.418775 2.855206 14 C 3.924390 4.149429 6.405583 2.812788 5.018131 15 C 1.746808 4.154138 7.832641 3.017674 4.305174 16 C 5.227561 1.353762 3.587325 3.733146 3.357718 17 C 6.243753 3.614426 3.609843 2.744777 3.626947 18 C 2.535818 6.239711 9.955892 4.363796 5.637287 19 C 6.533467 2.333978 2.342982 4.863179 4.387719 20 C 7.389965 4.108542 2.353320 4.132245 4.599202 21 C 5.931034 3.538585 5.813687 4.191229 1.341681 22 C 1.716823 5.997311 10.136331 5.113725 5.851170 23 C 7.488392 3.588989 1.339461 4.989019 4.894467 24 C 3.983694 7.611403 11.107699 5.144641 6.581716 25 C 7.093363 5.156874 6.301878 4.038382 2.088110 26 C 4.710918 8.714454 12.415247 6.526084 7.761006 27 C 4.967478 8.005177 11.027510 4.824560 6.581345 28 C 6.084588 9.979805 13.511971 7.437816 8.762345 29 C 6.286458 9.364399 12.243247 5.993459 7.732848 30 C 6.762838 10.273242 13.435586 7.210843 8.751248 31 C 8.194578 11.665089 14.695576 8.437739 9.987414 32 H 2.779034 2.381539 6.067889 3.302794 4.077923 33 H 3.339752 3.899865 7.421091 2.562090 2.075130 34 H 3.327033 2.309028 6.395697 3.350386 2.059503 35 H 4.385494 4.992483 6.959891 2.519689 5.193948 36 H 4.792731 3.970009 5.478168 3.099254 5.152521 37 H 3.834293 4.668219 7.096916 3.841211 5.928413 38 H 5.211160 4.581480 6.361581 0.972319 2.492379 39 H 6.448611 4.490774 4.494517 2.324289 3.866878 40 H 6.940276 2.571228 2.606956 5.834925 5.072624 41 H 8.342748 5.191403 2.596015 4.751949 5.410393 42 H 5.805414 3.106801 5.822019 4.844737 2.128836 43 H 2.454235 6.804449 11.093914 6.153119 6.665273 44 H 8.042148 6.160189 6.756794 4.640648 3.128827 45 H 4.446118 8.707975 12.661336 7.039747 8.055939 46 H 4.891286 7.368329 10.096538 3.867786 5.866040 47 H 6.788081 10.848342 14.510092 8.485802 9.698868 48 H 7.106962 9.826716 12.352731 6.131593 7.994563 6 7 8 9 10 6 N 0.000000 7 N 5.123586 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609552 10.663852 12.730652 0.000000 10 C 3.197276 2.982263 4.422399 10.315735 0.000000 11 C 2.488973 4.473403 5.861998 10.038162 1.558814 12 C 3.532725 2.428374 3.602884 10.317856 1.548875 13 C 4.647933 3.362818 4.199098 11.764860 1.535959 14 C 3.030564 5.405564 6.924609 10.115399 2.552608 15 C 1.295926 4.929149 6.480434 8.866422 2.545181 16 C 5.505952 4.193952 4.366846 12.869801 2.575183 17 C 5.471201 3.661116 4.525562 12.154478 2.547077 18 C 1.378694 6.016337 7.784964 6.865582 4.404423 19 C 6.838838 5.091016 4.839900 14.169366 3.864693 20 C 6.810640 4.649399 4.983357 13.511674 3.841329 21 C 6.033570 2.199838 1.321850 12.262894 3.532249 22 C 2.313115 6.493653 7.967138 7.770314 4.786895 23 C 7.377821 5.257274 5.110501 14.437732 4.329266 24 C 2.456037 6.720787 8.646524 5.390157 5.504965 25 C 6.433118 1.322148 1.354853 11.768173 4.084450 26 C 3.735058 7.952304 9.793093 4.831894 6.808664 27 C 2.834901 6.440459 8.542266 4.834452 5.529402 28 C 4.871594 8.793512 10.714937 3.509021 7.898504 29 C 4.217821 7.448549 9.580836 3.511582 6.821634 30 C 5.066451 8.570427 10.619604 2.595380 7.905918 31 C 6.468037 9.698420 11.763428 1.159612 9.226415 32 H 3.327088 4.964031 5.975622 10.936278 2.141833 33 H 2.941006 2.716486 4.200884 9.325703 2.162367 34 H 3.963700 3.304068 3.917954 10.955833 2.197213 35 H 2.798404 5.327322 7.104899 9.326704 2.824714 36 H 4.063836 5.509693 6.830678 11.074532 2.769641 37 H 3.273953 6.411381 7.882705 10.188209 3.500171 38 H 3.758889 2.000152 4.091343 9.619195 1.934404 39 H 5.238672 3.566874 4.853737 11.448892 2.708103 40 H 7.575188 5.908116 5.357121 15.012318 4.726864 41 H 7.550849 5.240319 5.595407 13.920341 4.710303 42 H 6.355525 3.227543 2.150854 12.858449 3.921039 43 H 3.355244 7.340114 8.712080 7.736558 5.803125 44 H 7.158309 2.101010 2.148986 11.969098 4.924216 45 H 4.091361 8.411447 10.104172 5.634150 7.119309 46 H 2.461067 5.629333 7.798306 5.654205 4.722926 47 H 5.835867 9.773898 11.635178 3.488796 8.888253 48 H 4.850069 7.532981 9.721016 3.493038 7.133061 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892269 3.867347 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859428 4.490453 17 C 3.557830 3.644799 1.394750 3.618237 4.906227 18 C 3.671335 4.390764 5.883862 4.291000 2.217237 19 C 4.450755 4.387593 2.448620 4.880438 5.828768 20 C 4.735816 4.804306 2.438019 4.683209 6.161375 21 C 4.826919 2.529375 3.452453 6.031744 5.404831 22 C 3.915543 4.534745 6.174735 4.771416 2.436475 23 C 5.073288 5.078187 2.793414 5.202019 6.525055 24 C 4.936923 5.496851 7.012083 5.346374 3.584050 25 C 5.612067 3.472980 4.080608 6.529607 6.168962 26 C 6.158958 6.675959 8.318081 6.586650 4.723080 27 C 5.214416 5.678879 6.994711 5.425113 4.119272 28 C 7.350360 7.785766 9.413006 7.668711 5.971556 29 C 6.575383 6.946466 8.261467 6.692271 5.504191 30 C 7.531143 7.905135 9.390070 7.716536 6.299792 31 C 8.911609 9.227534 10.690923 9.029894 7.717183 32 H 1.093884 2.827331 2.628893 2.152375 2.111176 33 H 2.842755 1.091791 3.461502 4.175632 2.618885 34 H 2.743000 1.089171 2.866604 4.223855 3.054079 35 H 2.164646 4.179446 3.549317 1.090393 2.748820 36 H 2.171201 4.246901 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726859 38 H 3.222408 2.419337 2.720799 3.771886 3.750703 39 H 3.737915 3.885610 2.128408 3.606932 4.928006 40 H 5.167163 5.066203 3.424111 5.667729 6.473076 41 H 5.614692 5.714458 3.422377 5.379470 7.016627 42 H 4.981802 2.865564 3.745366 6.269511 5.555488 43 H 4.951031 5.405473 7.173814 5.815564 3.496365 44 H 6.468582 4.456012 4.879416 7.253672 7.021187 45 H 6.341025 6.897336 8.601454 6.865051 4.848798 46 H 4.564511 5.031220 6.130411 4.701217 3.713343 47 H 8.288519 8.712966 10.405921 8.628130 6.867543 48 H 7.040396 7.345941 8.495975 7.042668 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623584 6.791235 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491749 4.159105 6.818422 4.215556 4.791874 22 C 6.646794 7.273685 1.367406 8.001189 8.542296 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762441 1.475678 9.245006 9.135367 25 C 4.666022 4.190033 7.299452 5.280002 4.851716 26 C 9.115340 9.127101 2.510762 10.481135 10.494483 27 C 8.058942 7.517321 2.482092 9.366391 8.896032 28 C 10.301876 10.113306 3.780893 11.660628 11.493874 29 C 9.375996 8.681296 3.761776 10.665406 10.048635 30 C 10.420919 9.916503 4.270238 11.746662 11.294471 31 C 11.767717 11.135103 5.705981 13.078525 12.502744 32 H 2.754502 3.835479 4.311137 3.979364 4.804526 33 H 4.136649 4.474072 3.596606 5.461206 5.726623 34 H 2.925432 4.168179 4.666855 4.207792 5.167327 35 H 4.583823 3.832192 4.100554 5.607215 4.993666 36 H 3.406240 2.990231 5.353786 4.191222 3.845344 37 H 4.579314 4.618840 4.323583 5.545389 5.575171 38 H 3.999826 2.888772 4.900298 5.050717 4.202139 39 H 3.348938 1.083057 6.579397 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398483 1.083084 42 H 3.389161 4.640266 7.065911 4.039968 5.153795 43 H 7.562932 8.310613 2.211319 8.906854 9.566119 44 H 5.551177 4.730307 8.029472 6.047670 5.283370 45 H 9.255992 9.530188 2.741045 10.622073 10.870139 46 H 7.278573 6.543925 2.668203 8.544001 7.914416 47 H 11.243191 11.149547 4.656573 12.609540 12.527836 48 H 9.700024 8.750835 4.629251 10.935677 10.086065 21 22 23 24 25 21 C 0.000000 22 C 6.867598 0.000000 23 C 4.793913 8.835901 0.000000 24 C 7.817029 2.539588 9.776613 0.000000 25 C 2.088616 7.704311 5.338456 7.997337 0.000000 26 C 8.938972 3.035939 11.084370 1.399933 9.195461 27 C 7.884311 3.763273 9.710489 1.399827 7.702785 28 C 9.965329 4.416114 12.180649 2.421252 10.009229 29 C 9.027902 4.946909 10.939496 2.420815 8.652412 30 C 10.007009 5.211786 12.117228 2.794780 9.764418 31 C 11.236810 6.623737 13.388207 4.230547 10.841788 32 H 4.831088 4.224015 4.836639 5.693118 5.969592 33 H 3.243405 3.829507 6.113357 4.585551 3.882363 34 H 2.647156 4.489158 5.156188 5.921524 4.135070 35 H 6.336592 4.874080 5.750351 4.904304 6.507991 36 H 6.022263 5.793400 4.349345 6.405498 6.493221 37 H 6.910322 4.662608 5.961431 5.391948 7.551028 38 H 3.710293 5.646812 5.099107 5.568636 3.194233 39 H 4.615861 7.252679 3.371002 7.380112 4.214258 40 H 4.697735 8.506248 2.160709 9.964714 6.002116 41 H 5.603677 9.413100 2.143075 9.806603 5.336358 42 H 1.080393 6.910502 4.872189 8.184714 3.148067 43 H 7.604655 1.079786 9.805183 2.944075 8.506712 44 H 3.132449 8.545022 5.901555 8.591575 1.080254 45 H 9.156169 2.749300 11.340009 2.161333 9.637424 46 H 7.197665 4.021170 8.793306 2.144979 6.899053 47 H 10.865005 5.081477 13.177752 3.404590 10.970320 48 H 9.296444 5.885198 11.079648 3.404221 8.682678 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722355 2.454244 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726481 4.789528 6.796220 6.025014 6.925634 34 H 6.986978 6.324516 8.191594 7.632511 8.477397 35 H 6.201696 4.737539 7.149401 5.917426 7.029267 36 H 7.666862 6.402974 8.731528 7.639923 8.721935 37 H 6.497229 5.641530 7.608492 6.888017 7.781201 38 H 6.926358 5.151308 7.762814 6.223364 7.459320 39 H 8.772878 6.957419 9.651421 8.028834 9.322673 40 H 11.143017 10.193601 12.371242 11.519817 12.545817 41 H 11.188293 9.440406 12.115191 10.514619 11.810790 42 H 9.238849 8.418562 10.348202 9.620570 10.522990 43 H 2.934094 4.300164 4.263565 5.301777 5.288124 44 H 9.792666 8.147006 10.498760 8.976954 10.127250 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238690 3.322207 0.000000 34 H 9.840998 2.599023 1.779351 0.000000 35 H 8.278146 3.058740 4.261115 4.720132 0.000000 36 H 10.008270 2.496809 4.737948 4.537817 1.776506 37 H 9.099716 2.478568 4.893224 4.857084 1.774729 38 H 8.624292 4.034606 2.557302 3.475648 3.466691 39 H 10.472450 4.285700 4.507767 4.622790 3.501482 40 H 13.904331 4.514569 6.141127 4.681953 6.487702 41 H 12.955655 5.777852 6.575294 6.168822 5.545195 42 H 11.801537 4.751545 3.639204 2.544054 6.733995 43 H 6.629020 5.160644 4.661190 5.263381 5.932399 44 H 11.108857 6.907174 4.771610 5.186596 7.116744 45 H 4.584771 6.835424 5.986974 7.042421 6.638844 46 H 4.601056 5.573717 4.243896 5.789896 3.927039 47 H 2.673484 8.952192 7.713037 9.050998 8.152400 48 H 2.675298 8.048724 6.475254 8.136744 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969453 4.807584 0.000000 39 H 3.114175 4.662188 2.413476 0.000000 40 H 5.007819 6.207914 6.026117 4.947820 0.000000 41 H 4.500203 6.268638 4.752595 2.497633 4.296163 42 H 6.248687 7.041149 4.525519 5.267172 4.289695 43 H 6.833331 5.630713 6.634510 8.310799 9.344184 44 H 7.180121 8.307859 3.719399 4.592610 6.800042 45 H 7.953071 6.665728 7.481924 9.286312 11.196317 46 H 5.601850 5.076270 4.192849 5.928599 9.423367 47 H 9.703384 8.498851 8.809619 10.713125 13.283097 48 H 7.904868 7.330858 6.277411 7.993192 11.847306 41 42 43 44 45 41 H 0.000000 42 H 6.055547 0.000000 43 H 10.456073 7.579669 0.000000 44 H 5.570306 4.163438 9.350224 0.000000 45 H 11.633144 9.333730 2.299866 10.316066 0.000000 46 H 8.415291 7.800402 4.763206 7.314342 4.292756 47 H 13.169186 11.201601 4.722873 11.469456 2.457479 48 H 10.449428 9.982981 6.317882 8.884033 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833010 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408369003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986659399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1617 1426. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2636 203. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000137 -0.000001741 -0.000001169 2 9 0.000000086 -0.000001334 -0.000000459 3 9 -0.000000151 0.000000994 -0.000000262 4 8 0.000000042 0.000000782 0.000000335 5 7 -0.000000054 -0.000000481 0.000001564 6 7 0.000000043 -0.000000242 -0.000000749 7 7 -0.000000088 0.000000233 0.000002385 8 7 -0.000000170 -0.000000406 0.000002706 9 7 -0.000000281 0.000001285 0.000000346 10 6 -0.000000130 0.000000148 0.000000039 11 6 0.000000011 -0.000000200 -0.000001035 12 6 0.000000046 -0.000000607 0.000000641 13 6 -0.000000109 0.000000236 -0.000000110 14 6 -0.000000033 0.000000672 -0.000001677 15 6 -0.000000022 -0.000000684 -0.000001012 16 6 0.000000155 -0.000000335 -0.000000390 17 6 -0.000000003 0.000001233 0.000000185 18 6 0.000000116 -0.000000667 -0.000000706 19 6 0.000000015 -0.000000249 -0.000000347 20 6 -0.000000105 0.000001517 0.000000001 21 6 0.000000221 -0.000001279 0.000001846 22 6 0.000000171 -0.000001811 -0.000001064 23 6 -0.000000011 0.000000680 -0.000000131 24 6 0.000000020 -0.000000352 -0.000000563 25 6 0.000000245 0.000000373 0.000002781 26 6 -0.000000033 -0.000000961 -0.000000795 27 6 -0.000000074 0.000000564 0.000000020 28 6 -0.000000030 -0.000000525 -0.000000343 29 6 -0.000000218 0.000000950 0.000000040 30 6 -0.000000185 0.000000458 -0.000000048 31 6 0.000000489 0.000000822 0.000000027 32 1 0.000000060 -0.000000782 -0.000001228 33 1 0.000000065 -0.000000860 0.000000872 34 1 0.000000081 -0.000001372 0.000000416 35 1 -0.000000078 0.000001171 -0.000001482 36 1 -0.000000043 0.000000909 -0.000001735 37 1 0.000000015 0.000000378 -0.000002411 38 1 -0.000000120 0.000000958 0.000000911 39 1 -0.000000130 0.000001848 0.000000246 40 1 0.000000055 -0.000000766 -0.000000508 41 1 -0.000000178 0.000002225 0.000000128 42 1 0.000000028 -0.000001610 0.000001727 43 1 0.000000157 -0.000002279 -0.000001044 44 1 -0.000000060 0.000000910 0.000003323 45 1 0.000000119 -0.000001590 -0.000001006 46 1 -0.000000086 0.000000940 -0.000000033 47 1 0.000000115 -0.000000857 -0.000000608 48 1 -0.000000097 0.000001705 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000000928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000117 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= 2.00D-11 DEPred=-1.84D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.69621716D-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= 2.96486174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 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0.00000 0.00000 1.87667 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 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0.00001 0.00001 -3.12981 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02599 D103 0.00996 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.642920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716874 2.594905 2 9 0 -3.549015 -0.961920 1.776659 3 9 0 -6.994114 -0.947327 -1.385866 4 8 0 -0.814742 0.224910 -1.275964 5 7 0 -2.101890 2.015399 0.698679 6 7 0 1.550923 -1.060931 0.252298 7 7 0 -1.836149 2.723538 -0.423179 8 7 0 -3.642073 3.569135 0.631556 9 7 0 8.616220 1.014802 -1.665558 10 6 0 -1.510494 -0.227573 -0.142376 11 6 0 -0.881041 -1.589900 0.279232 12 6 0 -1.350833 0.812424 0.994253 13 6 0 -2.997671 -0.432041 -0.467440 14 6 0 -0.814502 -2.562942 -0.902274 15 6 0 0.484311 -1.420847 0.894343 16 6 0 -3.942820 -0.785198 0.493554 17 6 0 -3.470372 -0.263521 -1.768778 18 6 0 2.651573 -0.990978 1.079628 19 6 0 -5.287142 -0.963913 0.218981 20 6 0 -4.810639 -0.433384 -2.097495 21 6 0 -3.185551 2.525983 1.302906 22 6 0 2.407051 -1.309683 2.386699 23 6 0 -5.697944 -0.780512 -1.092144 24 6 0 3.945290 -0.575426 0.504096 25 6 0 -2.786404 3.642801 -0.416313 26 6 0 5.143787 -0.717362 1.213513 27 6 0 3.977989 -0.023371 -0.781859 28 6 0 6.346641 -0.308184 0.660807 29 6 0 5.176086 0.387223 -1.344902 30 6 0 6.366426 0.247996 -0.623233 31 6 0 7.610770 0.672008 -1.200516 32 1 0 -1.537712 -2.008219 1.047590 33 1 0 -0.294335 1.072294 1.085282 34 1 0 -1.710242 0.424347 1.946364 35 1 0 -0.148932 -2.172602 -1.672733 36 1 0 -1.807671 -2.710431 -1.333182 37 1 0 -0.435151 -3.531240 -0.567362 38 1 0 -0.997071 1.175198 -1.371424 39 1 0 -2.754328 0.001213 -2.537028 40 1 0 -5.985202 -1.234284 1.000758 41 1 0 -5.166149 -0.300209 -3.111866 42 1 0 -3.593530 2.113618 2.214365 43 1 0 3.090660 -1.315289 3.222512 44 1 0 -2.856821 4.391250 -1.192080 45 1 0 5.146236 -1.162929 2.202310 46 1 0 3.049880 0.079723 -1.331648 47 1 0 7.271341 -0.422543 1.214906 48 1 0 5.194691 0.816587 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443023 0.000000 3 F 8.743287 4.676589 0.000000 4 O 4.605393 4.266535 6.290537 0.000000 5 N 5.066726 3.481471 6.087441 2.960036 0.000000 6 N 2.560455 5.323800 8.701388 3.096021 4.796468 7 N 5.960365 4.621233 6.403641 2.830840 1.353013 8 N 7.148902 4.674439 5.975333 4.776638 2.188782 9 N 9.351761 12.796454 15.735651 9.471999 11.021283 10 C 3.851076 2.894397 5.668722 1.404931 2.467396 11 C 2.836571 3.123257 6.368290 2.390934 3.829437 12 C 3.658202 2.931290 6.372465 2.405505 1.448654 13 C 5.009066 2.370808 4.132866 2.418775 2.855209 14 C 3.924390 4.149399 6.405597 2.812785 5.018129 15 C 1.746808 4.154132 7.832650 3.017662 4.305172 16 C 5.227569 1.353762 3.587325 3.733147 3.357744 17 C 6.243765 3.614426 3.609843 2.744777 3.626922 18 C 2.535818 6.239710 9.955895 4.363775 5.637272 19 C 6.533480 2.333977 2.342982 4.863180 4.387738 20 C 7.389981 4.108542 2.353320 4.132246 4.599179 21 C 5.931059 3.538646 5.813651 4.191211 1.341681 22 C 1.716823 5.997316 10.136343 5.113709 5.851164 23 C 7.488408 3.588988 1.339461 4.989020 4.894463 24 C 3.983694 7.611400 11.107693 5.144614 6.581689 25 C 7.093356 5.156953 6.301916 4.038370 2.088110 26 C 4.710920 8.714457 12.415245 6.526059 7.760984 27 C 4.967475 8.005165 11.027491 4.824526 6.581299 28 C 6.084589 9.979805 13.511962 7.437787 8.762314 29 C 6.286456 9.364386 12.243222 5.993423 7.732795 30 C 6.762838 10.273235 13.435567 7.210809 8.751202 31 C 8.194579 11.665081 14.695552 8.437704 9.987363 32 H 2.779036 2.381517 6.067909 3.302794 4.077933 33 H 3.339728 3.899868 7.421083 2.562101 2.075130 34 H 3.327064 2.309031 6.395667 3.350387 2.059503 35 H 4.385495 4.992457 6.959893 2.519681 5.193938 36 H 4.792731 3.969972 5.478184 3.099260 5.152523 37 H 3.834293 4.668189 7.096940 3.841206 5.928413 38 H 5.211142 4.581497 6.361591 0.972319 2.492366 39 H 6.448622 4.490774 4.494517 2.324289 3.866836 40 H 6.940289 2.571228 2.606957 5.834926 5.072652 41 H 8.342766 5.191402 2.596015 4.751950 5.410358 42 H 5.805461 3.106847 5.821943 4.844717 2.128836 43 H 2.454235 6.804458 11.093927 6.153102 6.665267 44 H 8.042133 6.160274 6.756860 4.640638 3.128827 45 H 4.446122 8.707983 12.661342 7.039726 8.055929 46 H 4.891281 7.368311 10.096513 3.867749 5.865987 47 H 6.788084 10.848345 14.510087 8.485774 9.698840 48 H 7.106958 9.826699 12.352696 6.131555 7.994499 6 7 8 9 10 6 N 0.000000 7 N 5.123547 0.000000 8 N 6.967679 2.255850 0.000000 9 N 7.609550 10.663738 12.730558 0.000000 10 C 3.197269 2.982273 4.422396 10.315712 0.000000 11 C 2.488972 4.473405 5.862002 10.038159 1.558814 12 C 3.532726 2.428374 3.602885 10.317834 1.548874 13 C 4.647928 3.362851 4.199101 11.764833 1.535959 14 C 3.030563 5.405568 6.924605 10.115403 2.552606 15 C 1.295926 4.929130 6.480433 8.866421 2.545179 16 C 5.505947 4.194006 4.366888 12.869780 2.575182 17 C 5.471199 3.661126 4.525521 12.154443 2.547077 18 C 1.378694 6.016287 7.784945 6.865582 4.404416 19 C 6.838835 5.091072 4.839937 14.169343 3.864693 20 C 6.810640 4.649416 4.983314 13.511638 3.841329 21 C 6.033566 2.199837 1.321850 12.262840 3.532241 22 C 2.313114 6.493614 7.967138 7.770315 4.786892 23 C 7.377821 5.257312 5.110496 14.437702 4.329266 24 C 2.456036 6.720718 8.646486 5.390158 5.504953 25 C 6.433082 1.322148 1.354853 11.768042 4.084456 26 C 3.735056 7.952237 9.793063 4.831897 6.808655 27 C 2.834900 6.440370 8.542200 4.834451 5.529383 28 C 4.871593 8.793430 10.714890 3.509024 7.898491 29 C 4.217820 7.448449 9.580756 3.511580 6.821612 30 C 5.066450 8.570331 10.619535 2.595381 7.905900 31 C 6.468036 9.698315 11.763346 1.159612 9.226395 32 H 3.327088 4.964045 5.975641 10.936277 2.141836 33 H 2.941001 2.716478 4.200885 9.325686 2.162369 34 H 3.963724 3.304067 3.917956 10.955840 2.197210 35 H 2.798404 5.327314 7.104880 9.326708 2.824709 36 H 4.063835 5.509713 6.830679 11.074536 2.769642 37 H 3.273952 6.411383 7.882707 10.188221 3.500170 38 H 3.758859 2.000144 4.091320 9.619127 1.934406 39 H 5.238672 3.566856 4.853667 11.448851 2.708104 40 H 7.575185 5.908179 5.357181 15.012300 4.726863 41 H 7.550851 5.240322 5.595340 13.920300 4.710303 42 H 6.355538 3.227542 2.150854 12.858429 3.921026 43 H 3.355243 7.340070 8.712080 7.736560 5.803121 44 H 7.158263 2.101011 2.148986 11.968929 4.924226 45 H 4.091359 8.411392 10.104161 5.634155 7.119304 46 H 2.461066 5.629241 7.798231 5.654203 4.722902 47 H 5.835866 9.773818 11.635136 3.488801 8.888242 48 H 4.850068 7.532871 9.720918 3.493035 7.133036 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525526 2.529291 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892272 3.867349 2.493818 0.000000 16 C 3.173007 3.085692 1.393390 3.859414 4.490453 17 C 3.557846 3.644784 1.394750 3.618261 4.906234 18 C 3.671335 4.390764 5.883858 4.291000 2.217238 19 C 4.450755 4.387590 2.448620 4.880432 5.828771 20 C 4.735832 4.804290 2.438019 4.683234 6.161385 21 C 4.826921 2.529375 3.452438 6.031737 5.404838 22 C 3.915544 4.534748 6.174737 4.771416 2.436475 23 C 5.073297 5.078176 2.793414 5.202029 6.525062 24 C 4.936921 5.496845 7.012072 5.346375 3.584049 25 C 5.612072 3.472980 4.080636 6.529610 6.168948 26 C 6.158957 6.675958 8.318074 6.586648 4.723080 27 C 5.214412 5.678862 6.994691 5.425117 4.119269 28 C 7.350359 7.785760 9.412993 7.668711 5.971555 29 C 6.575379 6.946447 8.261443 6.692275 5.504189 30 C 7.531141 7.905121 9.390050 7.716539 6.299791 31 C 8.911607 9.227517 10.690900 9.029899 7.717183 32 H 1.093884 2.827330 2.628903 2.152375 2.111176 33 H 2.842747 1.091791 3.461501 4.175630 2.618873 34 H 2.743008 1.089171 2.866587 4.223859 3.054104 35 H 2.164646 4.179446 3.549310 1.090393 2.748820 36 H 2.171201 4.246901 2.712319 1.092620 3.446458 37 H 2.164334 4.705798 4.022627 1.092554 2.726857 38 H 3.222405 2.419335 2.720809 3.771886 3.750685 39 H 3.737936 3.885590 2.128408 3.606970 4.928016 40 H 5.167158 5.066205 3.424111 5.667715 6.473077 41 H 5.614713 5.714438 3.422377 5.379506 7.016639 42 H 4.981805 2.865565 3.745331 6.269501 5.555509 43 H 4.951032 5.405475 7.173817 5.815565 3.496365 44 H 6.468588 4.456013 4.879455 7.253678 7.021168 45 H 6.341025 6.897342 8.601452 6.865048 4.848799 46 H 4.564505 5.031197 6.130386 4.701222 3.713340 47 H 8.288518 8.712963 10.405911 8.628130 6.867543 48 H 7.040392 7.345916 8.495946 7.042674 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791231 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129552 2.423753 0.000000 21 C 3.491766 4.159051 6.818422 4.215561 4.791815 22 C 6.646799 7.273689 1.367406 8.001197 8.542303 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890906 7.762428 1.475678 9.245000 9.135357 25 C 4.666084 4.190027 7.299407 5.280067 4.851720 26 C 9.115337 9.127090 2.510762 10.481134 10.494476 27 C 8.058925 7.517298 2.482091 9.366373 8.896009 28 C 10.301870 10.113290 3.780892 11.660622 11.493859 29 C 9.375977 8.681266 3.761775 10.665386 10.048605 30 C 10.420905 9.916478 4.270238 11.746647 11.294446 31 C 11.767700 11.135073 5.705981 13.078508 12.502714 32 H 2.754501 3.835502 4.311138 3.979371 4.804551 33 H 4.136648 4.474067 3.596595 5.461203 5.726616 34 H 2.925417 4.168153 4.666884 4.207771 5.167297 35 H 4.583806 3.832203 4.100555 5.607203 4.993678 36 H 3.406221 2.990266 5.353786 4.191212 3.845379 37 H 4.579305 4.618870 4.323583 5.545388 5.575205 38 H 3.999841 2.888775 4.900263 5.050732 4.202144 39 H 3.348938 1.083056 6.579393 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398482 1.083084 42 H 3.389149 4.640193 7.065936 4.039935 5.153708 43 H 7.562939 8.310616 2.211318 8.906865 9.566125 44 H 5.551250 4.730319 8.029411 6.047754 5.283396 45 H 9.255996 9.530184 2.741045 10.622080 10.870139 46 H 7.278551 6.543897 2.668202 8.543978 7.914389 47 H 11.243188 11.149532 4.656573 12.609538 12.527823 48 H 9.699999 8.750799 4.629251 10.935649 10.086028 21 22 23 24 25 21 C 0.000000 22 C 6.867615 0.000000 23 C 4.793881 8.835910 0.000000 24 C 7.817016 2.539588 9.776605 0.000000 25 C 2.088616 7.704281 5.338494 7.997268 0.000000 26 C 8.938969 3.035941 11.084367 1.399933 9.195395 27 C 7.884273 3.763270 9.710469 1.399827 7.702691 28 C 9.965314 4.416115 12.180639 2.421252 10.009144 29 C 9.027855 4.946907 10.939471 2.420815 8.652301 30 C 10.006973 5.211786 12.117208 2.794780 9.764313 31 C 11.236766 6.623738 13.388183 4.230548 10.841670 32 H 4.831102 4.224017 4.836658 5.693118 5.969612 33 H 3.243409 3.829489 6.113351 4.585540 3.882358 34 H 2.647158 4.489193 5.156160 5.921548 4.135071 35 H 6.336575 4.874081 5.750351 4.904305 6.507977 36 H 6.022254 5.793400 4.349358 6.405498 6.493237 37 H 6.910322 4.662607 5.961451 5.391950 7.551031 38 H 3.710270 5.646783 5.099118 5.568590 3.194216 39 H 4.615790 7.252680 3.371003 7.380097 4.214217 40 H 4.697760 8.506258 2.160709 9.964710 6.002196 41 H 5.603600 9.413108 2.143075 9.806592 5.336339 42 H 1.080393 6.910547 4.872119 8.184729 3.148067 43 H 7.604675 1.079786 9.805193 2.944075 8.506679 44 H 3.132450 8.544978 5.901617 8.591485 1.080254 45 H 9.156182 2.749304 11.340014 2.161333 9.637375 46 H 7.197615 4.021167 8.793281 2.144979 6.898954 47 H 10.864996 5.081479 13.177745 3.404591 10.970238 48 H 9.296381 5.885196 11.079615 3.404221 8.682551 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720738 3.722355 2.454246 2.455532 1.435769 32 H 6.807075 6.140803 8.074821 7.519125 8.387941 33 H 5.726472 4.789514 6.796209 6.025000 6.925621 34 H 6.987009 6.324525 8.191619 7.632517 8.477411 35 H 6.201694 4.737544 7.149400 5.917431 7.029270 36 H 7.666861 6.402977 8.731528 7.639926 8.721938 37 H 6.497228 5.641538 7.608494 6.888026 7.781208 38 H 6.926314 5.151250 7.762763 6.223301 7.459262 39 H 8.772864 6.957392 9.651399 8.028801 9.322643 40 H 11.143019 10.193586 12.371240 11.519798 12.545805 41 H 11.188284 9.440382 12.115174 10.514588 11.810763 42 H 9.238878 8.418550 10.348220 9.620550 10.522986 43 H 2.934097 4.300162 4.263567 5.301775 5.288124 44 H 9.792576 8.146889 10.498647 8.976814 10.127114 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147884 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238677 3.322193 0.000000 34 H 9.841009 2.599027 1.779351 0.000000 35 H 8.278150 3.058740 4.261119 4.720137 0.000000 36 H 10.008273 2.496809 4.737949 4.537813 1.776506 37 H 9.099726 2.478569 4.893218 4.857092 1.774729 38 H 8.624230 4.034608 2.557309 3.475644 3.466683 39 H 10.472416 4.285727 4.507761 4.622766 3.501509 40 H 13.904316 4.514569 6.141124 4.681935 6.487684 41 H 12.955621 5.777882 6.575285 6.168789 5.545217 42 H 11.801525 4.751556 3.639213 2.544058 6.733979 43 H 6.629021 5.160646 4.661169 5.263416 5.932400 44 H 11.108704 6.907197 4.771602 5.186597 7.116730 45 H 4.584773 6.835426 5.986968 7.042460 6.638840 46 H 4.601056 5.573713 4.243880 5.789895 3.927047 47 H 2.673485 8.952194 7.713027 9.051026 8.152399 48 H 2.675298 8.048720 6.475238 8.136742 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807580 0.000000 39 H 3.114229 4.662230 2.413468 0.000000 40 H 5.007798 6.207904 6.026134 4.947820 0.000000 41 H 4.500251 6.268684 4.752596 2.497633 4.296163 42 H 6.248666 7.041149 4.525496 5.267092 4.289683 43 H 6.833331 5.630713 6.634479 8.310798 9.344197 44 H 7.180147 8.307864 3.719386 4.592583 6.800142 45 H 7.953068 6.665723 7.481887 9.286305 11.196326 46 H 5.601854 5.076280 4.192787 5.928569 9.423345 47 H 9.703383 8.498852 8.809570 10.713105 13.283098 48 H 7.904873 7.330871 6.277344 7.993152 11.847281 41 42 43 44 45 41 H 0.000000 42 H 6.055445 0.000000 43 H 10.456081 7.579720 0.000000 44 H 5.570310 4.163439 9.350174 0.000000 45 H 11.633143 9.333778 2.299874 10.315993 0.000000 46 H 8.415263 7.800374 4.763202 7.314224 4.292755 47 H 13.169171 11.201627 4.722877 11.469344 2.457480 48 H 10.449388 9.982944 6.317879 8.883876 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832993 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416857075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5995147645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000172 -0.000002043 -0.000001198 2 9 0.000000080 -0.000001245 -0.000000385 3 9 0.000000043 0.000000885 -0.000000238 4 8 -0.000000225 0.000001087 0.000000223 5 7 0.000000022 -0.000000477 0.000001575 6 7 -0.000000007 -0.000000143 -0.000000807 7 7 0.000000225 0.000000435 0.000001872 8 7 0.000000122 -0.000000595 0.000002998 9 7 0.000000109 0.000001031 0.000000359 10 6 0.000000152 -0.000000069 -0.000000181 11 6 0.000000036 -0.000000277 -0.000001055 12 6 0.000000026 -0.000000803 0.000000871 13 6 0.000000093 0.000000386 -0.000000065 14 6 -0.000000074 0.000000544 -0.000001721 15 6 0.000000122 -0.000000531 -0.000000806 16 6 -0.000000114 -0.000000481 -0.000000201 17 6 -0.000000167 0.000001244 -0.000000022 18 6 -0.000000021 -0.000000960 -0.000000854 19 6 0.000000066 -0.000000123 -0.000000287 20 6 -0.000000115 0.000001402 -0.000000003 21 6 -0.000000125 -0.000000659 0.000002245 22 6 0.000000050 -0.000001493 -0.000000860 23 6 -0.000000133 0.000000843 -0.000000311 24 6 0.000000107 -0.000000390 -0.000000452 25 6 -0.000000215 0.000000109 0.000002643 26 6 0.000000140 -0.000000772 -0.000000578 27 6 -0.000000020 0.000000566 -0.000000369 28 6 0.000000108 -0.000000481 -0.000000507 29 6 -0.000000006 0.000001016 0.000000037 30 6 0.000000065 0.000000353 -0.000000039 31 6 -0.000000527 0.000001018 0.000000210 32 1 0.000000061 -0.000000714 -0.000001348 33 1 -0.000000016 -0.000000667 0.000000790 34 1 0.000000122 -0.000001449 0.000000559 35 1 -0.000000101 0.000001160 -0.000001437 36 1 -0.000000078 0.000000926 -0.000001760 37 1 -0.000000043 0.000000399 -0.000002409 38 1 0.000000023 0.000000909 0.000001018 39 1 -0.000000163 0.000001674 0.000000145 40 1 0.000000045 -0.000000730 -0.000000489 41 1 -0.000000129 0.000002122 0.000000111 42 1 0.000000189 -0.000001576 0.000001711 43 1 0.000000190 -0.000002312 -0.000000992 44 1 -0.000000086 0.000000748 0.000003304 45 1 0.000000119 -0.000001553 -0.000001062 46 1 -0.000000025 0.000000959 -0.000000016 47 1 0.000000041 -0.000000888 -0.000000597 48 1 -0.000000140 0.000001616 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000098 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= -5.91D-12 DEPred=-5.64D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.85565447D-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= 2.96486175D-03 Quartic linear search produced a step of -0.49141. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 -0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 -0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87667 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92250 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A19 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 -0.00000 0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11451 -0.00000 -0.00000 0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 0.00000 -0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A47 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 -0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 0.00000 -0.00000 0.00000 3.12239 D5 -2.83083 -0.00000 -0.00001 -0.00000 -0.00001 -2.83085 D6 -0.74548 0.00000 -0.00001 -0.00000 -0.00001 -0.74549 D7 1.36993 0.00000 -0.00001 -0.00000 -0.00001 1.36992 D8 3.03581 -0.00000 -0.00000 -0.00000 -0.00000 3.03581 D9 0.01144 -0.00000 -0.00000 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-3.14113 D83 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12287 -0.00000 -0.00000 0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 -0.00000 0.00000 -0.00000 0.00000 0.00373 D89 -2.93237 0.00000 -0.00000 0.00000 -0.00000 -2.93237 D90 0.21104 -0.00000 -0.00001 0.00000 -0.00000 0.21104 D91 0.22475 -0.00000 -0.00001 0.00000 -0.00000 0.22474 D92 -2.91503 -0.00000 -0.00001 0.00000 -0.00000 -2.91503 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12981 -0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 0.00000 -0.00000 0.02599 D103 0.00997 -0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.150728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716867 2.594900 2 9 0 -3.549017 -0.961889 1.776660 3 9 0 -6.994108 -0.947349 -1.385874 4 8 0 -0.814744 0.224927 -1.275967 5 7 0 -2.101901 2.015404 0.698687 6 7 0 1.550926 -1.060920 0.252295 7 7 0 -1.836186 2.723541 -0.423178 8 7 0 -3.642098 3.569127 0.631586 9 7 0 8.616239 1.014764 -1.665555 10 6 0 -1.510493 -0.227560 -0.142380 11 6 0 -0.881038 -1.589887 0.279226 12 6 0 -1.350832 0.812435 0.994252 13 6 0 -2.997670 -0.432033 -0.467443 14 6 0 -0.814499 -2.562929 -0.902280 15 6 0 0.484312 -1.420835 0.894339 16 6 0 -3.942820 -0.785183 0.493552 17 6 0 -3.470369 -0.263533 -1.768785 18 6 0 2.651575 -0.990972 1.079626 19 6 0 -5.287141 -0.963905 0.218979 20 6 0 -4.810634 -0.433406 -2.097503 21 6 0 -3.185556 2.525982 1.302932 22 6 0 2.407051 -1.309677 2.386697 23 6 0 -5.697940 -0.780523 -1.092150 24 6 0 3.945296 -0.575425 0.504096 25 6 0 -2.786448 3.642796 -0.416299 26 6 0 5.143791 -0.717366 1.213515 27 6 0 3.977999 -0.023374 -0.781861 28 6 0 6.346647 -0.308196 0.660809 29 6 0 5.176099 0.387213 -1.344902 30 6 0 6.366438 0.247981 -0.623232 31 6 0 7.610785 0.671982 -1.200515 32 1 0 -1.537711 -2.008207 1.047583 33 1 0 -0.294335 1.072313 1.085269 34 1 0 -1.710227 0.424353 1.946365 35 1 0 -0.148928 -2.172589 -1.672739 36 1 0 -1.807668 -2.710418 -1.333189 37 1 0 -0.435148 -3.531227 -0.567369 38 1 0 -0.997084 1.175212 -1.371429 39 1 0 -2.754324 0.001192 -2.537037 40 1 0 -5.985201 -1.234269 1.000757 41 1 0 -5.166141 -0.300247 -3.111877 42 1 0 -3.593515 2.113615 2.214399 43 1 0 3.090660 -1.315286 3.222510 44 1 0 -2.856887 4.391241 -1.192068 45 1 0 5.146236 -1.162931 2.202312 46 1 0 3.049891 0.079724 -1.331651 47 1 0 7.271346 -0.422560 1.214910 48 1 0 5.194708 0.816575 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743281 4.676589 0.000000 4 O 4.605397 4.266534 6.290537 0.000000 5 N 5.066726 3.481443 6.087445 2.960041 0.000000 6 N 2.560455 5.323806 8.701386 3.096028 4.796477 7 N 5.960375 4.621198 6.403623 2.830842 1.353013 8 N 7.148897 4.674395 5.975338 4.776648 2.188781 9 N 9.351761 12.796463 15.735662 9.472015 11.021318 10 C 3.851077 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123267 6.368284 2.390935 3.829436 12 C 3.658202 2.931281 6.372472 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855207 14 C 3.924389 4.149414 6.405586 2.812789 5.018131 15 C 1.746808 4.154138 7.832645 3.017666 4.305174 16 C 5.227569 1.353762 3.587325 3.733146 3.357729 17 C 6.243760 3.614426 3.609843 2.744778 3.626938 18 C 2.535818 6.239715 9.955893 4.363783 5.637283 19 C 6.533478 2.333978 2.342982 4.863180 4.387727 20 C 7.389974 4.108542 2.353320 4.132246 4.599193 21 C 5.931049 3.538611 5.813672 4.191220 1.341681 22 C 1.716823 5.997320 10.136339 5.113715 5.851170 23 C 7.488403 3.588989 1.339461 4.989020 4.894466 24 C 3.983694 7.611405 11.107694 5.144625 6.581706 25 C 7.093361 5.156908 6.301897 4.038376 2.088110 26 C 4.710919 8.714461 12.415245 6.526069 7.761001 27 C 4.967476 8.005173 11.027497 4.824539 6.581324 28 C 6.084589 9.979810 13.511965 7.437799 8.762336 29 C 6.286457 9.364394 12.243230 5.993438 7.732823 30 C 6.762838 10.273242 13.435573 7.210823 8.751230 31 C 8.194579 11.665088 14.695560 8.437718 9.987393 32 H 2.779036 2.381530 6.067899 3.302795 4.077926 33 H 3.339742 3.899866 7.421088 2.562094 2.075129 34 H 3.327051 2.309029 6.395685 3.350386 2.059503 35 H 4.385495 4.992470 6.959885 2.519687 5.193944 36 H 4.792730 3.969989 5.478171 3.099262 5.152523 37 H 3.834291 4.668206 7.096924 3.841210 5.928413 38 H 5.211151 4.581487 6.361586 0.972319 2.492373 39 H 6.448616 4.490774 4.494517 2.324290 3.866861 40 H 6.940288 2.571228 2.606957 5.834926 5.072636 41 H 8.342758 5.191402 2.596015 4.751950 5.410379 42 H 5.805441 3.106819 5.821984 4.844727 2.128836 43 H 2.454235 6.804460 11.093923 6.153108 6.665274 44 H 8.042142 6.160227 6.756827 4.640642 3.128827 45 H 4.446120 8.707986 12.661339 7.039734 8.055942 46 H 4.891283 7.368320 10.096522 3.867763 5.866012 47 H 6.788083 10.848350 14.510089 8.485786 9.698862 48 H 7.106960 9.826708 12.352708 6.131570 7.994532 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967690 2.255851 0.000000 9 N 7.609551 10.663799 12.730611 0.000000 10 C 3.197272 2.982268 4.422397 10.315723 0.000000 11 C 2.488972 4.473404 5.861999 10.038160 1.558814 12 C 3.532727 2.428374 3.602885 10.317849 1.548875 13 C 4.647930 3.362834 4.199099 11.764845 1.535959 14 C 3.030563 5.405567 6.924606 10.115400 2.552607 15 C 1.295926 4.929140 6.480434 8.866422 2.545180 16 C 5.505950 4.193977 4.366864 12.869791 2.575183 17 C 5.471197 3.661123 4.525545 12.154456 2.547077 18 C 1.378694 6.016314 7.784958 6.865582 4.404420 19 C 6.838837 5.091043 4.839916 14.169354 3.864693 20 C 6.810637 4.649410 4.983339 13.511650 3.841329 21 C 6.033570 2.199837 1.321850 12.262873 3.532245 22 C 2.313115 6.493635 7.967142 7.770314 4.786894 23 C 7.377820 5.257294 5.110500 14.437714 4.329266 24 C 2.456036 6.720755 8.646509 5.390158 5.504959 25 C 6.433101 1.322148 1.354853 11.768113 4.084452 26 C 3.735057 7.952275 9.793085 4.831895 6.808661 27 C 2.834901 6.440414 8.542234 4.834451 5.529392 28 C 4.871593 8.793476 10.714921 3.509023 7.898498 29 C 4.217821 7.448500 9.580798 3.511581 6.821622 30 C 5.066450 8.570382 10.619575 2.595381 7.905909 31 C 6.468036 9.698371 11.763393 1.159612 9.226404 32 H 3.327088 4.964037 5.975630 10.936278 2.141834 33 H 2.941007 2.716481 4.200884 9.325700 2.162368 34 H 3.963714 3.304068 3.917955 10.955841 2.197212 35 H 2.798404 5.327319 7.104889 9.326705 2.824711 36 H 4.063835 5.509705 6.830678 11.074533 2.769643 37 H 3.273951 6.411382 7.882706 10.188212 3.500171 38 H 3.758873 2.000148 4.091331 9.619160 1.934404 39 H 5.238668 3.566870 4.853707 11.448865 2.708104 40 H 7.575187 5.908145 5.357148 15.012310 4.726863 41 H 7.550846 5.240324 5.595380 13.920313 4.710303 42 H 6.355534 3.227542 2.150854 12.858446 3.921032 43 H 3.355244 7.340094 8.712084 7.736559 5.803124 44 H 7.158286 2.101011 2.148987 11.969019 4.924220 45 H 4.091360 8.411425 10.104176 5.634152 7.119308 46 H 2.461067 5.629284 7.798266 5.654204 4.722912 47 H 5.835866 9.773864 11.635166 3.488799 8.888249 48 H 4.850069 7.532925 9.720967 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173010 3.085690 1.393390 3.859420 4.490455 17 C 3.557836 3.644793 1.394750 3.618245 4.906229 18 C 3.671335 4.390767 5.883860 4.290999 2.217238 19 C 4.450755 4.387592 2.448620 4.880433 5.828771 20 C 4.735822 4.804300 2.438019 4.683217 6.161379 21 C 4.826920 2.529375 3.452446 6.031740 5.404835 22 C 3.915544 4.534749 6.174737 4.771415 2.436475 23 C 5.073291 5.078182 2.793414 5.202020 6.525058 24 C 4.936922 5.496852 7.012077 5.346374 3.584050 25 C 5.612069 3.472980 4.080620 6.529608 6.168955 26 C 6.158957 6.675964 8.318078 6.586647 4.723080 27 C 5.214414 5.678872 6.994699 5.425116 4.119270 28 C 7.350359 7.785768 9.412999 7.668709 5.971555 29 C 6.575381 6.946459 8.261453 6.692274 5.504190 30 C 7.531142 7.905132 9.390059 7.716537 6.299791 31 C 8.911607 9.227530 10.690910 9.029895 7.717183 32 H 1.093884 2.827329 2.628899 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175633 2.618881 34 H 2.743004 1.089171 2.866597 4.223856 3.054093 35 H 2.164646 4.179447 3.549310 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222407 2.419336 2.720803 3.771888 3.750694 39 H 3.737924 3.885602 2.128408 3.606947 4.928009 40 H 5.167161 5.066204 3.424111 5.667720 6.473078 41 H 5.614700 5.714450 3.422377 5.379483 7.016631 42 H 4.981803 2.865564 3.745349 6.269505 5.555500 43 H 4.951032 5.405477 7.173817 5.815564 3.496365 44 H 6.468584 4.456012 4.879434 7.253675 7.021178 45 H 6.341024 6.897345 8.601454 6.865046 4.848798 46 H 4.564508 5.031208 6.130396 4.701222 3.713342 47 H 8.288518 8.712971 10.405916 8.628127 6.867543 48 H 7.040394 7.345930 8.495958 7.042672 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791231 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491755 4.159082 6.818426 4.215558 4.791849 22 C 6.646800 7.273686 1.367406 8.001197 8.542299 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890911 7.762432 1.475678 9.245004 9.135359 25 C 4.666050 4.190033 7.299432 5.280032 4.851721 26 C 9.115341 9.127093 2.510762 10.481136 10.494477 27 C 8.058933 7.517305 2.482092 9.366381 8.896016 28 C 10.301875 10.113295 3.780893 11.660626 11.493863 29 C 9.375986 8.681276 3.761775 10.665395 10.048615 30 C 10.420913 9.916486 4.270238 11.746654 11.294454 31 C 11.767709 11.135084 5.705981 13.078516 12.502724 32 H 2.754503 3.835490 4.311138 3.979369 4.804538 33 H 4.136649 4.474070 3.596605 5.461205 5.726621 34 H 2.925425 4.168169 4.666873 4.207783 5.167315 35 H 4.583812 3.832191 4.100555 5.607205 4.993664 36 H 3.406228 2.990245 5.353785 4.191213 3.845357 37 H 4.579309 4.618852 4.323580 5.545387 5.575185 38 H 3.999833 2.888774 4.900280 5.050723 4.202142 39 H 3.348938 1.083056 6.579391 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897331 3.398482 1.083084 42 H 3.389153 4.640233 7.065928 4.039951 5.153756 43 H 7.562940 8.310615 2.211318 8.906863 9.566123 44 H 5.551210 4.730315 8.029444 6.047709 5.283385 45 H 9.255997 9.530184 2.741045 10.622079 10.870137 46 H 7.278560 6.543906 2.668202 8.543987 7.914397 47 H 11.243192 11.149537 4.656573 12.609541 12.527826 48 H 9.700010 8.750811 4.629251 10.935660 10.086040 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793899 8.835907 0.000000 24 C 7.817027 2.539588 9.776608 0.000000 25 C 2.088616 7.704298 5.338475 7.997306 0.000000 26 C 8.938977 3.035940 11.084368 1.399933 9.195434 27 C 7.884294 3.763271 9.710476 1.399827 7.702738 28 C 9.965329 4.416115 12.180642 2.421252 10.009193 29 C 9.027881 4.946908 10.939480 2.420815 8.652357 30 C 10.006996 5.211786 12.117216 2.794780 9.764369 31 C 11.236794 6.623738 13.388192 4.230548 10.841734 32 H 4.831093 4.224016 4.836649 5.693119 5.969600 33 H 3.243407 3.829501 6.113355 4.585550 3.882360 34 H 2.647158 4.489179 5.156177 5.921540 4.135071 35 H 6.336584 4.874081 5.750345 4.904305 6.507984 36 H 6.022258 5.793400 4.349346 6.405497 6.493230 37 H 6.910322 4.662605 5.961438 5.391946 7.551029 38 H 3.710282 5.646797 5.099112 5.568613 3.194224 39 H 4.615830 7.252677 3.371002 7.380100 4.214243 40 H 4.697745 8.506257 2.160709 9.964714 6.002152 41 H 5.603644 9.413103 2.143075 9.806593 5.336353 42 H 1.080393 6.910529 4.872157 8.184727 3.148067 43 H 7.604670 1.079786 9.805190 2.944075 8.506698 44 H 3.132450 8.545002 5.901586 8.591532 1.080254 45 H 9.156184 2.749303 11.340012 2.161333 9.637407 46 H 7.197639 4.021168 8.793290 2.144979 6.899001 47 H 10.865010 5.081479 13.177748 3.404591 10.970287 48 H 9.296414 5.885196 11.079627 3.404221 8.682614 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726483 4.789524 6.796221 6.025010 6.925633 34 H 6.986999 6.324523 8.191612 7.632517 8.477408 35 H 6.201694 4.737543 7.149399 5.917430 7.029268 36 H 7.666859 6.402977 8.731527 7.639926 8.721936 37 H 6.497224 5.641534 7.608489 6.888021 7.781202 38 H 6.926336 5.151277 7.762789 6.223331 7.459290 39 H 8.772866 6.957400 9.651405 8.028811 9.322652 40 H 11.143021 10.193594 12.371244 11.519807 12.545812 41 H 11.188284 9.440388 12.115178 10.514597 11.810770 42 H 9.238872 8.418558 10.348220 9.620563 10.522994 43 H 2.934096 4.300163 4.263566 5.301775 5.288124 44 H 9.792627 8.146947 10.498710 8.976885 10.127185 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238689 3.322199 0.000000 34 H 9.841008 2.599022 1.779351 0.000000 35 H 8.278147 3.058740 4.261120 4.720135 0.000000 36 H 10.008271 2.496808 4.737950 4.537814 1.776506 37 H 9.099719 2.478569 4.893222 4.857087 1.774729 38 H 8.624260 4.034607 2.557305 3.475646 3.466689 39 H 10.472427 4.285713 4.507765 4.622781 3.501489 40 H 13.904324 4.514570 6.141126 4.681945 6.487689 41 H 12.955631 5.777866 6.575291 6.168809 5.545197 42 H 11.801537 4.751548 3.639208 2.544057 6.733986 43 H 6.629021 5.160646 4.661183 5.263403 5.932399 44 H 11.108785 6.907184 4.771605 5.186597 7.116737 45 H 4.584772 6.835425 5.986979 7.042447 6.638839 46 H 4.601056 5.573715 4.243888 5.789895 3.927047 47 H 2.673484 8.952193 7.713040 9.051019 8.152397 48 H 2.675298 8.048722 6.475248 8.136744 6.159143 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807583 0.000000 39 H 3.114200 4.662205 2.413474 0.000000 40 H 5.007805 6.207908 6.026124 4.947820 0.000000 41 H 4.500222 6.268656 4.752597 2.497633 4.296163 42 H 6.248675 7.041148 4.525507 5.267136 4.289688 43 H 6.833330 5.630710 6.634494 8.310797 9.344197 44 H 7.180135 8.307862 3.719392 4.592601 6.800088 45 H 7.953066 6.665719 7.481906 9.286305 11.196326 46 H 5.601855 5.076278 4.192814 5.928578 9.423354 47 H 9.703381 8.498846 8.809595 10.713110 13.283101 48 H 7.904873 7.330866 6.277375 7.993165 11.847292 41 42 43 44 45 41 H 0.000000 42 H 6.055502 0.000000 43 H 10.456076 7.579700 0.000000 44 H 5.570312 4.163439 9.350201 0.000000 45 H 11.633140 9.333764 2.299871 10.316036 0.000000 46 H 8.415270 7.800387 4.763203 7.314280 4.292755 47 H 13.169174 11.201624 4.722876 11.469408 2.457479 48 H 10.449400 9.982964 6.317880 8.883953 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411528548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989819017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3590 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000118 -0.000001798 -0.000001206 2 9 0.000000081 -0.000001319 -0.000000455 3 9 -0.000000127 0.000000980 -0.000000248 4 8 -0.000000143 0.000000818 0.000000210 5 7 0.000000082 -0.000000549 0.000001634 6 7 0.000000006 -0.000000201 -0.000000738 7 7 -0.000000079 0.000000274 0.000002242 8 7 -0.000000004 -0.000000371 0.000002638 9 7 -0.000000076 0.000001267 0.000000323 10 6 -0.000000026 0.000000044 0.000000062 11 6 0.000000014 -0.000000150 -0.000001003 12 6 0.000000042 -0.000000668 0.000000698 13 6 -0.000000025 0.000000197 -0.000000164 14 6 -0.000000045 0.000000626 -0.000001697 15 6 0.000000097 -0.000000721 -0.000000972 16 6 0.000000081 -0.000000399 -0.000000296 17 6 -0.000000019 0.000001281 0.000000162 18 6 0.000000016 -0.000000777 -0.000000774 19 6 0.000000008 -0.000000202 -0.000000354 20 6 -0.000000147 0.000001499 -0.000000004 21 6 0.000000140 -0.000001122 0.000001894 22 6 0.000000144 -0.000001715 -0.000000972 23 6 0.000000009 0.000000724 -0.000000170 24 6 0.000000014 -0.000000364 -0.000000564 25 6 -0.000000020 0.000000378 0.000002847 26 6 0.000000137 -0.000000864 -0.000000724 27 6 -0.000000042 0.000000565 -0.000000174 28 6 0.000000033 -0.000000386 -0.000000616 29 6 0.000000075 0.000000933 0.000000159 30 6 0.000000081 0.000000466 -0.000000079 31 6 -0.000000293 0.000000710 0.000000285 32 1 0.000000072 -0.000000764 -0.000001277 33 1 0.000000050 -0.000000829 0.000000852 34 1 0.000000087 -0.000001353 0.000000435 35 1 -0.000000076 0.000001171 -0.000001469 36 1 -0.000000066 0.000000922 -0.000001752 37 1 -0.000000011 0.000000383 -0.000002414 38 1 -0.000000034 0.000000966 0.000000957 39 1 -0.000000126 0.000001803 0.000000209 40 1 0.000000061 -0.000000759 -0.000000502 41 1 -0.000000165 0.000002215 0.000000117 42 1 0.000000048 -0.000001611 0.000001777 43 1 0.000000164 -0.000002283 -0.000001013 44 1 -0.000000058 0.000000835 0.000003357 45 1 0.000000109 -0.000001574 -0.000000996 46 1 -0.000000073 0.000000923 -0.000000030 47 1 0.000000023 -0.000000852 -0.000000601 48 1 -0.000000139 0.000001650 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003357 RMS 0.000000923 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 0.000000062 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= -7.28D-12 DEPred=-3.15D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.24202169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.137607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716873 2.594904 2 9 0 -3.549011 -0.961931 1.776658 3 9 0 -6.994117 -0.947318 -1.385860 4 8 0 -0.814743 0.224907 -1.275966 5 7 0 -2.101888 2.015397 0.698678 6 7 0 1.550924 -1.060933 0.252297 7 7 0 -1.836145 2.723537 -0.423179 8 7 0 -3.642073 3.569132 0.631551 9 7 0 8.616220 1.014804 -1.665555 10 6 0 -1.510493 -0.227575 -0.142377 11 6 0 -0.881040 -1.589902 0.279230 12 6 0 -1.350833 0.812422 0.994252 13 6 0 -2.997671 -0.432043 -0.467439 14 6 0 -0.814502 -2.562944 -0.902276 15 6 0 0.484311 -1.420849 0.894342 16 6 0 -3.942819 -0.785203 0.493555 17 6 0 -3.470375 -0.263516 -1.768776 18 6 0 2.651573 -0.990979 1.079627 19 6 0 -5.287142 -0.963914 0.218984 20 6 0 -4.810643 -0.433374 -2.097491 21 6 0 -3.185552 2.525980 1.302902 22 6 0 2.407050 -1.309680 2.386699 23 6 0 -5.697946 -0.780505 -1.092140 24 6 0 3.945291 -0.575426 0.504096 25 6 0 -2.786401 3.642799 -0.416315 26 6 0 5.143787 -0.717357 1.213515 27 6 0 3.977990 -0.023376 -0.781862 28 6 0 6.346640 -0.308178 0.660810 29 6 0 5.176088 0.387219 -1.344903 30 6 0 6.366427 0.247998 -0.623232 31 6 0 7.610770 0.672010 -1.200514 32 1 0 -1.537711 -2.008222 1.047588 33 1 0 -0.294334 1.072291 1.085281 34 1 0 -1.710241 0.424345 1.946363 35 1 0 -0.148931 -2.172605 -1.672735 36 1 0 -1.807671 -2.710432 -1.333184 37 1 0 -0.435152 -3.531243 -0.567364 38 1 0 -0.997068 1.175196 -1.371423 39 1 0 -2.754332 0.001220 -2.537027 40 1 0 -5.985200 -1.234288 1.000761 41 1 0 -5.166155 -0.300194 -3.111860 42 1 0 -3.593534 2.113613 2.214359 43 1 0 3.090658 -1.315284 3.222513 44 1 0 -2.856817 4.391249 -1.192082 45 1 0 5.146235 -1.162920 2.202314 46 1 0 3.049882 0.079714 -1.331652 47 1 0 7.271340 -0.422533 1.214911 48 1 0 5.194693 0.816579 -2.340202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443017 0.000000 3 F 8.743287 4.676589 0.000000 4 O 4.605393 4.266535 6.290537 0.000000 5 N 5.066723 3.481478 6.087436 2.960036 0.000000 6 N 2.560455 5.323798 8.701390 3.096022 4.796468 7 N 5.960361 4.621241 6.403639 2.830840 1.353013 8 N 7.148900 4.674447 5.975321 4.776636 2.188782 9 N 9.351761 12.796452 15.735653 9.472000 11.021281 10 C 3.851074 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123253 6.368293 2.390934 3.829437 12 C 3.658199 2.931293 6.372462 2.405506 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855209 14 C 3.924392 4.149395 6.405602 2.812785 5.018130 15 C 1.746808 4.154128 7.832652 3.017663 4.305171 16 C 5.227566 1.353762 3.587325 3.733146 3.357746 17 C 6.243765 3.614426 3.609843 2.744777 3.626917 18 C 2.535818 6.239707 9.955896 4.363776 5.637270 19 C 6.533477 2.333977 2.342982 4.863180 4.387737 20 C 7.389981 4.108542 2.353320 4.132245 4.599172 21 C 5.931057 3.538653 5.813639 4.191209 1.341681 22 C 1.716823 5.997311 10.136343 5.113709 5.851160 23 C 7.488407 3.588988 1.339461 4.989020 4.894459 24 C 3.983694 7.611397 11.107694 5.144616 6.581687 25 C 7.093353 5.156961 6.301910 4.038368 2.088110 26 C 4.710920 8.714453 12.415246 6.526060 7.760980 27 C 4.967475 8.005165 11.027494 4.824528 6.581300 28 C 6.084589 9.979801 13.511964 7.437788 8.762310 29 C 6.286456 9.364385 12.243225 5.993426 7.732795 30 C 6.762838 10.273233 13.435569 7.210811 8.751200 31 C 8.194579 11.665078 14.695554 8.437705 9.987360 32 H 2.779036 2.381512 6.067911 3.302794 4.077934 33 H 3.339725 3.899870 7.421081 2.562103 2.075129 34 H 3.327061 2.309033 6.395663 3.350387 2.059503 35 H 4.385496 4.992454 6.959900 2.519682 5.193939 36 H 4.792733 3.969968 5.478190 3.099258 5.152523 37 H 3.834296 4.668183 7.096945 3.841207 5.928413 38 H 5.211139 4.581500 6.361593 0.972319 2.492365 39 H 6.448623 4.490774 4.494517 2.324288 3.866830 40 H 6.940285 2.571227 2.606956 5.834926 5.072654 41 H 8.342768 5.191402 2.596015 4.751949 5.410350 42 H 5.805460 3.106853 5.821928 4.844715 2.128836 43 H 2.454235 6.804452 11.093926 6.153102 6.665262 44 H 8.042130 6.160283 6.756855 4.640636 3.128827 45 H 4.446122 8.707978 12.661343 7.039727 8.055924 46 H 4.891281 7.368311 10.096517 3.867753 5.865991 47 H 6.788084 10.848341 14.510088 8.485775 9.698835 48 H 7.106959 9.826699 12.352700 6.131558 7.994502 6 7 8 9 10 6 N 0.000000 7 N 5.123546 0.000000 8 N 6.967679 2.255850 0.000000 9 N 7.609550 10.663734 12.730555 0.000000 10 C 3.197269 2.982274 4.422395 10.315712 0.000000 11 C 2.488972 4.473406 5.862002 10.038159 1.558814 12 C 3.532726 2.428374 3.602885 10.317833 1.548875 13 C 4.647929 3.362853 4.199098 11.764834 1.535959 14 C 3.030564 5.405569 6.924604 10.115405 2.552606 15 C 1.295926 4.929129 6.480433 8.866421 2.545179 16 C 5.505946 4.194011 4.366889 12.869780 2.575182 17 C 5.471202 3.661123 4.525510 12.154446 2.547077 18 C 1.378694 6.016283 7.784944 6.865582 4.404415 19 C 6.838835 5.091075 4.839934 14.169343 3.864693 20 C 6.810643 4.649413 4.983300 13.511641 3.841329 21 C 6.033566 2.199837 1.321850 12.262839 3.532240 22 C 2.313114 6.493609 7.967135 7.770314 4.786891 23 C 7.377823 5.257312 5.110486 14.437704 4.329266 24 C 2.456036 6.720714 8.646484 5.390158 5.504953 25 C 6.433081 1.322148 1.354853 11.768038 4.084456 26 C 3.735057 7.952231 9.793059 4.831896 6.808655 27 C 2.834900 6.440369 8.542202 4.834451 5.529384 28 C 4.871593 8.793424 10.714886 3.509024 7.898491 29 C 4.217820 7.448447 9.580757 3.511580 6.821613 30 C 5.066450 8.570327 10.619533 2.595381 7.905901 31 C 6.468036 9.698311 11.763344 1.159612 9.226395 32 H 3.327087 4.964046 5.975642 10.936277 2.141836 33 H 2.941001 2.716476 4.200885 9.325684 2.162369 34 H 3.963725 3.304068 3.917957 10.955839 2.197211 35 H 2.798404 5.327315 7.104880 9.326709 2.824710 36 H 4.063835 5.509713 6.830676 11.074537 2.769642 37 H 3.273954 6.411384 7.882706 10.188224 3.500170 38 H 3.758857 2.000144 4.091318 9.619125 1.934406 39 H 5.238676 3.566851 4.853654 11.448855 2.708104 40 H 7.575184 5.908184 5.357182 15.012299 4.726863 41 H 7.550856 5.240316 5.595322 13.920305 4.710303 42 H 6.355540 3.227542 2.150854 12.858430 3.921024 43 H 3.355243 7.340064 8.712076 7.736559 5.803119 44 H 7.158261 2.101011 2.148986 11.968924 4.924226 45 H 4.091360 8.411384 10.104155 5.634153 7.119303 46 H 2.461066 5.629244 7.798235 5.654203 4.722904 47 H 5.835866 9.773811 11.635131 3.488800 8.888241 48 H 4.850068 7.532872 9.720921 3.493035 7.133037 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525526 2.529291 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892272 3.867349 2.493819 0.000000 16 C 3.173006 3.085692 1.393390 3.859413 4.490451 17 C 3.557849 3.644781 1.394750 3.618267 4.906237 18 C 3.671335 4.390762 5.883858 4.291002 2.217238 19 C 4.450755 4.387589 2.448620 4.880433 5.828771 20 C 4.735835 4.804286 2.438019 4.683241 6.161388 21 C 4.826921 2.529375 3.452434 6.031736 5.404838 22 C 3.915544 4.534744 6.174736 4.771418 2.436475 23 C 5.073299 5.078173 2.793414 5.202034 6.525063 24 C 4.936921 5.496844 7.012072 5.346376 3.584050 25 C 5.612072 3.472980 4.080635 6.529609 6.168948 26 C 6.158958 6.675956 8.318074 6.586651 4.723080 27 C 5.214412 5.678864 6.994692 5.425117 4.119269 28 C 7.350359 7.785758 9.412993 7.668714 5.971556 29 C 6.575379 6.946448 8.261445 6.692276 5.504189 30 C 7.531141 7.905120 9.390051 7.716541 6.299791 31 C 8.911607 9.227516 10.690901 9.029900 7.717182 32 H 1.093884 2.827331 2.628903 2.152375 2.111176 33 H 2.842748 1.091791 3.461501 4.175631 2.618873 34 H 2.743009 1.089171 2.866586 4.223860 3.054104 35 H 2.164646 4.179447 3.549312 1.090393 2.748820 36 H 2.171201 4.246901 2.712319 1.092620 3.446459 37 H 2.164334 4.705799 4.022627 1.092554 2.726859 38 H 3.222404 2.419333 2.720811 3.771886 3.750683 39 H 3.737940 3.885587 2.128408 3.606978 4.928020 40 H 5.167158 5.066204 3.424111 5.667715 6.473075 41 H 5.614717 5.714434 3.422377 5.379515 7.016643 42 H 4.981805 2.865566 3.745325 6.269500 5.555510 43 H 4.951032 5.405471 7.173815 5.815567 3.496365 44 H 6.468587 4.456012 4.879455 7.253678 7.021167 45 H 6.341026 6.897338 8.601451 6.865052 4.848799 46 H 4.564505 5.031201 6.130388 4.701221 3.713340 47 H 8.288519 8.712959 10.405911 8.628133 6.867543 48 H 7.040392 7.345918 8.495948 7.042673 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791233 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129555 2.423753 0.000000 21 C 3.491766 4.159040 6.818422 4.215556 4.791802 22 C 6.646796 7.273689 1.367406 8.001195 8.542304 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890905 7.762431 1.475678 9.245000 9.135360 25 C 4.666087 4.190020 7.299404 5.280068 4.851711 26 C 9.115336 9.127093 2.510762 10.481133 10.494478 27 C 8.058925 7.517301 2.482091 9.366374 8.896013 28 C 10.301868 10.113292 3.780893 11.660621 11.493862 29 C 9.375978 8.681270 3.761775 10.665387 10.048609 30 C 10.420905 9.916481 4.270238 11.746647 11.294449 31 C 11.767700 11.135076 5.705981 13.078507 12.502717 32 H 2.754500 3.835504 4.311138 3.979371 4.804554 33 H 4.136649 4.474065 3.596593 5.461202 5.726613 34 H 2.925416 4.168151 4.666883 4.207769 5.167293 35 H 4.583806 3.832211 4.100556 5.607205 4.993686 36 H 3.406220 2.990272 5.353787 4.191213 3.845386 37 H 4.579302 4.618875 4.323586 5.545388 5.575212 38 H 3.999844 2.888776 4.900259 5.050734 4.202145 39 H 3.348938 1.083056 6.579396 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897337 3.398482 1.083084 42 H 3.389145 4.640181 7.065937 4.039926 5.153693 43 H 7.562936 8.310616 2.211318 8.906861 9.566126 44 H 5.551254 4.730313 8.029408 6.047756 5.283388 45 H 9.255994 9.530186 2.741045 10.622078 10.870141 46 H 7.278552 6.543901 2.668202 8.543980 7.914393 47 H 11.243186 11.149534 4.656574 12.609537 12.527826 48 H 9.700000 8.750802 4.629251 10.935651 10.086032 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793870 8.835910 0.000000 24 C 7.817015 2.539588 9.776607 0.000000 25 C 2.088616 7.704276 5.338489 7.997265 0.000000 26 C 8.938966 3.035941 11.084368 1.399933 9.195389 27 C 7.884275 3.763271 9.710472 1.399827 7.702691 28 C 9.965311 4.416115 12.180640 2.421252 10.009139 29 C 9.027856 4.946907 10.939474 2.420815 8.652300 30 C 10.006972 5.211786 12.117210 2.794780 9.764310 31 C 11.236764 6.623738 13.388184 4.230548 10.841666 32 H 4.831102 4.224017 4.836660 5.693118 5.969613 33 H 3.243410 3.829485 6.113349 4.585539 3.882357 34 H 2.647159 4.489190 5.156157 5.921547 4.135071 35 H 6.336575 4.874082 5.750357 4.904306 6.507977 36 H 6.022252 5.793402 4.349363 6.405499 6.493236 37 H 6.910321 4.662611 5.961455 5.391953 7.551031 38 H 3.710268 5.646779 5.099120 5.568587 3.194215 39 H 4.615779 7.252682 3.371002 7.380101 4.214208 40 H 4.697758 8.506254 2.160709 9.964709 6.002200 41 H 5.603585 9.413110 2.143075 9.806596 5.336327 42 H 1.080393 6.910546 4.872105 8.184730 3.148066 43 H 7.604672 1.079786 9.805192 2.944075 8.506673 44 H 3.132450 8.544973 5.901614 8.591481 1.080254 45 H 9.156178 2.749304 11.340014 2.161333 9.637368 46 H 7.197620 4.021167 8.793284 2.144979 6.898958 47 H 10.864992 5.081479 13.177746 3.404590 10.970231 48 H 9.296385 5.885196 11.079618 3.404220 8.682553 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807076 6.140803 8.074822 7.519125 8.387941 33 H 5.726469 4.789516 6.796206 6.025001 6.925620 34 H 6.987006 6.324527 8.191617 7.632519 8.477410 35 H 6.201697 4.737543 7.149403 5.917431 7.029271 36 H 7.666863 6.402976 8.731531 7.639926 8.721939 37 H 6.497234 5.641539 7.608500 6.888028 7.781212 38 H 6.926310 5.151249 7.762759 6.223300 7.459259 39 H 8.772867 6.957397 9.651403 8.028805 9.322647 40 H 11.143017 10.193587 12.371238 11.519799 12.545804 41 H 11.188288 9.440387 12.115178 10.514592 11.810767 42 H 9.238877 8.418553 10.348220 9.620554 10.522987 43 H 2.934097 4.300163 4.263567 5.301775 5.288124 44 H 9.792569 8.146888 10.498640 8.976813 10.127109 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238675 3.322193 0.000000 34 H 9.841008 2.599028 1.779351 0.000000 35 H 8.278151 3.058740 4.261120 4.720139 0.000000 36 H 10.008274 2.496809 4.737949 4.537813 1.776506 37 H 9.099730 2.478568 4.893219 4.857093 1.774729 38 H 8.624227 4.034607 2.557307 3.475643 3.466684 39 H 10.472419 4.285730 4.507759 4.622763 3.501518 40 H 13.904316 4.514568 6.141124 4.681933 6.487685 41 H 12.955625 5.777886 6.575282 6.168785 5.545227 42 H 11.801526 4.751556 3.639215 2.544060 6.733978 43 H 6.629021 5.160646 4.661164 5.263412 5.932401 44 H 11.108699 6.907198 4.771601 5.186598 7.116730 45 H 4.584773 6.835427 5.986963 7.042456 6.638843 46 H 4.601056 5.573712 4.243885 5.789899 3.927045 47 H 2.673484 8.952194 7.713023 9.051023 8.152402 48 H 2.675298 8.048720 6.475241 8.136744 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807580 0.000000 39 H 3.114235 4.662237 2.413468 0.000000 40 H 5.007799 6.207902 6.026137 4.947820 0.000000 41 H 4.500261 6.268694 4.752597 2.497633 4.296163 42 H 6.248663 7.041148 4.525494 5.267080 4.289677 43 H 6.833333 5.630718 6.634474 8.310799 9.344193 44 H 7.180145 8.307864 3.719385 4.592573 6.800147 45 H 7.953072 6.665730 7.481882 9.286308 11.196324 46 H 5.601852 5.076279 4.192788 5.928574 9.423347 47 H 9.703386 8.498858 8.809565 10.713108 13.283096 48 H 7.904872 7.330871 6.277344 7.993157 11.847283 41 42 43 44 45 41 H 0.000000 42 H 6.055428 0.000000 43 H 10.456082 7.579719 0.000000 44 H 5.570298 4.163438 9.350167 0.000000 45 H 11.633147 9.333776 2.299873 10.315985 0.000000 46 H 8.415268 7.800379 4.763203 7.314226 4.292755 47 H 13.169175 11.201625 4.722877 11.469336 2.457479 48 H 10.449393 9.982949 6.317880 8.883876 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832996 0.0629035 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6418600875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5996891360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000211 -0.000002014 -0.000001147 2 9 0.000000094 -0.000001161 -0.000000334 3 9 0.000000071 0.000000845 -0.000000252 4 8 -0.000000086 0.000001085 0.000000314 5 7 0.000000090 -0.000000542 0.000001548 6 7 -0.000000019 -0.000000155 -0.000000829 7 7 0.000000070 0.000000362 0.000001739 8 7 0.000000212 -0.000000660 0.000002876 9 7 0.000000002 0.000000960 0.000000377 10 6 0.000000108 0.000000074 -0.000000212 11 6 0.000000077 -0.000000326 -0.000001026 12 6 0.000000038 -0.000000845 0.000000850 13 6 0.000000040 0.000000450 0.000000044 14 6 -0.000000051 0.000000621 -0.000001673 15 6 0.000000012 -0.000000489 -0.000000922 16 6 -0.000000146 -0.000000390 -0.000000295 17 6 -0.000000193 0.000001194 -0.000000089 18 6 0.000000089 -0.000000856 -0.000000737 19 6 0.000000024 -0.000000089 -0.000000325 20 6 -0.000000066 0.000001310 0.000000006 21 6 -0.000000152 -0.000000483 0.000002372 22 6 0.000000073 -0.000001596 -0.000000967 23 6 -0.000000160 0.000000787 -0.000000250 24 6 0.000000080 -0.000000358 -0.000000445 25 6 -0.000000260 0.000000114 0.000002738 26 6 -0.000000002 -0.000000851 -0.000000608 27 6 -0.000000057 0.000000579 -0.000000198 28 6 0.000000101 -0.000000568 -0.000000341 29 6 -0.000000246 0.000001009 -0.000000070 30 6 -0.000000071 0.000000323 -0.000000000 31 6 0.000000011 0.000001177 0.000000024 32 1 0.000000038 -0.000000740 -0.000001298 33 1 0.000000045 -0.000000686 0.000000802 34 1 0.000000123 -0.000001439 0.000000510 35 1 -0.000000090 0.000001163 -0.000001469 36 1 -0.000000080 0.000000925 -0.000001768 37 1 -0.000000028 0.000000392 -0.000002414 38 1 -0.000000053 0.000000895 0.000000996 39 1 -0.000000155 0.000001666 0.000000169 40 1 0.000000048 -0.000000699 -0.000000492 41 1 -0.000000117 0.000002063 0.000000102 42 1 0.000000235 -0.000001598 0.000001759 43 1 0.000000180 -0.000002332 -0.000001028 44 1 -0.000000097 0.000000718 0.000003301 45 1 0.000000118 -0.000001563 -0.000001060 46 1 -0.000000043 0.000000977 -0.000000024 47 1 0.000000091 -0.000000907 -0.000000597 48 1 -0.000000114 0.000001659 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000778 RMS 0.000000178 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= 1.18D-11 DEPred=-2.14D-11 R=-5.53D-01 Trust test=-5.53D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.60831798D-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= 2.96486171D-03 Quartic linear search produced a step of -0.50131. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 -0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 -0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 A1 1.56039 0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87667 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26905 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 0.00000 -0.00000 1.90161 A11 1.93008 0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92250 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 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-0.00000 -0.00000 -3.12981 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02599 D103 0.00997 -0.00000 -0.00000 0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13166 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 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 0.000014 0.000004 NO Predicted change in Energy=-5.179813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716869 2.594898 2 9 0 -3.549011 -0.961910 1.776663 3 9 0 -6.994117 -0.947346 -1.385855 4 8 0 -0.814751 0.224919 -1.275973 5 7 0 -2.101894 2.015405 0.698679 6 7 0 1.550926 -1.060923 0.252293 7 7 0 -1.836165 2.723543 -0.423182 8 7 0 -3.642086 3.569131 0.631565 9 7 0 8.616238 1.014776 -1.665545 10 6 0 -1.510496 -0.227566 -0.142382 11 6 0 -0.881038 -1.589892 0.279223 12 6 0 -1.350832 0.812432 0.994248 13 6 0 -2.997674 -0.432039 -0.467439 14 6 0 -0.814499 -2.562931 -0.902285 15 6 0 0.484312 -1.420839 0.894336 16 6 0 -3.942819 -0.785196 0.493558 17 6 0 -3.470379 -0.263525 -1.768778 18 6 0 2.651574 -0.990974 1.079625 19 6 0 -5.287141 -0.963915 0.218989 20 6 0 -4.810645 -0.433395 -2.097491 21 6 0 -3.185554 2.525984 1.302913 22 6 0 2.407049 -1.309678 2.386695 23 6 0 -5.697947 -0.780522 -1.092136 24 6 0 3.945295 -0.575425 0.504096 25 6 0 -2.786425 3.642801 -0.416311 26 6 0 5.143789 -0.717365 1.213516 27 6 0 3.977998 -0.023371 -0.781860 28 6 0 6.346646 -0.308192 0.660813 29 6 0 5.176099 0.387218 -1.344899 30 6 0 6.366437 0.247987 -0.623227 31 6 0 7.610784 0.671991 -1.200508 32 1 0 -1.537709 -2.008214 1.047579 33 1 0 -0.294334 1.072304 1.085269 34 1 0 -1.710233 0.424354 1.946361 35 1 0 -0.148927 -2.172590 -1.672742 36 1 0 -1.807667 -2.710419 -1.333195 37 1 0 -0.435148 -3.531230 -0.567376 38 1 0 -0.997078 1.175208 -1.371427 39 1 0 -2.754337 0.001206 -2.537031 40 1 0 -5.985198 -1.234286 1.000768 41 1 0 -5.166158 -0.300228 -3.111861 42 1 0 -3.593524 2.113617 2.214376 43 1 0 3.090658 -1.315287 3.222510 44 1 0 -2.856854 4.391248 -1.192079 45 1 0 5.146234 -1.162931 2.202313 46 1 0 3.049892 0.079726 -1.331651 47 1 0 7.271344 -0.422555 1.214915 48 1 0 5.194708 0.816581 -2.340197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443016 0.000000 3 F 8.743277 4.676589 0.000000 4 O 4.605399 4.266535 6.290535 0.000000 5 N 5.066725 3.481465 6.087447 2.960038 0.000000 6 N 2.560455 5.323801 8.701390 3.096032 4.796472 7 N 5.960370 4.621226 6.403642 2.830841 1.353013 8 N 7.148899 4.674425 5.975337 4.776639 2.188782 9 N 9.351760 12.796459 15.735671 9.472022 11.021305 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123262 6.368287 2.390934 3.829438 12 C 3.658202 2.931288 6.372469 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855211 14 C 3.924391 4.149408 6.405593 2.812784 5.018130 15 C 1.746808 4.154131 7.832647 3.017669 4.305173 16 C 5.227562 1.353762 3.587325 3.733146 3.357744 17 C 6.243761 3.614426 3.609843 2.744776 3.626929 18 C 2.535818 6.239708 9.955895 4.363788 5.637277 19 C 6.533471 2.333978 2.342982 4.863179 4.387739 20 C 7.389975 4.108542 2.353320 4.132244 4.599187 21 C 5.931054 3.538636 5.813660 4.191211 1.341681 22 C 1.716823 5.997310 10.136338 5.113719 5.851166 23 C 7.488399 3.588989 1.339461 4.989019 4.894469 24 C 3.983694 7.611400 11.107698 5.144631 6.581698 25 C 7.093358 5.156940 6.301915 4.038370 2.088110 26 C 4.710919 8.714454 12.415248 6.526075 7.760993 27 C 4.967476 8.005171 11.027504 4.824546 6.581314 28 C 6.084588 9.979804 13.511969 7.437806 8.762326 29 C 6.286457 9.364392 12.243239 5.993445 7.732812 30 C 6.762838 10.273238 13.435580 7.210830 8.751218 31 C 8.194578 11.665084 14.695568 8.437725 9.987381 32 H 2.779035 2.381522 6.067901 3.302794 4.077934 33 H 3.339734 3.899868 7.421087 2.562100 2.075130 34 H 3.327057 2.309032 6.395674 3.350387 2.059502 35 H 4.385495 4.992466 6.959896 2.519682 5.193940 36 H 4.792732 3.969984 5.478180 3.099253 5.152522 37 H 3.834295 4.668197 7.096931 3.841207 5.928414 38 H 5.211144 4.581496 6.361597 0.972319 2.492366 39 H 6.448620 4.490774 4.494517 2.324287 3.866846 40 H 6.940279 2.571228 2.606957 5.834925 5.072652 41 H 8.342759 5.191403 2.596015 4.751948 5.410368 42 H 5.805451 3.106838 5.821958 4.844718 2.128836 43 H 2.454235 6.804450 11.093921 6.153113 6.665270 44 H 8.042138 6.160261 6.756854 4.640637 3.128827 45 H 4.446119 8.707977 12.661340 7.039740 8.055935 46 H 4.891283 7.368320 10.096530 3.867770 5.866002 47 H 6.788082 10.848342 14.510092 8.485793 9.698852 48 H 7.106960 9.826708 12.352718 6.131577 7.994520 6 7 8 9 10 6 N 0.000000 7 N 5.123557 0.000000 8 N 6.967685 2.255850 0.000000 9 N 7.609551 10.663775 12.730592 0.000000 10 C 3.197273 2.982273 4.422395 10.315725 0.000000 11 C 2.488973 4.473406 5.862001 10.038161 1.558814 12 C 3.532727 2.428374 3.602885 10.317846 1.548875 13 C 4.647932 3.362850 4.199100 11.764850 1.535959 14 C 3.030564 5.405567 6.924604 10.115402 2.552606 15 C 1.295926 4.929135 6.480433 8.866422 2.545180 16 C 5.505949 4.194002 4.366881 12.869792 2.575183 17 C 5.471204 3.661128 4.525526 12.154466 2.547077 18 C 1.378694 6.016300 7.784952 6.865581 4.404420 19 C 6.838837 5.091068 4.839932 14.169356 3.864693 20 C 6.810644 4.649420 4.983322 13.511661 3.841328 21 C 6.033568 2.199837 1.321850 12.262862 3.532241 22 C 2.313115 6.493624 7.967140 7.770314 4.786895 23 C 7.377823 5.257312 5.110498 14.437721 4.329266 24 C 2.456036 6.720737 8.646499 5.390158 5.504960 25 C 6.433092 1.322148 1.354853 11.768086 4.084455 26 C 3.735057 7.952257 9.793076 4.831895 6.808662 27 C 2.834901 6.440395 8.542221 4.834451 5.529394 28 C 4.871593 8.793455 10.714908 3.509022 7.898500 29 C 4.217821 7.448478 9.580782 3.511581 6.821625 30 C 5.066451 8.570360 10.619559 2.595381 7.905911 31 C 6.468037 9.698347 11.763375 1.159612 9.226406 32 H 3.327087 4.964045 5.975639 10.936278 2.141835 33 H 2.941002 2.716479 4.200886 9.325695 2.162368 34 H 3.963720 3.304068 3.917955 10.955842 2.197212 35 H 2.798404 5.327316 7.104882 9.326707 2.824711 36 H 4.063835 5.509708 6.830675 11.074536 2.769640 37 H 3.273953 6.411383 7.882705 10.188216 3.500170 38 H 3.758867 2.000144 4.091321 9.619153 1.934405 39 H 5.238677 3.566864 4.853678 11.448878 2.708103 40 H 7.575186 5.908174 5.357173 15.012310 4.726864 41 H 7.550855 5.240328 5.595353 13.920327 4.710303 42 H 6.355536 3.227542 2.150854 12.858442 3.921026 43 H 3.355244 7.340082 8.712083 7.736557 5.803124 44 H 7.158275 2.101011 2.148986 11.968984 4.924224 45 H 4.091359 8.411409 10.104169 5.634152 7.119308 46 H 2.461068 5.629266 7.798252 5.654204 4.722915 47 H 5.835866 9.773843 11.635154 3.488798 8.888250 48 H 4.850070 7.532903 9.720948 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081566 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173007 3.085693 1.393390 3.859418 4.490452 17 C 3.557842 3.644787 1.394750 3.618256 4.906234 18 C 3.671335 4.390765 5.883861 4.291000 2.217237 19 C 4.450755 4.387592 2.448620 4.880434 5.828769 20 C 4.735828 4.804294 2.438019 4.683228 6.161383 21 C 4.826921 2.529375 3.452440 6.031737 5.404837 22 C 3.915543 4.534748 6.174736 4.771416 2.436475 23 C 5.073294 5.078180 2.793414 5.202027 6.525060 24 C 4.936922 5.496849 7.012079 5.346375 3.584050 25 C 5.612071 3.472980 4.080632 6.529608 6.168952 26 C 6.158957 6.675962 8.318079 6.586648 4.723080 27 C 5.214415 5.678869 6.994703 5.425117 4.119271 28 C 7.350359 7.785765 9.413001 7.668710 5.971555 29 C 6.575382 6.946456 8.261458 6.692276 5.504190 30 C 7.531143 7.905129 9.390062 7.716539 6.299791 31 C 8.911608 9.227526 10.690914 9.029898 7.717183 32 H 1.093884 2.827333 2.628898 2.152375 2.111176 33 H 2.842748 1.091791 3.461502 4.175629 2.618875 34 H 2.743009 1.089171 2.866591 4.223861 3.054099 35 H 2.164646 4.179446 3.549314 1.090393 2.748820 36 H 2.171201 4.246901 2.712317 1.092620 3.446459 37 H 2.164334 4.705799 4.022625 1.092554 2.726859 38 H 3.222404 2.419332 2.720812 3.771885 3.750688 39 H 3.737931 3.885594 2.128408 3.606961 4.928016 40 H 5.167159 5.066206 3.424111 5.667719 6.473074 41 H 5.614707 5.714443 3.422377 5.379497 7.016637 42 H 4.981804 2.865565 3.745335 6.269503 5.555505 43 H 4.951031 5.405476 7.173816 5.815565 3.496365 44 H 6.468586 4.456013 4.879449 7.253675 7.021173 45 H 6.341023 6.897343 8.601454 6.865047 4.848797 46 H 4.564510 5.031206 6.130401 4.701224 3.713343 47 H 8.288518 8.712968 10.405918 8.628128 6.867543 48 H 7.040396 7.345927 8.495963 7.042674 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791236 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755072 1.390404 8.129556 2.423753 0.000000 21 C 3.491764 4.159059 6.818424 4.215561 4.791826 22 C 6.646795 7.273689 1.367406 8.001192 8.542301 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890909 7.762438 1.475678 9.245003 9.135366 25 C 4.666076 4.190029 7.299420 5.280059 4.851722 26 C 9.115338 9.127099 2.510762 10.481135 10.494483 27 C 8.058934 7.517314 2.482092 9.366383 8.896025 28 C 10.301873 10.113302 3.780892 11.660625 11.493871 29 C 9.375988 8.681286 3.761776 10.665398 10.048625 30 C 10.420913 9.916495 4.270238 11.746656 11.294463 31 C 11.767710 11.135093 5.705981 13.078518 12.502734 32 H 2.754499 3.835494 4.311137 3.979367 4.804543 33 H 4.136650 4.474068 3.596598 5.461205 5.726618 34 H 2.925421 4.168158 4.666878 4.207776 5.167303 35 H 4.583813 3.832205 4.100555 5.607209 4.993679 36 H 3.406227 2.990256 5.353786 4.191216 3.845369 37 H 4.579305 4.618862 4.323583 5.545386 5.575196 38 H 3.999843 2.888781 4.900272 5.050734 4.202150 39 H 3.348938 1.083056 6.579400 3.865514 2.147202 40 H 2.151803 3.864851 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897338 3.398482 1.083084 42 H 3.389150 4.640203 7.065932 4.039940 5.153722 43 H 7.562934 8.310617 2.211318 8.906858 9.566124 44 H 5.551240 4.730318 8.029428 6.047742 5.283394 45 H 9.255993 9.530189 2.741044 10.622076 10.870141 46 H 7.278563 6.543915 2.668203 8.543992 7.914407 47 H 11.243190 11.149543 4.656573 12.609540 12.527833 48 H 9.700013 8.750822 4.629251 10.935665 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867612 0.000000 23 C 4.793888 8.835906 0.000000 24 C 7.817022 2.539588 9.776611 0.000000 25 C 2.088616 7.704289 5.338491 7.997289 0.000000 26 C 8.938974 3.035940 11.084370 1.399933 9.195417 27 C 7.884286 3.763271 9.710482 1.399827 7.702718 28 C 9.965323 4.416114 12.180646 2.421252 10.009172 29 C 9.027872 4.946907 10.939487 2.420815 8.652334 30 C 10.006988 5.211785 12.117222 2.794780 9.764346 31 C 11.236784 6.623737 13.388198 4.230548 10.841708 32 H 4.831101 4.224015 4.836650 5.693118 5.969609 33 H 3.243410 3.829494 6.113353 4.585545 3.882360 34 H 2.647157 4.489185 5.156166 5.921544 4.135070 35 H 6.336578 4.874081 5.750355 4.904305 6.507979 36 H 6.022254 5.793401 4.349355 6.405498 6.493230 37 H 6.910322 4.662608 5.961444 5.391949 7.551029 38 H 3.710271 5.646790 5.099122 5.568604 3.194217 39 H 4.615801 7.252683 3.371002 7.380110 4.214225 40 H 4.697758 8.506250 2.160709 9.964711 6.002186 41 H 5.603615 9.413107 2.143075 9.806602 5.336346 42 H 1.080393 6.910537 4.872131 8.184729 3.148067 43 H 7.604672 1.079786 9.805188 2.944074 8.506689 44 H 3.132450 8.544990 5.901610 8.591511 1.080254 45 H 9.156183 2.749302 11.340012 2.161333 9.637392 46 H 7.197630 4.021168 8.793297 2.144979 6.898981 47 H 10.865005 5.081478 13.177751 3.404590 10.970266 48 H 9.296402 5.885196 11.079636 3.404221 8.682589 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519127 8.387941 33 H 5.726478 4.789519 6.796215 6.025006 6.925628 34 H 6.987003 6.324526 8.191615 7.632519 8.477410 35 H 6.201694 4.737544 7.149400 5.917432 7.029270 36 H 7.666860 6.402978 8.731528 7.639927 8.721938 37 H 6.497227 5.641537 7.608492 6.888025 7.781206 38 H 6.926328 5.151269 7.762780 6.223323 7.459283 39 H 8.772876 6.957411 9.651416 8.028824 9.322664 40 H 11.143017 10.193594 12.371241 11.519809 12.545811 41 H 11.188293 9.440400 12.115188 10.514610 11.810782 42 H 9.238875 8.418556 10.348221 9.620560 10.522993 43 H 2.934095 4.300162 4.263565 5.301775 5.288123 44 H 9.792604 8.146922 10.498683 8.976855 10.127156 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238684 3.322197 0.000000 34 H 9.841009 2.599031 1.779351 0.000000 35 H 8.278149 3.058740 4.261115 4.720138 0.000000 36 H 10.008273 2.496809 4.737946 4.537816 1.776506 37 H 9.099723 2.478568 4.893219 4.857094 1.774729 38 H 8.624253 4.034607 2.557302 3.475642 3.466685 39 H 10.472439 4.285719 4.507763 4.622770 3.501506 40 H 13.904324 4.514567 6.141126 4.681939 6.487691 41 H 12.955644 5.777872 6.575288 6.168796 5.545215 42 H 11.801535 4.751556 3.639213 2.544057 6.733981 43 H 6.629019 5.160644 4.661175 5.263408 5.932400 44 H 11.108752 6.907194 4.771605 5.186597 7.116731 45 H 4.584772 6.835423 5.986972 7.042452 6.638839 46 H 4.601056 5.573716 4.243885 5.789898 3.927048 47 H 2.673484 8.952191 7.713034 9.051022 8.152398 48 H 2.675298 8.048723 6.475245 8.136746 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807580 0.000000 39 H 3.114212 4.662219 2.413477 0.000000 40 H 5.007806 6.207905 6.026136 4.947820 0.000000 41 H 4.500237 6.268671 4.752604 2.497633 4.296163 42 H 6.248669 7.041149 4.525497 5.267104 4.289686 43 H 6.833332 5.630714 6.634486 8.310802 9.344188 44 H 7.180137 8.307862 3.719387 4.592589 6.800128 45 H 7.953067 6.665721 7.481898 9.286313 11.196320 46 H 5.601856 5.076281 4.192807 5.928590 9.423357 47 H 9.703382 8.498849 8.809587 10.713121 13.283097 48 H 7.904874 7.330869 6.277368 7.993179 11.847296 41 42 43 44 45 41 H 0.000000 42 H 6.055463 0.000000 43 H 10.456080 7.579710 0.000000 44 H 5.570313 4.163438 9.350189 0.000000 45 H 11.633148 9.333771 2.299871 10.316017 0.000000 46 H 8.415283 7.800384 4.763203 7.314256 4.292755 47 H 13.169184 11.201627 4.722874 11.469381 2.457479 48 H 10.449415 9.982958 6.317879 8.883922 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409814340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988104982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000001 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2801 2460. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000165 -0.000001890 -0.000001160 2 9 0.000000149 -0.000001300 -0.000000446 3 9 -0.000000028 0.000000972 -0.000000222 4 8 0.000000097 0.000001032 0.000000409 5 7 -0.000000019 -0.000000544 0.000001426 6 7 -0.000000007 -0.000000145 -0.000000785 7 7 -0.000000086 0.000000142 0.000001965 8 7 0.000000022 -0.000000510 0.000002856 9 7 -0.000000027 0.000001223 0.000000305 10 6 0.000000043 0.000000103 -0.000000112 11 6 0.000000000 -0.000000341 -0.000000964 12 6 -0.000000008 -0.000000803 0.000000813 13 6 -0.000000063 0.000000577 -0.000000013 14 6 -0.000000028 0.000000610 -0.000001697 15 6 -0.000000017 -0.000000654 -0.000001004 16 6 -0.000000035 -0.000000217 -0.000000299 17 6 -0.000000088 0.000000938 -0.000000073 18 6 0.000000125 -0.000000799 -0.000000760 19 6 0.000000057 -0.000000205 -0.000000315 20 6 -0.000000055 0.000001470 0.000000015 21 6 0.000000076 -0.000000773 0.000002248 22 6 0.000000086 -0.000001659 -0.000000979 23 6 -0.000000152 0.000000704 -0.000000221 24 6 0.000000001 -0.000000375 -0.000000545 25 6 0.000000020 0.000000209 0.000002766 26 6 0.000000059 -0.000000846 -0.000000639 27 6 -0.000000007 0.000000502 -0.000000187 28 6 0.000000097 -0.000000450 -0.000000472 29 6 -0.000000064 0.000000944 0.000000062 30 6 -0.000000021 0.000000469 -0.000000133 31 6 -0.000000178 0.000000779 0.000000246 32 1 0.000000017 -0.000000721 -0.000001265 33 1 0.000000037 -0.000000686 0.000000839 34 1 0.000000165 -0.000001504 0.000000445 35 1 -0.000000091 0.000001161 -0.000001460 36 1 -0.000000053 0.000000917 -0.000001745 37 1 -0.000000016 0.000000395 -0.000002391 38 1 -0.000000160 0.000000912 0.000000846 39 1 -0.000000125 0.000001794 0.000000241 40 1 0.000000036 -0.000000712 -0.000000490 41 1 -0.000000155 0.000002161 0.000000120 42 1 0.000000145 -0.000001599 0.000001736 43 1 0.000000162 -0.000002277 -0.000001012 44 1 -0.000000071 0.000000800 0.000003298 45 1 0.000000119 -0.000001517 -0.000001027 46 1 -0.000000052 0.000000921 -0.000000022 47 1 0.000000049 -0.000000830 -0.000000588 48 1 -0.000000120 0.000001623 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000065 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -2.46D-11 DEPred=-5.18D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.89153586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83083 0.00000 0.00000 -0.00002 -0.00002 -2.83085 D6 -0.74547 -0.00000 0.00000 -0.00002 -0.00002 -0.74549 D7 1.36993 -0.00000 0.00000 -0.00002 -0.00002 1.36991 D8 3.03581 -0.00000 0.00000 0.00000 0.00000 3.03581 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03239 0.00000 0.00000 0.00002 0.00002 -1.03237 D11 1.05127 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0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 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=-2.744767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716867 2.594895 2 9 0 -3.549016 -0.961871 1.776661 3 9 0 -6.994108 -0.947353 -1.385872 4 8 0 -0.814746 0.224931 -1.275973 5 7 0 -2.101903 2.015405 0.698689 6 7 0 1.550927 -1.060919 0.252292 7 7 0 -1.836203 2.723539 -0.423181 8 7 0 -3.642103 3.569125 0.631605 9 7 0 8.616246 1.014757 -1.665548 10 6 0 -1.510493 -0.227557 -0.142385 11 6 0 -0.881038 -1.589884 0.279221 12 6 0 -1.350828 0.812438 0.994247 13 6 0 -2.997670 -0.432030 -0.467445 14 6 0 -0.814500 -2.562926 -0.902286 15 6 0 0.484313 -1.420834 0.894334 16 6 0 -3.942820 -0.785173 0.493552 17 6 0 -3.470369 -0.263540 -1.768789 18 6 0 2.651576 -0.990972 1.079624 19 6 0 -5.287141 -0.963897 0.218980 20 6 0 -4.810633 -0.433415 -2.097506 21 6 0 -3.185550 2.525983 1.302948 22 6 0 2.407050 -1.309677 2.386694 23 6 0 -5.697940 -0.780525 -1.092150 24 6 0 3.945297 -0.575426 0.504095 25 6 0 -2.786468 3.642792 -0.416292 26 6 0 5.143791 -0.717362 1.213519 27 6 0 3.978004 -0.023380 -0.781863 28 6 0 6.346649 -0.308194 0.660815 29 6 0 5.176106 0.387206 -1.344903 30 6 0 6.366442 0.247978 -0.623228 31 6 0 7.610790 0.671978 -1.200509 32 1 0 -1.537711 -2.008203 1.047577 33 1 0 -0.294331 1.072319 1.085258 34 1 0 -1.710215 0.424354 1.946363 35 1 0 -0.148929 -2.172586 -1.672744 36 1 0 -1.807669 -2.710414 -1.333194 37 1 0 -0.435149 -3.531224 -0.567374 38 1 0 -0.997089 1.175216 -1.371435 39 1 0 -2.754324 0.001180 -2.537043 40 1 0 -5.985201 -1.234255 1.000761 41 1 0 -5.166141 -0.300264 -3.111880 42 1 0 -3.593496 2.113617 2.214422 43 1 0 3.090658 -1.315288 3.222509 44 1 0 -2.856918 4.391234 -1.192063 45 1 0 5.146233 -1.162922 2.202318 46 1 0 3.049898 0.079716 -1.331657 47 1 0 7.271345 -0.422555 1.214919 48 1 0 5.194717 0.816563 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443028 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605401 4.266534 6.290536 0.000000 5 N 5.066725 3.481427 6.087446 2.960044 0.000000 6 N 2.560455 5.323808 8.701386 3.096032 4.796478 7 N 5.960381 4.621178 6.403609 2.830843 1.353013 8 N 7.148891 4.674371 5.975343 4.776655 2.188781 9 N 9.351761 12.796463 15.735668 9.472022 11.021326 10 C 3.851077 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123273 6.368281 2.390937 3.829435 12 C 3.658201 2.931275 6.372476 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855207 14 C 3.924389 4.149423 6.405583 2.812791 5.018131 15 C 1.746809 4.154141 7.832643 3.017670 4.305174 16 C 5.227568 1.353762 3.587325 3.733146 3.357721 17 C 6.243757 3.614425 3.609843 2.744777 3.626946 18 C 2.535818 6.239715 9.955892 4.363788 5.637284 19 C 6.533475 2.333978 2.342982 4.863179 4.387722 20 C 7.389970 4.108542 2.353320 4.132245 4.599200 21 C 5.931041 3.538593 5.813685 4.191227 1.341681 22 C 1.716823 5.997318 10.136336 5.113719 5.851169 23 C 7.488399 3.588989 1.339461 4.989020 4.894467 24 C 3.983695 7.611405 11.107695 5.144631 6.581710 25 C 7.093362 5.156884 6.301885 4.038380 2.088110 26 C 4.710919 8.714459 12.415245 6.526075 7.761001 27 C 4.967477 8.005176 11.027502 4.824547 6.581333 28 C 6.084588 9.979809 13.511967 7.437805 8.762338 29 C 6.286458 9.364396 12.243236 5.993446 7.732833 30 C 6.762838 10.273242 13.435577 7.210830 8.751236 31 C 8.194578 11.665088 14.695565 8.437725 9.987400 32 H 2.779035 2.381537 6.067895 3.302795 4.077922 33 H 3.339748 3.899864 7.421090 2.562091 2.075130 34 H 3.327041 2.309027 6.395694 3.350386 2.059503 35 H 4.385495 4.992477 6.959883 2.519688 5.193946 36 H 4.792729 3.969999 5.478167 3.099262 5.152522 37 H 3.834290 4.668216 7.096920 3.841212 5.928412 38 H 5.211156 4.581482 6.361583 0.972319 2.492377 39 H 6.448613 4.490774 4.494517 2.324289 3.866874 40 H 6.940285 2.571228 2.606957 5.834925 5.072627 41 H 8.342753 5.191402 2.596015 4.751949 5.410389 42 H 5.805426 3.106806 5.822011 4.844734 2.128836 43 H 2.454235 6.804457 11.093920 6.153113 6.665273 44 H 8.042147 6.160200 6.756805 4.640645 3.128827 45 H 4.446119 8.707983 12.661338 7.039739 8.055938 46 H 4.891284 7.368325 10.096528 3.867772 5.866025 47 H 6.788082 10.848347 14.510090 8.485792 9.698862 48 H 7.106961 9.826712 12.352716 6.131579 7.994544 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663822 12.730626 0.000000 10 C 3.197273 2.982264 4.422399 10.315726 0.000000 11 C 2.488973 4.473402 5.861998 10.038162 1.558814 12 C 3.532725 2.428374 3.602884 10.317849 1.548875 13 C 4.647930 3.362823 4.199100 11.764850 1.535959 14 C 3.030565 5.405565 6.924608 10.115402 2.552608 15 C 1.295926 4.929145 6.480434 8.866422 2.545181 16 C 5.505951 4.193959 4.366852 12.869794 2.575183 17 C 5.471197 3.661120 4.525561 12.154463 2.547077 18 C 1.378694 6.016326 7.784960 6.865582 4.404421 19 C 6.838837 5.091024 4.839906 14.169357 3.864693 20 C 6.810636 4.649404 4.983355 13.511658 3.841329 21 C 6.033569 2.199838 1.321850 12.262877 3.532249 22 C 2.313115 6.493645 7.967138 7.770314 4.786895 23 C 7.377820 5.257280 5.110504 14.437720 4.329266 24 C 2.456037 6.720771 8.646514 5.390157 5.504961 25 C 6.433109 1.322148 1.354853 11.768139 4.084451 26 C 3.735058 7.952289 9.793086 4.831895 6.808661 27 C 2.834901 6.440436 8.542248 4.834451 5.529395 28 C 4.871594 8.793493 10.714925 3.509022 7.898500 29 C 4.217821 7.448523 9.580814 3.511581 6.821626 30 C 5.066451 8.570403 10.619585 2.595381 7.905912 31 C 6.468037 9.698393 11.763405 1.159612 9.226407 32 H 3.327088 4.964031 5.975623 10.936278 2.141833 33 H 2.941005 2.716484 4.200883 9.325697 2.162367 34 H 3.963705 3.304068 3.917954 10.955833 2.197212 35 H 2.798407 5.327320 7.104895 9.326709 2.824712 36 H 4.063837 5.509699 6.830680 11.074537 2.769643 37 H 3.273952 6.411381 7.882706 10.188213 3.500171 38 H 3.758880 2.000150 4.091340 9.619172 1.934404 39 H 5.238667 3.566874 4.853731 11.448873 2.708104 40 H 7.575189 5.908124 5.357130 15.012312 4.726864 41 H 7.550845 5.240322 5.595403 13.920322 4.710303 42 H 6.355527 3.227543 2.150854 12.858439 3.921037 43 H 3.355244 7.340105 8.712080 7.736558 5.803124 44 H 7.158298 2.101010 2.148986 11.969055 4.924217 45 H 4.091361 8.411436 10.104171 5.634152 7.119308 46 H 2.461067 5.629308 7.798285 5.654204 4.722917 47 H 5.835867 9.773880 11.635167 3.488798 8.888249 48 H 4.850069 7.532952 9.720988 3.493037 7.133052 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081563 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173012 3.085689 1.393390 3.859424 4.490455 17 C 3.557832 3.644798 1.394750 3.618238 4.906227 18 C 3.671335 4.390764 5.883860 4.291001 2.217238 19 C 4.450756 4.387592 2.448620 4.880435 5.828771 20 C 4.735818 4.804305 2.438019 4.683209 6.161376 21 C 4.826919 2.529375 3.452453 6.031743 5.404832 22 C 3.915543 4.534746 6.174736 4.771415 2.436475 23 C 5.073289 5.078186 2.793414 5.202018 6.525057 24 C 4.936923 5.496850 7.012079 5.346376 3.584050 25 C 5.612067 3.472980 4.080613 6.529608 6.168959 26 C 6.158958 6.675960 8.318079 6.586650 4.723080 27 C 5.214415 5.678874 6.994703 5.425117 4.119271 28 C 7.350360 7.785765 9.413001 7.668712 5.971556 29 C 6.575382 6.946460 8.261458 6.692275 5.504191 30 C 7.531143 7.905131 9.390062 7.716539 6.299791 31 C 8.911608 9.227528 10.690914 9.029898 7.717183 32 H 1.093884 2.827328 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175633 2.618883 34 H 2.743001 1.089171 2.866602 4.223854 3.054085 35 H 2.164646 4.179447 3.549311 1.090393 2.748821 36 H 2.171201 4.246902 2.712316 1.092620 3.446459 37 H 2.164334 4.705797 4.022624 1.092554 2.726857 38 H 3.222408 2.419337 2.720801 3.771889 3.750698 39 H 3.737917 3.885608 2.128409 3.606936 4.928005 40 H 5.167163 5.066203 3.424111 5.667725 6.473079 41 H 5.614695 5.714456 3.422377 5.379473 7.016627 42 H 4.981802 2.865563 3.745362 6.269509 5.555493 43 H 4.951031 5.405475 7.173816 5.815564 3.496365 44 H 6.468582 4.456012 4.879422 7.253674 7.021183 45 H 6.341025 6.897339 8.601453 6.865050 4.848798 46 H 4.564510 5.031212 6.130401 4.701222 3.713342 47 H 8.288519 8.712966 10.405917 8.628131 6.867543 48 H 7.040395 7.345933 8.495964 7.042673 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791231 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390403 8.129550 2.423753 0.000000 21 C 3.491752 4.159102 6.818422 4.215559 4.791870 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890912 7.762434 1.475678 9.245005 9.135361 25 C 4.666031 4.190035 7.299442 5.280012 4.851720 26 C 9.115341 9.127095 2.510762 10.481136 10.494478 27 C 8.058937 7.517310 2.482092 9.366385 8.896021 28 C 10.301876 10.113298 3.780893 11.660627 11.493866 29 C 9.375990 8.681283 3.761776 10.665399 10.048621 30 C 10.420915 9.916491 4.270238 11.746657 11.294459 31 C 11.767711 11.135089 5.705981 13.078519 12.502730 32 H 2.754504 3.835483 4.311138 3.979368 4.804532 33 H 4.136649 4.474072 3.596605 5.461205 5.726623 34 H 2.925429 4.168176 4.666862 4.207789 5.167324 35 H 4.583816 3.832186 4.100557 5.607207 4.993659 36 H 3.406233 2.990236 5.353787 4.191216 3.845347 37 H 4.579313 4.618844 4.323581 5.545389 5.575176 38 H 3.999829 2.888775 4.900288 5.050720 4.202141 39 H 3.348938 1.083056 6.579391 3.865514 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398483 1.083084 42 H 3.389160 4.640259 7.065915 4.039965 5.153786 43 H 7.562938 8.310613 2.211318 8.906860 9.566120 44 H 5.551187 4.730312 8.029459 6.047682 5.283377 45 H 9.255996 9.530184 2.741045 10.622078 10.870136 46 H 7.278566 6.543912 2.668203 8.543993 7.914404 47 H 11.243192 11.149539 4.656573 12.609541 12.527829 48 H 9.700015 8.750819 4.629251 10.935666 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793912 8.835905 0.000000 24 C 7.817025 2.539588 9.776609 0.000000 25 C 2.088616 7.704304 5.338463 7.997321 0.000000 26 C 8.938971 3.035940 11.084368 1.399933 9.195446 27 C 7.884300 3.763272 9.710481 1.399827 7.702761 28 C 9.965325 4.416115 12.180644 2.421252 10.009209 29 C 9.027888 4.946908 10.939486 2.420815 8.652383 30 C 10.006998 5.211785 12.117220 2.794780 9.764391 31 C 11.236796 6.623737 13.388196 4.230547 10.841757 32 H 4.831089 4.224016 4.836644 5.693119 5.969593 33 H 3.243405 3.829504 6.113357 4.585549 3.882361 34 H 2.647157 4.489167 5.156185 5.921530 4.135070 35 H 6.336589 4.874082 5.750344 4.904308 6.507988 36 H 6.022263 5.793400 4.349343 6.405499 6.493226 37 H 6.910323 4.662605 5.961435 5.391948 7.551028 38 H 3.710290 5.646804 5.099110 5.568622 3.194230 39 H 4.615855 7.252676 3.371002 7.380103 4.214256 40 H 4.697740 8.506255 2.160709 9.964714 6.002127 41 H 5.603670 9.413100 2.143075 9.806595 5.336359 42 H 1.080393 6.910511 4.872182 8.184716 3.148067 43 H 7.604660 1.079786 9.805187 2.944075 8.506705 44 H 3.132450 8.545013 5.901566 8.591554 1.080254 45 H 9.156172 2.749301 11.340011 2.161333 9.637414 46 H 7.197650 4.021169 8.793296 2.144979 6.899027 47 H 10.865002 5.081478 13.177749 3.404591 10.970301 48 H 9.296425 5.885197 11.079634 3.404221 8.682644 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722354 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074822 7.519128 8.387942 33 H 5.726480 4.789524 6.796218 6.025009 6.925630 34 H 6.986986 6.324517 8.191600 7.632511 8.477399 35 H 6.201699 4.737545 7.149404 5.917432 7.029272 36 H 7.666863 6.402978 8.731530 7.639928 8.721939 37 H 6.497228 5.641533 7.608492 6.888021 7.781203 38 H 6.926344 5.151289 7.762798 6.223343 7.459301 39 H 8.772869 6.957405 9.651409 8.028818 9.322658 40 H 11.143021 10.193597 12.371244 11.519811 12.545814 41 H 11.188286 9.440393 12.115181 10.514604 11.810776 42 H 9.238854 8.418556 10.348205 9.620561 10.522986 43 H 2.934095 4.300164 4.263566 5.301776 5.288124 44 H 9.792646 8.146977 10.498734 8.976919 10.127216 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238686 3.322202 0.000000 34 H 9.840999 2.599020 1.779351 0.000000 35 H 8.278151 3.058740 4.261118 4.720132 0.000000 36 H 10.008274 2.496808 4.737950 4.537815 1.776506 37 H 9.099720 2.478569 4.893223 4.857084 1.774729 38 H 8.624271 4.034606 2.557303 3.475648 3.466691 39 H 10.472434 4.285705 4.507767 4.622788 3.501479 40 H 13.904326 4.514571 6.141126 4.681950 6.487694 41 H 12.955638 5.777858 6.575294 6.168818 5.545189 42 H 11.801530 4.751544 3.639204 2.544055 6.733992 43 H 6.629020 5.160645 4.661186 5.263391 5.932401 44 H 11.108819 6.907176 4.771608 5.186597 7.116741 45 H 4.584772 6.835425 5.986975 7.042431 6.638846 46 H 4.601055 5.573717 4.243890 5.789893 3.927047 47 H 2.673484 8.952193 7.713036 9.051005 8.152403 48 H 2.675298 8.048723 6.475248 8.136741 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969462 4.807585 0.000000 39 H 3.114186 4.662193 2.413478 0.000000 40 H 5.007811 6.207913 6.026120 4.947820 0.000000 41 H 4.500210 6.268644 4.752597 2.497633 4.296163 42 H 6.248683 7.041149 4.525516 5.267164 4.289694 43 H 6.833330 5.630710 6.634501 8.310796 9.344193 44 H 7.180129 8.307860 3.719396 4.592611 6.800056 45 H 7.953070 6.665724 7.481913 9.286306 11.196324 46 H 5.601855 5.076275 4.192828 5.928584 9.423360 47 H 9.703385 8.498850 8.809604 10.713114 13.283100 48 H 7.904874 7.330864 6.277388 7.993174 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055537 0.000000 43 H 10.456074 7.579680 0.000000 44 H 5.570311 4.163439 9.350214 0.000000 45 H 11.633140 9.333741 2.299868 10.316051 0.000000 46 H 8.415276 7.800392 4.763205 7.314311 4.292755 47 H 13.169177 11.201605 4.722874 11.469431 2.457479 48 H 10.449409 9.982967 6.317881 8.883992 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410550915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988841346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000042 -0.000001738 -0.000001227 2 9 0.000000045 -0.000001325 -0.000000489 3 9 -0.000000186 0.000000937 -0.000000259 4 8 0.000000029 0.000000638 0.000000265 5 7 0.000000072 -0.000000514 0.000001806 6 7 0.000000108 -0.000000271 -0.000000647 7 7 -0.000000177 0.000000273 0.000002409 8 7 -0.000000076 -0.000000283 0.000002587 9 7 -0.000000288 0.000001188 0.000000448 10 6 -0.000000103 0.000000081 0.000000168 11 6 0.000000008 -0.000000123 -0.000001109 12 6 0.000000093 -0.000000621 0.000000593 13 6 -0.000000064 0.000000247 -0.000000240 14 6 -0.000000043 0.000000620 -0.000001713 15 6 0.000000114 -0.000000655 -0.000000953 16 6 0.000000141 -0.000000427 -0.000000218 17 6 0.000000011 0.000001336 0.000000218 18 6 -0.000000033 -0.000000626 -0.000000836 19 6 -0.000000019 -0.000000221 -0.000000392 20 6 -0.000000197 0.000001472 0.000000015 21 6 0.000000263 -0.000001338 0.000001632 22 6 0.000000252 -0.000001832 -0.000001029 23 6 0.000000127 0.000000777 -0.000000128 24 6 0.000000018 -0.000000317 -0.000000558 25 6 0.000000011 0.000000416 0.000002861 26 6 -0.000000007 -0.000000916 -0.000000852 27 6 -0.000000098 0.000000546 0.000000035 28 6 -0.000000112 -0.000000535 -0.000000303 29 6 -0.000000220 0.000000912 0.000000081 30 6 -0.000000188 0.000000458 -0.000000021 31 6 0.000000527 0.000000927 -0.000000118 32 1 0.000000087 -0.000000800 -0.000001251 33 1 0.000000079 -0.000000876 0.000000872 34 1 0.000000082 -0.000001336 0.000000395 35 1 -0.000000062 0.000001180 -0.000001461 36 1 -0.000000058 0.000000914 -0.000001754 37 1 -0.000000002 0.000000370 -0.000002422 38 1 -0.000000164 0.000000985 0.000000959 39 1 -0.000000105 0.000001832 0.000000222 40 1 0.000000075 -0.000000776 -0.000000512 41 1 -0.000000172 0.000002215 0.000000125 42 1 0.000000010 -0.000001573 0.000001766 43 1 0.000000171 -0.000002282 -0.000001021 44 1 -0.000000069 0.000000897 0.000003338 45 1 0.000000122 -0.000001598 -0.000000976 46 1 -0.000000085 0.000000920 -0.000000048 47 1 0.000000130 -0.000000854 -0.000000603 48 1 -0.000000090 0.000001699 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000000929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000100 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= 3.18D-12 DEPred=-2.74D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.85703878D-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= 2.96486178D-03 Quartic linear search produced a step of -0.52285. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 0.00000 -0.00000 2.61748 R37 2.04673 0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 0.00000 -0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.043281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716869 2.594898 2 9 0 -3.549013 -0.961897 1.776661 3 9 0 -6.994112 -0.947341 -1.385865 4 8 0 -0.814746 0.224922 -1.275971 5 7 0 -2.101898 2.015402 0.698684 6 7 0 1.550926 -1.060923 0.252294 7 7 0 -1.836181 2.723539 -0.423181 8 7 0 -3.642093 3.569127 0.631581 9 7 0 8.616238 1.014772 -1.665549 10 6 0 -1.510493 -0.227563 -0.142382 11 6 0 -0.881038 -1.589891 0.279224 12 6 0 -1.350830 0.812433 0.994249 13 6 0 -2.997671 -0.432035 -0.467442 14 6 0 -0.814500 -2.562932 -0.902283 15 6 0 0.484312 -1.420839 0.894337 16 6 0 -3.942819 -0.785187 0.493554 17 6 0 -3.470372 -0.263529 -1.768783 18 6 0 2.651575 -0.990974 1.079625 19 6 0 -5.287141 -0.963906 0.218983 20 6 0 -4.810638 -0.433398 -2.097498 21 6 0 -3.185552 2.525981 1.302928 22 6 0 2.407050 -1.309678 2.386696 23 6 0 -5.697943 -0.780519 -1.092144 24 6 0 3.945295 -0.575426 0.504096 25 6 0 -2.786442 3.642795 -0.416302 26 6 0 5.143789 -0.717361 1.213517 27 6 0 3.977999 -0.023377 -0.781862 28 6 0 6.346646 -0.308189 0.660813 29 6 0 5.176100 0.387211 -1.344903 30 6 0 6.366437 0.247985 -0.623229 31 6 0 7.610784 0.671988 -1.200511 32 1 0 -1.537710 -2.008210 1.047581 33 1 0 -0.294333 1.072309 1.085267 34 1 0 -1.710226 0.424351 1.946363 35 1 0 -0.148929 -2.172591 -1.672741 36 1 0 -1.807669 -2.710420 -1.333191 37 1 0 -0.435149 -3.531230 -0.567372 38 1 0 -0.997083 1.175208 -1.371431 39 1 0 -2.754329 0.001199 -2.537036 40 1 0 -5.985200 -1.234272 1.000762 41 1 0 -5.166148 -0.300235 -3.111870 42 1 0 -3.593513 2.113616 2.214395 43 1 0 3.090658 -1.315287 3.222510 44 1 0 -2.856878 4.391241 -1.192072 45 1 0 5.146234 -1.162922 2.202317 46 1 0 3.049893 0.079716 -1.331655 47 1 0 7.271344 -0.422548 1.214917 48 1 0 5.194709 0.816570 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443022 0.000000 3 F 8.743280 4.676589 0.000000 4 O 4.605398 4.266534 6.290536 0.000000 5 N 5.066724 3.481449 6.087442 2.960041 0.000000 6 N 2.560455 5.323803 8.701388 3.096029 4.796474 7 N 5.960373 4.621205 6.403622 2.830842 1.353013 8 N 7.148896 4.674404 5.975333 4.776647 2.188781 9 N 9.351761 12.796460 15.735665 9.472017 11.021311 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123264 6.368286 2.390935 3.829436 12 C 3.658201 2.931283 6.372470 2.405505 1.448654 13 C 5.009063 2.370808 4.132866 2.418775 2.855208 14 C 3.924390 4.149411 6.405591 2.812787 5.018130 15 C 1.746808 4.154135 7.832647 3.017667 4.305173 16 C 5.227566 1.353762 3.587325 3.733146 3.357732 17 C 6.243760 3.614426 3.609843 2.744777 3.626933 18 C 2.535818 6.239711 9.955894 4.363784 5.637279 19 C 6.533475 2.333978 2.342982 4.863180 4.387729 20 C 7.389975 4.108542 2.353320 4.132245 4.599189 21 C 5.931048 3.538619 5.813665 4.191219 1.341681 22 C 1.716823 5.997314 10.136338 5.113716 5.851167 23 C 7.488401 3.588989 1.339461 4.989020 4.894464 24 C 3.983694 7.611402 11.107696 5.144627 6.581702 25 C 7.093359 5.156917 6.301896 4.038375 2.088110 26 C 4.710919 8.714456 12.415246 6.526070 7.760994 27 C 4.967476 8.005172 11.027500 4.824542 6.581321 28 C 6.084588 9.979805 13.511966 7.437800 8.762329 29 C 6.286457 9.364392 12.243234 5.993440 7.732820 30 C 6.762838 10.273239 13.435576 7.210825 8.751224 31 C 8.194579 11.665085 14.695563 8.437720 9.987387 32 H 2.779035 2.381526 6.067901 3.302794 4.077928 33 H 3.339739 3.899867 7.421086 2.562096 2.075130 34 H 3.327050 2.309030 6.395681 3.350387 2.059503 35 H 4.385496 4.992467 6.959891 2.519685 5.193942 36 H 4.792730 3.969986 5.478177 3.099259 5.152522 37 H 3.834292 4.668202 7.096930 3.841209 5.928413 38 H 5.211150 4.581490 6.361587 0.972319 2.492372 39 H 6.448617 4.490774 4.494517 2.324289 3.866854 40 H 6.940284 2.571228 2.606956 5.834925 5.072639 41 H 8.342759 5.191402 2.596015 4.751949 5.410372 42 H 5.805441 3.106826 5.821976 4.844725 2.128836 43 H 2.454235 6.804454 11.093922 6.153109 6.665270 44 H 8.042141 6.160236 6.756827 4.640641 3.128827 45 H 4.446120 8.707980 12.661340 7.039735 8.055934 46 H 4.891283 7.368320 10.096525 3.867767 5.866012 47 H 6.788082 10.848344 14.510090 8.485787 9.698853 48 H 7.106960 9.826708 12.352713 6.131573 7.994530 6 7 8 9 10 6 N 0.000000 7 N 5.123564 0.000000 8 N 6.967688 2.255851 0.000000 9 N 7.609551 10.663791 12.730602 0.000000 10 C 3.197272 2.982269 4.422397 10.315723 0.000000 11 C 2.488973 4.473404 5.862000 10.038161 1.558814 12 C 3.532726 2.428374 3.602885 10.317845 1.548875 13 C 4.647930 3.362836 4.199099 11.764846 1.535959 14 C 3.030564 5.405566 6.924606 10.115403 2.552607 15 C 1.295926 4.929139 6.480434 8.866422 2.545180 16 C 5.505949 4.193982 4.366868 12.869790 2.575183 17 C 5.471200 3.661121 4.525538 12.154459 2.547077 18 C 1.378694 6.016309 7.784954 6.865582 4.404419 19 C 6.838836 5.091046 4.839919 14.169354 3.864693 20 C 6.810640 4.649408 4.983331 13.511654 3.841329 21 C 6.033568 2.199837 1.321850 12.262866 3.532245 22 C 2.313115 6.493632 7.967139 7.770314 4.786894 23 C 7.377821 5.257294 5.110496 14.437716 4.329266 24 C 2.456036 6.720749 8.646504 5.390158 5.504959 25 C 6.433098 1.322148 1.354853 11.768103 4.084453 26 C 3.735057 7.952267 9.793077 4.831895 6.808659 27 C 2.834901 6.440411 8.542231 4.834451 5.529392 28 C 4.871593 8.793467 10.714912 3.509023 7.898497 29 C 4.217821 7.448495 9.580793 3.511581 6.821623 30 C 5.066451 8.570375 10.619567 2.595381 7.905909 31 C 6.468037 9.698363 11.763385 1.159612 9.226404 32 H 3.327088 4.964038 5.975632 10.936278 2.141834 33 H 2.941004 2.716481 4.200884 9.325695 2.162368 34 H 3.963714 3.304068 3.917955 10.955838 2.197212 35 H 2.798405 5.327318 7.104888 9.326709 2.824711 36 H 4.063836 5.509705 6.830678 11.074537 2.769642 37 H 3.273952 6.411382 7.882706 10.188216 3.500171 38 H 3.758872 2.000148 4.091330 9.619158 1.934405 39 H 5.238672 3.566863 4.853697 11.448870 2.708104 40 H 7.575187 5.908150 5.357153 15.012309 4.726863 41 H 7.550850 5.240319 5.595368 13.920319 4.710303 42 H 6.355533 3.227542 2.150854 12.858439 3.921031 43 H 3.355244 7.340090 8.712081 7.736558 5.803123 44 H 7.158283 2.101011 2.148986 11.969007 4.924221 45 H 4.091360 8.411416 10.104167 5.634152 7.119306 46 H 2.461067 5.629284 7.798266 5.654204 4.722914 47 H 5.835867 9.773854 11.635156 3.488799 8.888247 48 H 4.850069 7.532922 9.720964 3.493037 7.133048 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173009 3.085691 1.393390 3.859419 4.490453 17 C 3.557839 3.644791 1.394750 3.618250 4.906231 18 C 3.671335 4.390764 5.883860 4.291001 2.217238 19 C 4.450755 4.387591 2.448620 4.880434 5.828770 20 C 4.735825 4.804297 2.438019 4.683223 6.161381 21 C 4.826920 2.529375 3.452444 6.031740 5.404835 22 C 3.915543 4.534747 6.174736 4.771416 2.436475 23 C 5.073293 5.078181 2.793414 5.202025 6.525059 24 C 4.936922 5.496849 7.012077 5.346375 3.584050 25 C 5.612069 3.472980 4.080622 6.529608 6.168955 26 C 6.158958 6.675959 8.318077 6.586650 4.723080 27 C 5.214414 5.678871 6.994700 5.425116 4.119271 28 C 7.350360 7.785763 9.412999 7.668712 5.971556 29 C 6.575382 6.946457 8.261454 6.692275 5.504190 30 C 7.531143 7.905128 9.390059 7.716539 6.299791 31 C 8.911608 9.227526 10.690911 9.029898 7.717183 32 H 1.093884 2.827330 2.628899 2.152375 2.111176 33 H 2.842751 1.091791 3.461501 4.175632 2.618879 34 H 2.743005 1.089171 2.866595 4.223857 3.054093 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246901 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726858 38 H 3.222406 2.419336 2.720805 3.771887 3.750693 39 H 3.737927 3.885599 2.128408 3.606954 4.928012 40 H 5.167160 5.066204 3.424111 5.667720 6.473077 41 H 5.614704 5.714446 3.422377 5.379491 7.016634 42 H 4.981803 2.865565 3.745346 6.269505 5.555500 43 H 4.951031 5.405475 7.173816 5.815565 3.496365 44 H 6.468584 4.456012 4.879436 7.253675 7.021177 45 H 6.341025 6.897340 8.601453 6.865050 4.848798 46 H 4.564508 5.031209 6.130398 4.701221 3.713342 47 H 8.288519 8.712965 10.405916 8.628131 6.867543 48 H 7.040394 7.345929 8.495960 7.042673 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390404 8.129553 2.423753 0.000000 21 C 3.491758 4.159074 6.818423 4.215558 4.791840 22 C 6.646797 7.273687 1.367406 8.001194 8.542300 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890910 7.762434 1.475678 9.245003 9.135362 25 C 4.666055 4.190028 7.299427 5.280036 4.851716 26 C 9.115339 9.127095 2.510762 10.481135 10.494479 27 C 8.058933 7.517308 2.482092 9.366382 8.896020 28 C 10.301873 10.113297 3.780893 11.660625 11.493866 29 C 9.375986 8.681280 3.761776 10.665396 10.048619 30 C 10.420912 9.916489 4.270238 11.746654 11.294457 31 C 11.767708 11.135087 5.705981 13.078516 12.502728 32 H 2.754502 3.835492 4.311138 3.979368 4.804541 33 H 4.136649 4.474069 3.596601 5.461204 5.726619 34 H 2.925424 4.168165 4.666871 4.207781 5.167311 35 H 4.583812 3.832197 4.100556 5.607207 4.993671 36 H 3.406228 2.990251 5.353786 4.191215 3.845364 37 H 4.579309 4.618857 4.323582 5.545388 5.575191 38 H 3.999835 2.888774 4.900278 5.050725 4.202142 39 H 3.348938 1.083056 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398483 1.083084 42 H 3.389154 4.640225 7.065925 4.039948 5.153746 43 H 7.562936 8.310615 2.211318 8.906860 9.566123 44 H 5.551216 4.730312 8.029439 6.047714 5.283381 45 H 9.255994 9.530186 2.741045 10.622077 10.870139 46 H 7.278562 6.543910 2.668203 8.543989 7.914402 47 H 11.243190 11.149539 4.656573 12.609539 12.527829 48 H 9.700011 8.750816 4.629251 10.935662 10.086045 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793894 8.835907 0.000000 24 C 7.817023 2.539588 9.776609 0.000000 25 C 2.088616 7.704294 5.338474 7.997300 0.000000 26 C 8.938971 3.035940 11.084369 1.399933 9.195425 27 C 7.884291 3.763271 9.710479 1.399827 7.702735 28 C 9.965322 4.416114 12.180643 2.421252 10.009183 29 C 9.027877 4.946908 10.939483 2.420815 8.652352 30 C 10.006990 5.211785 12.117218 2.794780 9.764361 31 C 11.236787 6.623738 13.388194 4.230548 10.841724 32 H 4.831095 4.224016 4.836650 5.693118 5.969602 33 H 3.243407 3.829497 6.113353 4.585546 3.882360 34 H 2.647158 4.489178 5.156173 5.921538 4.135071 35 H 6.336582 4.874082 5.750350 4.904307 6.507983 36 H 6.022258 5.793400 4.349352 6.405499 6.493230 37 H 6.910322 4.662607 5.961443 5.391949 7.551029 38 H 3.710281 5.646795 5.099113 5.568610 3.194223 39 H 4.615821 7.252679 3.371002 7.380104 4.214234 40 H 4.697748 8.506254 2.160709 9.964712 6.002159 41 H 5.603633 9.413105 2.143075 9.806597 5.336345 42 H 1.080393 6.910527 4.872149 8.184723 3.148067 43 H 7.604667 1.079786 9.805189 2.944075 8.506694 44 H 3.132450 8.544998 5.901587 8.591526 1.080254 45 H 9.156176 2.749302 11.340012 2.161333 9.637397 46 H 7.197639 4.021168 8.793293 2.144979 6.899000 47 H 10.865001 5.081478 13.177749 3.404591 10.970276 48 H 9.296412 5.885197 11.079630 3.404221 8.682610 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726477 4.789522 6.796215 6.025008 6.925628 34 H 6.986995 6.324522 8.191608 7.632516 8.477405 35 H 6.201697 4.737544 7.149403 5.917431 7.029271 36 H 7.666862 6.402977 8.731530 7.639927 8.721938 37 H 6.497229 5.641535 7.608493 6.888022 7.781205 38 H 6.926333 5.151276 7.762785 6.223329 7.459288 39 H 8.772870 6.957404 9.651409 8.028816 9.322657 40 H 11.143019 10.193594 12.371241 11.519807 12.545811 41 H 11.188288 9.440393 12.115182 10.514602 11.810775 42 H 9.238866 8.418557 10.348213 9.620561 10.522989 43 H 2.934095 4.300163 4.263566 5.301776 5.288124 44 H 9.792617 8.146943 10.498699 8.976879 10.127176 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238684 3.322199 0.000000 34 H 9.841005 2.599024 1.779351 0.000000 35 H 8.278151 3.058740 4.261118 4.720135 0.000000 36 H 10.008274 2.496808 4.737949 4.537815 1.776506 37 H 9.099722 2.478569 4.893221 4.857088 1.774729 38 H 8.624258 4.034607 2.557305 3.475646 3.466687 39 H 10.472432 4.285716 4.507763 4.622777 3.501496 40 H 13.904324 4.514569 6.141125 4.681943 6.487690 41 H 12.955637 5.777870 6.575289 6.168804 5.545206 42 H 11.801532 4.751550 3.639209 2.544057 6.733986 43 H 6.629020 5.160645 4.661179 5.263401 5.932401 44 H 11.108774 6.907186 4.771605 5.186597 7.116736 45 H 4.584772 6.835425 5.986971 7.042442 6.638844 46 H 4.601056 5.573715 4.243889 5.789897 3.927046 47 H 2.673484 8.952193 7.713032 9.051014 8.152402 48 H 2.675298 8.048722 6.475247 8.136744 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807582 0.000000 39 H 3.114207 4.662212 2.413472 0.000000 40 H 5.007806 6.207908 6.026127 4.947820 0.000000 41 H 4.500231 6.268665 4.752596 2.497633 4.296163 42 H 6.248674 7.041149 4.525506 5.267127 4.289688 43 H 6.833331 5.630712 6.634492 8.310798 9.344192 44 H 7.180135 8.307862 3.719391 4.592593 6.800096 45 H 7.953070 6.665725 7.481902 9.286308 11.196322 46 H 5.601854 5.076276 4.192815 5.928583 9.423356 47 H 9.703385 8.498852 8.809591 10.713114 13.283098 48 H 7.904873 7.330866 6.277374 7.993171 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055490 0.000000 43 H 10.456078 7.579698 0.000000 44 H 5.570305 4.163439 9.350197 0.000000 45 H 11.633144 9.333757 2.299869 10.316026 0.000000 46 H 8.415276 7.800388 4.763204 7.314278 4.292755 47 H 13.169178 11.201616 4.722874 11.469396 2.457479 48 H 10.449406 9.982962 6.317880 8.883948 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412791397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991081868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2023 91. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000154 -0.000001885 -0.000001201 2 9 0.000000075 -0.000001206 -0.000000393 3 9 -0.000000042 0.000000902 -0.000000254 4 8 -0.000000021 0.000000905 0.000000292 5 7 0.000000028 -0.000000530 0.000001666 6 7 0.000000005 -0.000000197 -0.000000784 7 7 -0.000000094 0.000000237 0.000001906 8 7 0.000000160 -0.000000462 0.000002825 9 7 -0.000000024 0.000001135 0.000000350 10 6 0.000000013 0.000000069 -0.000000051 11 6 0.000000030 -0.000000222 -0.000001062 12 6 0.000000090 -0.000000784 0.000000726 13 6 -0.000000018 0.000000367 -0.000000068 14 6 -0.000000048 0.000000616 -0.000001696 15 6 0.000000037 -0.000000580 -0.000000919 16 6 0.000000004 -0.000000398 -0.000000261 17 6 -0.000000112 0.000001233 0.000000035 18 6 0.000000043 -0.000000787 -0.000000733 19 6 -0.000000017 -0.000000117 -0.000000351 20 6 -0.000000098 0.000001369 0.000000005 21 6 0.000000055 -0.000000788 0.000002090 22 6 0.000000114 -0.000001703 -0.000000950 23 6 -0.000000041 0.000000767 -0.000000190 24 6 0.000000042 -0.000000354 -0.000000533 25 6 -0.000000165 0.000000218 0.000002791 26 6 0.000000122 -0.000000829 -0.000000695 27 6 -0.000000008 0.000000567 -0.000000194 28 6 0.000000038 -0.000000404 -0.000000609 29 6 0.000000073 0.000000926 0.000000145 30 6 0.000000044 0.000000449 -0.000000106 31 6 -0.000000336 0.000000832 0.000000246 32 1 0.000000059 -0.000000764 -0.000001275 33 1 0.000000069 -0.000000765 0.000000834 34 1 0.000000100 -0.000001393 0.000000467 35 1 -0.000000079 0.000001170 -0.000001459 36 1 -0.000000067 0.000000918 -0.000001759 37 1 -0.000000017 0.000000382 -0.000002412 38 1 -0.000000101 0.000000948 0.000000963 39 1 -0.000000130 0.000001703 0.000000188 40 1 0.000000058 -0.000000710 -0.000000498 41 1 -0.000000142 0.000002109 0.000000112 42 1 0.000000156 -0.000001561 0.000001769 43 1 0.000000169 -0.000002296 -0.000001024 44 1 -0.000000094 0.000000779 0.000003307 45 1 0.000000107 -0.000001562 -0.000000999 46 1 -0.000000091 0.000000929 -0.000000039 47 1 0.000000031 -0.000000858 -0.000000603 48 1 -0.000000133 0.000001629 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000000912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000087 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= -5.46D-12 DEPred=-3.04D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.67351763D-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= 2.96486173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 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-0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.022935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716866 2.594891 2 9 0 -3.549019 -0.961839 1.776665 3 9 0 -6.994103 -0.947379 -1.385879 4 8 0 -0.814749 0.224943 -1.275977 5 7 0 -2.101910 2.015411 0.698694 6 7 0 1.550929 -1.060910 0.252290 7 7 0 -1.836231 2.723543 -0.423183 8 7 0 -3.642115 3.569126 0.631630 9 7 0 8.616259 1.014733 -1.665543 10 6 0 -1.510493 -0.227547 -0.142387 11 6 0 -0.881037 -1.589874 0.279216 12 6 0 -1.350826 0.812448 0.994244 13 6 0 -2.997670 -0.432024 -0.467447 14 6 0 -0.814498 -2.562915 -0.902291 15 6 0 0.484313 -1.420825 0.894331 16 6 0 -3.942821 -0.785159 0.493553 17 6 0 -3.470366 -0.263554 -1.768795 18 6 0 2.651577 -0.990969 1.079622 19 6 0 -5.287141 -0.963891 0.218980 20 6 0 -4.810629 -0.433441 -2.097513 21 6 0 -3.185548 2.525988 1.302969 22 6 0 2.407050 -1.309679 2.386691 23 6 0 -5.697937 -0.780540 -1.092155 24 6 0 3.945300 -0.575426 0.504096 25 6 0 -2.786498 3.642793 -0.416281 26 6 0 5.143793 -0.717369 1.213519 27 6 0 3.978010 -0.023377 -0.781862 28 6 0 6.346653 -0.308206 0.660816 29 6 0 5.176114 0.387204 -1.344901 30 6 0 6.366449 0.247968 -0.623226 31 6 0 7.610800 0.671961 -1.200506 32 1 0 -1.537711 -2.008193 1.047572 33 1 0 -0.294329 1.072334 1.085246 34 1 0 -1.710203 0.424362 1.946363 35 1 0 -0.148929 -2.172573 -1.672750 36 1 0 -1.807667 -2.710405 -1.333198 37 1 0 -0.435145 -3.531212 -0.567381 38 1 0 -0.997104 1.175225 -1.371443 39 1 0 -2.754320 0.001157 -2.537051 40 1 0 -5.985202 -1.234241 1.000762 41 1 0 -5.166134 -0.300308 -3.111891 42 1 0 -3.593478 2.113624 2.214450 43 1 0 3.090658 -1.315296 3.222506 44 1 0 -2.856963 4.391233 -1.192053 45 1 0 5.146233 -1.162932 2.202317 46 1 0 3.049904 0.079724 -1.331656 47 1 0 7.271349 -0.422573 1.214920 48 1 0 5.194727 0.816563 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443035 0.000000 3 F 8.743270 4.676590 0.000000 4 O 4.605405 4.266533 6.290535 0.000000 5 N 5.066729 3.481403 6.087456 2.960048 0.000000 6 N 2.560455 5.323815 8.701382 3.096037 4.796483 7 N 5.960393 4.621149 6.403601 2.830845 1.353013 8 N 7.148891 4.674336 5.975365 4.776665 2.188781 9 N 9.351761 12.796470 15.735676 9.472035 11.021348 10 C 3.851080 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123285 6.368274 2.390937 3.829435 12 C 3.658205 2.931268 6.372484 2.405503 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855207 14 C 3.924387 4.149440 6.405570 2.812791 5.018132 15 C 1.746808 4.154149 7.832638 3.017673 4.305176 16 C 5.227569 1.353762 3.587325 3.733145 3.357711 17 C 6.243752 3.614425 3.609843 2.744777 3.626962 18 C 2.535818 6.239721 9.955890 4.363795 5.637292 19 C 6.533474 2.333978 2.342982 4.863179 4.387717 20 C 7.389964 4.108542 2.353320 4.132245 4.599218 21 C 5.931037 3.538564 5.813714 4.191236 1.341681 22 C 1.716823 5.997324 10.136332 5.113726 5.851178 23 C 7.488394 3.588989 1.339461 4.989019 4.894475 24 C 3.983694 7.611411 11.107696 5.144640 6.581721 25 C 7.093371 5.156849 6.301885 4.038387 2.088110 26 C 4.710918 8.714464 12.415244 6.526083 7.761014 27 C 4.967477 8.005182 11.027505 4.824557 6.581346 28 C 6.084588 9.979814 13.511968 7.437815 8.762353 29 C 6.286458 9.364403 12.243242 5.993456 7.732849 30 C 6.762838 10.273248 13.435582 7.210840 8.751253 31 C 8.194578 11.665094 14.695571 8.437736 9.987419 32 H 2.779034 2.381553 6.067885 3.302794 4.077920 33 H 3.339762 3.899862 7.421096 2.562086 2.075130 34 H 3.327036 2.309025 6.395710 3.350385 2.059503 35 H 4.385495 4.992490 6.959871 2.519688 5.193947 36 H 4.792727 3.970018 5.478152 3.099262 5.152524 37 H 3.834285 4.668238 7.096905 3.841212 5.928413 38 H 5.211167 4.581473 6.361577 0.972319 2.492383 39 H 6.448606 4.490774 4.494517 2.324290 3.866898 40 H 6.940285 2.571228 2.606957 5.834924 5.072617 41 H 8.342744 5.191402 2.596015 4.751949 5.410414 42 H 5.805413 3.106784 5.822058 4.844743 2.128836 43 H 2.454235 6.804462 11.093916 6.153120 6.665283 44 H 8.042158 6.160163 6.756795 4.640652 3.128827 45 H 4.446118 8.707987 12.661334 7.039747 8.055950 46 H 4.891286 7.368331 10.096533 3.867782 5.866037 47 H 6.788081 10.848352 14.510090 8.485801 9.698878 48 H 7.106962 9.826718 12.352724 6.131589 7.994562 6 7 8 9 10 6 N 0.000000 7 N 5.123592 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609551 10.663866 12.730659 0.000000 10 C 3.197275 2.982261 4.422402 10.315734 0.000000 11 C 2.488973 4.473402 5.861999 10.038162 1.558814 12 C 3.532724 2.428375 3.602884 10.317857 1.548875 13 C 4.647932 3.362812 4.199105 11.764858 1.535959 14 C 3.030565 5.405563 6.924613 10.115399 2.552608 15 C 1.295926 4.929153 6.480435 8.866422 2.545182 16 C 5.505954 4.193937 4.366839 12.869802 2.575183 17 C 5.471194 3.661122 4.525591 12.154472 2.547077 18 C 1.378694 6.016348 7.784968 6.865581 4.404424 19 C 6.838839 5.091004 4.839900 14.169365 3.864693 20 C 6.810632 4.649406 4.983392 13.511667 3.841329 21 C 6.033570 2.199838 1.321850 12.262895 3.532254 22 C 2.313115 6.493667 7.967144 7.770314 4.786898 23 C 7.377817 5.257271 5.110522 14.437728 4.329266 24 C 2.456037 6.720799 8.646529 5.390157 5.504965 25 C 6.433123 1.322148 1.354853 11.768187 4.084451 26 C 3.735057 7.952320 9.793101 4.831894 6.808666 27 C 2.834902 6.440466 8.542268 4.834452 5.529401 28 C 4.871594 8.793528 10.714945 3.509021 7.898505 29 C 4.217822 7.448558 9.580838 3.511582 6.821632 30 C 5.066451 8.570440 10.619610 2.595380 7.905918 31 C 6.468037 9.698433 11.763434 1.159612 9.226414 32 H 3.327088 4.964027 5.975619 10.936278 2.141833 33 H 2.941006 2.716489 4.200883 9.325703 2.162366 34 H 3.963697 3.304068 3.917953 10.955831 2.197213 35 H 2.798408 5.327321 7.104902 9.326708 2.824711 36 H 4.063837 5.509694 6.830686 11.074536 2.769644 37 H 3.273949 6.411380 7.882709 10.188204 3.500171 38 H 3.758893 2.000154 4.091351 9.619199 1.934403 39 H 5.238661 3.566891 4.853774 11.448883 2.708103 40 H 7.575191 5.908099 5.357112 15.012319 4.726864 41 H 7.550838 5.240332 5.595454 13.920331 4.710303 42 H 6.355522 3.227543 2.150854 12.858444 3.921044 43 H 3.355244 7.340130 8.712087 7.736558 5.803128 44 H 7.158316 2.101011 2.148986 11.969117 4.924216 45 H 4.091360 8.411465 10.104183 5.634150 7.119311 46 H 2.461068 5.629336 7.798304 5.654204 4.722923 47 H 5.835867 9.773916 11.635188 3.488796 8.888255 48 H 4.850070 7.532987 9.721017 3.493038 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525521 2.529298 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892270 3.867347 2.493819 0.000000 16 C 3.173015 3.085689 1.393390 3.859430 4.490458 17 C 3.557822 3.644807 1.394750 3.618221 4.906221 18 C 3.671335 4.390766 5.883862 4.290999 2.217237 19 C 4.450756 4.387595 2.448620 4.880436 5.828771 20 C 4.735807 4.804315 2.438019 4.683190 6.161369 21 C 4.826920 2.529375 3.452464 6.031747 5.404831 22 C 3.915543 4.534750 6.174738 4.771413 2.436475 23 C 5.073283 5.078193 2.793414 5.202007 6.525052 24 C 4.936923 5.496853 7.012082 5.346374 3.584050 25 C 5.612067 3.472980 4.080606 6.529609 6.168965 26 C 6.158958 6.675964 8.318082 6.586647 4.723080 27 C 5.214416 5.678877 6.994709 5.425117 4.119272 28 C 7.350360 7.785770 9.413006 7.668709 5.971556 29 C 6.575384 6.946465 8.261465 6.692275 5.504191 30 C 7.531143 7.905136 9.390068 7.716537 6.299791 31 C 8.911609 9.227535 10.690921 9.029895 7.717183 32 H 1.093884 2.827328 2.628892 2.152375 2.111176 33 H 2.842756 1.091791 3.461503 4.175633 2.618887 34 H 2.742998 1.089171 2.866609 4.223853 3.054077 35 H 2.164646 4.179445 3.549309 1.090393 2.748823 36 H 2.171201 4.246903 2.712315 1.092620 3.446459 37 H 2.164334 4.705797 4.022622 1.092554 2.726856 38 H 3.222409 2.419339 2.720795 3.771888 3.750707 39 H 3.737904 3.885619 2.128409 3.606911 4.927997 40 H 5.167166 5.066204 3.424111 5.667730 6.473080 41 H 5.614681 5.714468 3.422377 5.379447 7.016618 42 H 4.981803 2.865563 3.745382 6.269515 5.555486 43 H 4.951031 5.405481 7.173818 5.815561 3.496365 44 H 6.468582 4.456013 4.879412 7.253674 7.021192 45 H 6.341024 6.897343 8.601455 6.865047 4.848797 46 H 4.564512 5.031215 6.130408 4.701223 3.713344 47 H 8.288518 8.712971 10.405921 8.628127 6.867543 48 H 7.040397 7.345937 8.495972 7.042673 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791230 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390403 8.129548 2.423753 0.000000 21 C 3.491748 4.159134 6.818423 4.215564 4.791908 22 C 6.646801 7.273683 1.367406 8.001195 8.542293 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890916 7.762435 1.475678 9.245007 9.135361 25 C 4.666009 4.190050 7.299461 5.279992 4.851735 26 C 9.115344 9.127096 2.510762 10.481138 10.494478 27 C 8.058942 7.517315 2.482092 9.366390 8.896025 28 C 10.301880 10.113301 3.780893 11.660630 11.493868 29 C 9.375997 8.681289 3.761776 10.665405 10.048628 30 C 10.420921 9.916497 4.270238 11.746662 11.294464 31 C 11.767718 11.135097 5.705981 13.078525 12.502737 32 H 2.754506 3.835472 4.311137 3.979366 4.804518 33 H 4.136649 4.474076 3.596611 5.461208 5.726629 34 H 2.925436 4.168189 4.666854 4.207800 5.167340 35 H 4.583820 3.832169 4.100558 5.607207 4.993641 36 H 3.406241 2.990216 5.353786 4.191217 3.845325 37 H 4.579321 4.618826 4.323576 5.545391 5.575155 38 H 3.999820 2.888772 4.900305 5.050711 4.202138 39 H 3.348938 1.083057 6.579389 3.865514 2.147202 40 H 2.151803 3.864851 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897325 3.398483 1.083084 42 H 3.389169 4.640299 7.065907 4.039987 5.153836 43 H 7.562940 8.310613 2.211318 8.906861 9.566118 44 H 5.551160 4.730321 8.029484 6.047655 5.283384 45 H 9.255998 9.530183 2.741044 10.622078 10.870134 46 H 7.278572 6.543918 2.668203 8.543999 7.914409 47 H 11.243195 11.149542 4.656573 12.609543 12.527830 48 H 9.700023 8.750828 4.629251 10.935674 10.086057 21 22 23 24 25 21 C 0.000000 22 C 6.867601 0.000000 23 C 4.793938 8.835903 0.000000 24 C 7.817030 2.539588 9.776610 0.000000 25 C 2.088616 7.704322 5.338461 7.997348 0.000000 26 C 8.938976 3.035939 11.084369 1.399933 9.195476 27 C 7.884309 3.763272 9.710485 1.399827 7.702792 28 C 9.965333 4.416114 12.180646 2.421252 10.009244 29 C 9.027901 4.946909 10.939492 2.420815 8.652420 30 C 10.007010 5.211785 12.117225 2.794780 9.764430 31 C 11.236811 6.623737 13.388203 4.230547 10.841801 32 H 4.831086 4.224015 4.836636 5.693119 5.969588 33 H 3.243402 3.829516 6.113362 4.585554 3.882364 34 H 2.647155 4.489160 5.156200 5.921523 4.135069 35 H 6.336595 4.874083 5.750334 4.904309 6.507992 36 H 6.022271 5.793398 4.349331 6.405499 6.493225 37 H 6.910326 4.662599 5.961423 5.391942 7.551029 38 H 3.710300 5.646820 5.099103 5.568642 3.194238 39 H 4.615894 7.252673 3.371002 7.380104 4.214287 40 H 4.697735 8.506256 2.160709 9.964717 6.002098 41 H 5.603718 9.413095 2.143075 9.806594 5.336387 42 H 1.080393 6.910500 4.872224 8.184710 3.148067 43 H 7.604660 1.079786 9.805186 2.944074 8.506726 44 H 3.132450 8.545036 5.901554 8.591589 1.080254 45 H 9.156175 2.749300 11.340009 2.161333 9.637441 46 H 7.197661 4.021170 8.793301 2.144980 6.899055 47 H 10.865010 5.081477 13.177751 3.404590 10.970337 48 H 9.296441 5.885198 11.079643 3.404221 8.682683 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454244 2.455531 1.435769 32 H 6.807074 6.140806 8.074821 7.519129 8.387942 33 H 5.726488 4.789525 6.796225 6.025011 6.925635 34 H 6.986979 6.324511 8.191594 7.632506 8.477394 35 H 6.201699 4.737546 7.149404 5.917434 7.029272 36 H 7.666861 6.402980 8.731528 7.639929 8.721938 37 H 6.497220 5.641529 7.608483 6.888015 7.781196 38 H 6.926366 5.151311 7.762821 6.223367 7.459326 39 H 8.772869 6.957410 9.651412 8.028825 9.322664 40 H 11.143023 10.193602 12.371247 11.519817 12.545819 41 H 11.188284 9.440396 12.115182 10.514609 11.810780 42 H 9.238847 8.418556 10.348200 9.620564 10.522986 43 H 2.934094 4.300164 4.263565 5.301776 5.288124 44 H 9.792685 8.147017 10.498780 8.976967 10.127267 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238691 3.322208 0.000000 34 H 9.840995 2.599019 1.779351 0.000000 35 H 8.278150 3.058740 4.261115 4.720130 0.000000 36 H 10.008273 2.496807 4.737951 4.537817 1.776506 37 H 9.099711 2.478571 4.893224 4.857082 1.774729 38 H 8.624297 4.034605 2.557303 3.475650 3.466690 39 H 10.472442 4.285691 4.507772 4.622800 3.501454 40 H 13.904332 4.514573 6.141128 4.681959 6.487698 41 H 12.955645 5.777842 6.575301 6.168836 5.545164 42 H 11.801532 4.751543 3.639199 2.544052 6.733998 43 H 6.629020 5.160644 4.661201 5.263385 5.932401 44 H 11.108875 6.907170 4.771611 5.186596 7.116745 45 H 4.584771 6.835423 5.986984 7.042424 6.638845 46 H 4.601055 5.573718 4.243888 5.789888 3.927050 47 H 2.673484 8.952192 7.713044 9.050999 8.152402 48 H 2.675298 8.048725 6.475248 8.136738 6.159146 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807584 0.000000 39 H 3.114158 4.662167 2.413480 0.000000 40 H 5.007817 6.207921 6.026110 4.947820 0.000000 41 H 4.500179 6.268615 4.752596 2.497633 4.296163 42 H 6.248695 7.041153 4.525526 5.267207 4.289707 43 H 6.833327 5.630703 6.634520 8.310795 9.344194 44 H 7.180126 8.307861 3.719404 4.592638 6.800020 45 H 7.953067 6.665715 7.481933 9.286304 11.196324 46 H 5.601859 5.076273 4.192849 5.928589 9.423366 47 H 9.703382 8.498840 8.809627 10.713117 13.283103 48 H 7.904877 7.330859 6.277411 7.993183 11.847305 41 42 43 44 45 41 H 0.000000 42 H 6.055594 0.000000 43 H 10.456070 7.579667 0.000000 44 H 5.570332 4.163439 9.350241 0.000000 45 H 11.633136 9.333730 2.299867 10.316087 0.000000 46 H 8.415281 7.800394 4.763205 7.314348 4.292756 47 H 13.169177 11.201599 4.722873 11.469479 2.457479 48 H 10.449418 9.982973 6.317881 8.884043 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629031 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6403395154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5981685722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2817 2624. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000050 -0.000001688 -0.000001210 2 9 0.000000114 -0.000001307 -0.000000547 3 9 -0.000000151 0.000000984 -0.000000233 4 8 0.000000032 0.000000712 0.000000222 5 7 0.000000049 -0.000000547 0.000001741 6 7 0.000000118 -0.000000179 -0.000000684 7 7 -0.000000120 0.000000170 0.000002166 8 7 -0.000000054 -0.000000327 0.000002627 9 7 -0.000000203 0.000001288 0.000000361 10 6 -0.000000112 0.000000181 0.000000196 11 6 -0.000000032 -0.000000122 -0.000000962 12 6 0.000000076 -0.000000669 0.000000553 13 6 -0.000000078 0.000000268 -0.000000174 14 6 -0.000000001 0.000000610 -0.000001739 15 6 0.000000032 -0.000000815 -0.000000990 16 6 0.000000110 -0.000000310 -0.000000165 17 6 -0.000000023 0.000001197 0.000000099 18 6 0.000000039 -0.000000654 -0.000000784 19 6 0.000000023 -0.000000252 -0.000000384 20 6 -0.000000144 0.000001513 0.000000030 21 6 0.000000201 -0.000001184 0.000001732 22 6 0.000000209 -0.000001827 -0.000001044 23 6 0.000000035 0.000000693 -0.000000146 24 6 -0.000000034 -0.000000338 -0.000000611 25 6 -0.000000034 0.000000322 0.000002987 26 6 0.000000044 -0.000000894 -0.000000792 27 6 -0.000000064 0.000000520 -0.000000033 28 6 -0.000000058 -0.000000514 -0.000000376 29 6 -0.000000127 0.000000898 0.000000145 30 6 -0.000000086 0.000000543 -0.000000155 31 6 0.000000246 0.000000719 0.000000092 32 1 0.000000048 -0.000000785 -0.000001217 33 1 0.000000102 -0.000000881 0.000000873 34 1 0.000000079 -0.000001361 0.000000396 35 1 -0.000000058 0.000001177 -0.000001457 36 1 -0.000000046 0.000000914 -0.000001745 37 1 -0.000000008 0.000000379 -0.000002392 38 1 -0.000000148 0.000001007 0.000000898 39 1 -0.000000077 0.000001860 0.000000263 40 1 0.000000060 -0.000000755 -0.000000508 41 1 -0.000000180 0.000002216 0.000000130 42 1 0.000000037 -0.000001564 0.000001769 43 1 0.000000152 -0.000002257 -0.000001028 44 1 -0.000000048 0.000000856 0.000003328 45 1 0.000000117 -0.000001555 -0.000000983 46 1 -0.000000081 0.000000913 -0.000000022 47 1 0.000000097 -0.000000830 -0.000000602 48 1 -0.000000104 0.000001675 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000000921 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 0.000000074 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 2.82D-11 DEPred=-4.02D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.03062561D-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= 2.96486182D-03 Quartic linear search produced a step of -0.74593. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 0.00000 0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 -0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 -0.00000 0.00000 -0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 -0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A50 2.12362 0.00000 -0.00000 0.00000 0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 -0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 0.00000 -0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 -0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 0.00000 -0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A77 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 -0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A83 2.09512 0.00000 -0.00000 0.00000 0.00000 2.09512 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.83086 0.00000 0.00001 0.00001 0.00002 -2.83084 D6 -0.74551 -0.00000 0.00002 0.00001 0.00002 -0.74548 D7 1.36990 -0.00000 0.00001 0.00001 0.00002 1.36992 D8 3.03581 0.00000 -0.00000 -0.00000 -0.00000 3.03581 D9 0.01143 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00079 D82 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D83 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 0.00000 -0.00000 0.00000 -3.12287 D87 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 0.00000 -0.00000 0.00000 -0.00000 0.00373 D89 -2.93238 -0.00000 0.00000 -0.00000 -0.00000 -2.93238 D90 0.21103 0.00000 0.00000 -0.00000 0.00000 0.21103 D91 0.22474 -0.00000 0.00000 -0.00000 -0.00000 0.22474 D92 -2.91504 0.00000 0.00000 -0.00000 0.00000 -2.91504 D93 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 0.00000 -3.12982 D102 0.02598 -0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 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 0.000022 0.000004 NO Predicted change in Energy=-1.770110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716869 2.594891 2 9 0 -3.549009 -0.961886 1.776665 3 9 0 -6.994116 -0.947354 -1.385852 4 8 0 -0.814754 0.224925 -1.275981 5 7 0 -2.101897 2.015406 0.698681 6 7 0 1.550928 -1.060919 0.252289 7 7 0 -1.836192 2.723541 -0.423188 8 7 0 -3.642095 3.569129 0.631590 9 7 0 8.616249 1.014762 -1.665536 10 6 0 -1.510495 -0.227560 -0.142388 11 6 0 -0.881038 -1.589887 0.279215 12 6 0 -1.350826 0.812437 0.994241 13 6 0 -2.997674 -0.432034 -0.467442 14 6 0 -0.814497 -2.562925 -0.902295 15 6 0 0.484312 -1.420836 0.894330 16 6 0 -3.942818 -0.785183 0.493559 17 6 0 -3.470379 -0.263534 -1.768782 18 6 0 2.651575 -0.990973 1.079623 19 6 0 -5.287141 -0.963906 0.218992 20 6 0 -4.810646 -0.433409 -2.097493 21 6 0 -3.185546 2.525985 1.302934 22 6 0 2.407047 -1.309680 2.386692 23 6 0 -5.697947 -0.780526 -1.092135 24 6 0 3.945297 -0.575425 0.504097 25 6 0 -2.786454 3.642796 -0.416302 26 6 0 5.143789 -0.717361 1.213522 27 6 0 3.978005 -0.023378 -0.781862 28 6 0 6.346647 -0.308191 0.660821 29 6 0 5.176108 0.387208 -1.344899 30 6 0 6.366443 0.247981 -0.623222 31 6 0 7.610792 0.671982 -1.200500 32 1 0 -1.537710 -2.008210 1.047570 33 1 0 -0.294328 1.072313 1.085252 34 1 0 -1.710216 0.424357 1.946357 35 1 0 -0.148922 -2.172583 -1.672749 36 1 0 -1.807665 -2.710409 -1.333207 37 1 0 -0.435150 -3.531225 -0.567385 38 1 0 -0.997090 1.175212 -1.371439 39 1 0 -2.754338 0.001190 -2.537038 40 1 0 -5.985197 -1.234269 1.000775 41 1 0 -5.166158 -0.300253 -3.111865 42 1 0 -3.593498 2.113621 2.214407 43 1 0 3.090654 -1.315292 3.222508 44 1 0 -2.856900 4.391239 -1.192072 45 1 0 5.146230 -1.162921 2.202322 46 1 0 3.049900 0.079716 -1.331657 47 1 0 7.271343 -0.422551 1.214927 48 1 0 5.194720 0.816566 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.743269 4.676590 0.000000 4 O 4.605403 4.266535 6.290535 0.000000 5 N 5.066723 3.481443 6.087449 2.960043 0.000000 6 N 2.560455 5.323803 8.701389 3.096039 4.796475 7 N 5.960378 4.621197 6.403622 2.830843 1.353013 8 N 7.148892 4.674393 5.975344 4.776650 2.188781 9 N 9.351761 12.796460 15.735680 9.472033 11.021319 10 C 3.851076 2.894397 5.668722 1.404932 2.467398 11 C 2.836570 3.123269 6.368283 2.390935 3.829437 12 C 3.658200 2.931282 6.372474 2.405505 1.448654 13 C 5.009058 2.370808 4.132866 2.418774 2.855210 14 C 3.924390 4.149422 6.405590 2.812783 5.018131 15 C 1.746808 4.154134 7.832643 3.017673 4.305173 16 C 5.227558 1.353762 3.587325 3.733146 3.357732 17 C 6.243755 3.614426 3.609843 2.744775 3.626940 18 C 2.535818 6.239707 9.955893 4.363795 5.637280 19 C 6.533465 2.333978 2.342982 4.863179 4.387731 20 C 7.389968 4.108542 2.353320 4.132244 4.599197 21 C 5.931042 3.538611 5.813679 4.191222 1.341681 22 C 1.716823 5.997307 10.136333 5.113726 5.851167 23 C 7.488392 3.588989 1.339461 4.989018 4.894470 24 C 3.983694 7.611399 11.107699 5.144640 6.581703 25 C 7.093361 5.156907 6.301899 4.038378 2.088110 26 C 4.710918 8.714451 12.415248 6.526083 7.760995 27 C 4.967477 8.005173 11.027510 4.824557 6.581326 28 C 6.084588 9.979801 13.511971 7.437814 8.762330 29 C 6.286458 9.364394 12.243247 5.993456 7.732826 30 C 6.762838 10.273238 13.435586 7.210840 8.751228 31 C 8.194578 11.665084 14.695576 8.437736 9.987392 32 H 2.779033 2.381533 6.067893 3.302794 4.077930 33 H 3.339744 3.899867 7.421089 2.562095 2.075130 34 H 3.327043 2.309030 6.395687 3.350387 2.059502 35 H 4.385494 4.992478 6.959897 2.519683 5.193944 36 H 4.792731 3.970002 5.478176 3.099248 5.152521 37 H 3.834294 4.668211 7.096923 3.841207 5.928414 38 H 5.211154 4.581488 6.361589 0.972319 2.492373 39 H 6.448615 4.490774 4.494517 2.324287 3.866863 40 H 6.940273 2.571228 2.606956 5.834925 5.072639 41 H 8.342752 5.191403 2.596015 4.751947 5.410383 42 H 5.805429 3.106821 5.821996 4.844729 2.128836 43 H 2.454235 6.804445 11.093915 6.153120 6.665271 44 H 8.042145 6.160224 6.756826 4.640644 3.128827 45 H 4.446118 8.707972 12.661337 7.039747 8.055932 46 H 4.891285 7.368324 10.096538 3.867782 5.866020 47 H 6.788081 10.848338 14.510093 8.485801 9.698854 48 H 7.106961 9.826711 12.352730 6.131589 7.994538 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967689 2.255850 0.000000 9 N 7.609552 10.663811 12.730616 0.000000 10 C 3.197275 2.982268 4.422398 10.315730 0.000000 11 C 2.488973 4.473405 5.862000 10.038163 1.558814 12 C 3.532723 2.428375 3.602885 10.317846 1.548875 13 C 4.647933 3.362834 4.199102 11.764856 1.535959 14 C 3.030564 5.405564 6.924607 10.115402 2.552606 15 C 1.295926 4.929143 6.480433 8.866422 2.545181 16 C 5.505950 4.193977 4.366866 12.869797 2.575183 17 C 5.471204 3.661122 4.525548 12.154476 2.547076 18 C 1.378694 6.016319 7.784955 6.865582 4.404422 19 C 6.838837 5.091042 4.839919 14.169362 3.864693 20 C 6.810643 4.649410 4.983344 13.511672 3.841328 21 C 6.033566 2.199837 1.321850 12.262870 3.532246 22 C 2.313115 6.493641 7.967137 7.770314 4.786896 23 C 7.377823 5.257293 5.110504 14.437730 4.329265 24 C 2.456036 6.720762 8.646507 5.390158 5.504963 25 C 6.433105 1.322148 1.354853 11.768126 4.084453 26 C 3.735057 7.952280 9.793079 4.831895 6.808663 27 C 2.834901 6.440427 8.542241 4.834452 5.529399 28 C 4.871594 8.793482 10.714916 3.509022 7.898502 29 C 4.217821 7.448513 9.580805 3.511581 6.821630 30 C 5.066451 8.570392 10.619576 2.595381 7.905915 31 C 6.468037 9.698382 11.763396 1.159612 9.226411 32 H 3.327087 4.964039 5.975632 10.936278 2.141834 33 H 2.940999 2.716484 4.200886 9.325692 2.162367 34 H 3.963706 3.304068 3.917953 10.955831 2.197212 35 H 2.798403 5.327318 7.104892 9.326706 2.824713 36 H 4.063835 5.509697 6.830678 11.074535 2.769639 37 H 3.273955 6.411381 7.882706 10.188217 3.500170 38 H 3.758879 2.000149 4.091334 9.619175 1.934405 39 H 5.238677 3.566868 4.853710 11.448890 2.708103 40 H 7.575187 5.908144 5.357150 15.012314 4.726864 41 H 7.550854 5.240324 5.595386 13.920341 4.710303 42 H 6.355527 3.227542 2.150854 12.858435 3.921034 43 H 3.355244 7.340101 8.712079 7.736558 5.803125 44 H 7.158293 2.101011 2.148986 11.969040 4.924221 45 H 4.091360 8.411427 10.104165 5.634151 7.119308 46 H 2.461068 5.629301 7.798278 5.654204 4.722922 47 H 5.835867 9.773869 11.635159 3.488798 8.888251 48 H 4.850069 7.532942 9.720979 3.493037 7.133056 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081566 0.000000 15 C 1.507025 2.892269 3.867348 2.493819 0.000000 16 C 3.173010 3.085692 1.393390 3.859425 4.490452 17 C 3.557835 3.644793 1.394750 3.618246 4.906230 18 C 3.671335 4.390762 5.883862 4.291000 2.217237 19 C 4.450755 4.387593 2.448620 4.880439 5.828768 20 C 4.735821 4.804301 2.438019 4.683219 6.161379 21 C 4.826920 2.529375 3.452449 6.031742 5.404832 22 C 3.915543 4.534745 6.174735 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202024 6.525056 24 C 4.936923 5.496846 7.012081 5.346375 3.584050 25 C 5.612070 3.472980 4.080621 6.529608 6.168958 26 C 6.158958 6.675956 8.318080 6.586650 4.723080 27 C 5.214416 5.678871 6.994709 5.425116 4.119271 28 C 7.350360 7.785761 9.413004 7.668712 5.971556 29 C 6.575383 6.946457 8.261464 6.692274 5.504191 30 C 7.531144 7.905127 9.390067 7.716539 6.299792 31 C 8.911609 9.227525 10.690920 9.029898 7.717183 32 H 1.093884 2.827334 2.628895 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175628 2.618878 34 H 2.743005 1.089171 2.866597 4.223858 3.054088 35 H 2.164646 4.179445 3.549318 1.090393 2.748819 36 H 2.171201 4.246900 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022623 1.092554 2.726860 38 H 3.222406 2.419334 2.720806 3.771883 3.750697 39 H 3.737922 3.885601 2.128408 3.606945 4.928011 40 H 5.167161 5.066206 3.424111 5.667727 6.473074 41 H 5.614699 5.714451 3.422377 5.379483 7.016632 42 H 4.981804 2.865564 3.745354 6.269509 5.555495 43 H 4.951031 5.405474 7.173814 5.815564 3.496365 44 H 6.468585 4.456013 4.879434 7.253673 7.021181 45 H 6.341025 6.897335 8.601453 6.865051 4.848798 46 H 4.564510 5.031210 6.130408 4.701220 3.713343 47 H 8.288519 8.712962 10.405920 8.628131 6.867543 48 H 7.040396 7.345930 8.495972 7.042672 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623582 6.791237 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755072 1.390404 8.129556 2.423753 0.000000 21 C 3.491759 4.159085 6.818419 4.215562 4.791854 22 C 6.646792 7.273688 1.367406 8.001188 8.542298 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890910 7.762442 1.475678 9.245004 9.135369 25 C 4.666050 4.190033 7.299436 5.280032 4.851722 26 C 9.115337 9.127102 2.510762 10.481134 10.494485 27 C 8.058938 7.517321 2.482092 9.366388 8.896032 28 C 10.301874 10.113307 3.780892 11.660626 11.493875 29 C 9.375993 8.681295 3.761776 10.665404 10.048635 30 C 10.420916 9.916503 4.270238 11.746659 11.294471 31 C 11.767713 11.135102 5.705981 13.078523 12.502744 32 H 2.754500 3.835485 4.311137 3.979365 4.804532 33 H 4.136650 4.474070 3.596599 5.461206 5.726621 34 H 2.925427 4.168169 4.666862 4.207785 5.167316 35 H 4.583821 3.832201 4.100554 5.607216 4.993676 36 H 3.406237 2.990241 5.353786 4.191223 3.845355 37 H 4.579311 4.618850 4.323585 5.545388 5.575182 38 H 3.999835 2.888777 4.900287 5.050725 4.202145 39 H 3.348938 1.083057 6.579400 3.865514 2.147202 40 H 2.151803 3.864851 8.640558 1.082387 3.408843 41 H 3.838073 2.163536 8.897337 3.398483 1.083084 42 H 3.389160 4.640239 7.065916 4.039960 5.153765 43 H 7.562930 8.310615 2.211318 8.906852 9.566121 44 H 5.551209 4.730314 8.029452 6.047706 5.283384 45 H 9.255990 9.530190 2.741044 10.622072 10.870141 46 H 7.278570 6.543924 2.668203 8.543999 7.914416 47 H 11.243189 11.149547 4.656573 12.609539 12.527837 48 H 9.700020 8.750834 4.629251 10.935673 10.086064 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793905 8.835902 0.000000 24 C 7.817020 2.539588 9.776613 0.000000 25 C 2.088616 7.704301 5.338475 7.997312 0.000000 26 C 8.938966 3.035939 11.084370 1.399933 9.195437 27 C 7.884294 3.763272 9.710488 1.399827 7.702751 28 C 9.965319 4.416114 12.180648 2.421252 10.009198 29 C 9.027882 4.946908 10.939495 2.420815 8.652372 30 C 10.006991 5.211785 12.117227 2.794780 9.764380 31 C 11.236790 6.623737 13.388206 4.230548 10.841745 32 H 4.831097 4.224014 4.836643 5.693118 5.969602 33 H 3.243407 3.829500 6.113356 4.585543 3.882363 34 H 2.647156 4.489169 5.156178 5.921529 4.135070 35 H 6.336586 4.874079 5.750357 4.904304 6.507985 36 H 6.022260 5.793401 4.349351 6.405498 6.493224 37 H 6.910323 4.662609 5.961437 5.391951 7.551029 38 H 3.710283 5.646804 5.099115 5.568622 3.194227 39 H 4.615833 7.252682 3.371002 7.380114 4.214243 40 H 4.697750 8.506246 2.160709 9.964711 6.002151 41 H 5.603650 9.413104 2.143075 9.806606 5.336355 42 H 1.080393 6.910515 4.872167 8.184714 3.148067 43 H 7.604661 1.079786 9.805183 2.944074 8.506702 44 H 3.132449 8.545009 5.901584 8.591544 1.080254 45 H 9.156169 2.749300 11.340010 2.161333 9.637406 46 H 7.197645 4.021169 8.793305 2.144979 6.899018 47 H 10.864997 5.081477 13.177752 3.404590 10.970289 48 H 9.296419 5.885197 11.079646 3.404221 8.682633 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726474 4.789518 6.796211 6.025004 6.925625 34 H 6.986984 6.324516 8.191598 7.632510 8.477397 35 H 6.201695 4.737541 7.149401 5.917429 7.029269 36 H 7.666862 6.402975 8.731529 7.639925 8.721937 37 H 6.497232 5.641536 7.608496 6.888023 7.781207 38 H 6.926345 5.151291 7.762799 6.223346 7.459303 39 H 8.772880 6.957420 9.651422 8.028834 9.322673 40 H 11.143015 10.193598 12.371240 11.519813 12.545814 41 H 11.188296 9.440408 12.115194 10.514621 11.810791 42 H 9.238853 8.418554 10.348202 9.620558 10.522983 43 H 2.934094 4.300164 4.263565 5.301776 5.288124 44 H 9.792635 8.146965 10.498721 8.976906 10.127202 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238680 3.322204 0.000000 34 H 9.840997 2.599030 1.779351 0.000000 35 H 8.278148 3.058740 4.261111 4.720134 0.000000 36 H 10.008272 2.496810 4.737945 4.537818 1.776506 37 H 9.099723 2.478567 4.893220 4.857090 1.774729 38 H 8.624274 4.034606 2.557302 3.475645 3.466685 39 H 10.472450 4.285708 4.507764 4.622780 3.501496 40 H 13.904328 4.514568 6.141127 4.681947 6.487701 41 H 12.955656 5.777860 6.575291 6.168810 5.545208 42 H 11.801526 4.751553 3.639208 2.544055 6.733990 43 H 6.629020 5.160643 4.661183 5.263392 5.932398 44 H 11.108804 6.907185 4.771609 5.186596 7.116738 45 H 4.584772 6.835423 5.986968 7.042430 6.638843 46 H 4.601056 5.573717 4.243885 5.789893 3.927042 47 H 2.673484 8.952191 7.713029 9.051003 8.152400 48 H 2.675298 8.048724 6.475243 8.136740 6.159141 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807580 0.000000 39 H 3.114189 4.662201 2.413476 0.000000 40 H 5.007817 6.207911 6.026127 4.947820 0.000000 41 H 4.500218 6.268652 4.752600 2.497633 4.296163 42 H 6.248682 7.041151 4.525509 5.267141 4.289696 43 H 6.833331 5.630714 6.634502 8.310801 9.344182 44 H 7.180127 8.307861 3.719395 4.592601 6.800085 45 H 7.953071 6.665729 7.481913 9.286315 11.196315 46 H 5.601852 5.076276 4.192831 5.928599 9.423363 47 H 9.703384 8.498854 8.809604 10.713126 13.283095 48 H 7.904871 7.330866 6.277391 7.993192 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055511 0.000000 43 H 10.456076 7.579683 0.000000 44 H 5.570312 4.163438 9.350209 0.000000 45 H 11.633148 9.333741 2.299867 10.316041 0.000000 46 H 8.415292 7.800389 4.763205 7.314302 4.292756 47 H 13.169189 11.201602 4.722873 11.469417 2.457479 48 H 10.449429 9.982964 6.317881 8.883979 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833005 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408667335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986957927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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= 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000227 -0.000001907 -0.000001147 2 9 0.000000165 -0.000001312 -0.000000357 3 9 0.000000004 0.000000955 -0.000000219 4 8 0.000000119 0.000001090 0.000000446 5 7 -0.000000067 -0.000000553 0.000001287 6 7 0.000000033 -0.000000146 -0.000000865 7 7 0.000000004 0.000000267 0.000001993 8 7 -0.000000072 -0.000000516 0.000002935 9 7 -0.000000041 0.000001212 0.000000303 10 6 -0.000000016 0.000000131 -0.000000183 11 6 -0.000000014 -0.000000367 -0.000001017 12 6 0.000000034 -0.000000785 0.000000798 13 6 -0.000000058 0.000000577 -0.000000019 14 6 -0.000000034 0.000000601 -0.000001706 15 6 -0.000000130 -0.000000645 -0.000000915 16 6 0.000000005 -0.000000201 -0.000000426 17 6 -0.000000123 0.000000979 -0.000000040 18 6 0.000000211 -0.000000793 -0.000000623 19 6 0.000000035 -0.000000219 -0.000000272 20 6 0.000000032 0.000001476 0.000000023 21 6 0.000000019 -0.000000749 0.000002282 22 6 0.000000063 -0.000001653 -0.000001026 23 6 -0.000000212 0.000000711 -0.000000255 24 6 0.000000013 -0.000000381 -0.000000530 25 6 0.000000155 0.000000072 0.000002708 26 6 0.000000019 -0.000000875 -0.000000642 27 6 -0.000000021 0.000000524 -0.000000168 28 6 0.000000093 -0.000000514 -0.000000390 29 6 -0.000000155 0.000000979 0.000000014 30 6 -0.000000039 0.000000461 -0.000000120 31 6 -0.000000068 0.000000818 0.000000193 32 1 0.000000018 -0.000000710 -0.000001269 33 1 0.000000030 -0.000000687 0.000000851 34 1 0.000000139 -0.000001512 0.000000475 35 1 -0.000000103 0.000001165 -0.000001460 36 1 -0.000000029 0.000000903 -0.000001728 37 1 -0.000000003 0.000000393 -0.000002382 38 1 -0.000000165 0.000000875 0.000000873 39 1 -0.000000160 0.000001772 0.000000256 40 1 0.000000024 -0.000000722 -0.000000479 41 1 -0.000000168 0.000002150 0.000000125 42 1 0.000000131 -0.000001613 0.000001714 43 1 0.000000157 -0.000002276 -0.000001045 44 1 -0.000000068 0.000000815 0.000003300 45 1 0.000000119 -0.000001538 -0.000001049 46 1 -0.000000051 0.000000945 -0.000000020 47 1 0.000000068 -0.000000853 -0.000000600 48 1 -0.000000118 0.000001653 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000000917 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 0.000000049 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -4.50D-11 DEPred=-1.77D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.01193890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 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 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.770616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716871 2.594893 2 9 0 -3.549018 -0.961849 1.776664 3 9 0 -6.994105 -0.947368 -1.385876 4 8 0 -0.814746 0.224935 -1.275975 5 7 0 -2.101904 2.015408 0.698690 6 7 0 1.550927 -1.060915 0.252292 7 7 0 -1.836214 2.723540 -0.423184 8 7 0 -3.642103 3.569129 0.631618 9 7 0 8.616248 1.014752 -1.665546 10 6 0 -1.510493 -0.227552 -0.142386 11 6 0 -0.881039 -1.589880 0.279219 12 6 0 -1.350825 0.812442 0.994245 13 6 0 -2.997670 -0.432027 -0.467447 14 6 0 -0.814501 -2.562922 -0.902287 15 6 0 0.484312 -1.420831 0.894333 16 6 0 -3.942821 -0.785162 0.493553 17 6 0 -3.470367 -0.263550 -1.768793 18 6 0 2.651575 -0.990972 1.079624 19 6 0 -5.287141 -0.963891 0.218980 20 6 0 -4.810630 -0.433432 -2.097511 21 6 0 -3.185544 2.525988 1.302959 22 6 0 2.407049 -1.309681 2.386693 23 6 0 -5.697938 -0.780534 -1.092153 24 6 0 3.945297 -0.575426 0.504096 25 6 0 -2.786478 3.642793 -0.416287 26 6 0 5.143791 -0.717368 1.213517 27 6 0 3.978004 -0.023375 -0.781861 28 6 0 6.346649 -0.308200 0.660814 29 6 0 5.176106 0.387211 -1.344900 30 6 0 6.366443 0.247976 -0.623227 31 6 0 7.610792 0.671975 -1.200507 32 1 0 -1.537713 -2.008198 1.047576 33 1 0 -0.294328 1.072324 1.085251 34 1 0 -1.710208 0.424357 1.946362 35 1 0 -0.148930 -2.172582 -1.672746 36 1 0 -1.807669 -2.710412 -1.333195 37 1 0 -0.435149 -3.531220 -0.567376 38 1 0 -0.997096 1.175219 -1.371440 39 1 0 -2.754320 0.001163 -2.537048 40 1 0 -5.985202 -1.234243 1.000762 41 1 0 -5.166136 -0.300293 -3.111887 42 1 0 -3.593482 2.113624 2.214437 43 1 0 3.090658 -1.315296 3.222507 44 1 0 -2.856935 4.391234 -1.192058 45 1 0 5.146233 -1.162932 2.202315 46 1 0 3.049898 0.079725 -1.331653 47 1 0 7.271346 -0.422566 1.214917 48 1 0 5.194717 0.816571 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443033 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605404 4.266533 6.290536 0.000000 5 N 5.066728 3.481411 6.087453 2.960045 0.000000 6 N 2.560455 5.323811 8.701382 3.096033 4.796478 7 N 5.960388 4.621160 6.403607 2.830843 1.353013 8 N 7.148892 4.674351 5.975361 4.776661 2.188781 9 N 9.351761 12.796463 15.735669 9.472024 11.021330 10 C 3.851080 2.894397 5.668722 1.404931 2.467396 11 C 2.836571 3.123280 6.368277 2.390937 3.829434 12 C 3.658205 2.931269 6.372481 2.405503 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855207 14 C 3.924387 4.149434 6.405575 2.812791 5.018131 15 C 1.746809 4.154145 7.832640 3.017671 4.305174 16 C 5.227570 1.353762 3.587325 3.733146 3.357715 17 C 6.243754 3.614425 3.609843 2.744778 3.626956 18 C 2.535818 6.239718 9.955890 4.363790 5.637286 19 C 6.533475 2.333978 2.342982 4.863180 4.387719 20 C 7.389967 4.108542 2.353320 4.132246 4.599212 21 C 5.931040 3.538575 5.813706 4.191232 1.341681 22 C 1.716823 5.997321 10.136333 5.113722 5.851173 23 C 7.488397 3.588989 1.339461 4.989020 4.894473 24 C 3.983694 7.611407 11.107694 5.144633 6.581712 25 C 7.093368 5.156863 6.301890 4.038384 2.088109 26 C 4.710919 8.714461 12.415243 6.526077 7.761005 27 C 4.967477 8.005176 11.027501 4.824548 6.581333 28 C 6.084588 9.979810 13.511965 7.437807 8.762342 29 C 6.286458 9.364396 12.243236 5.993446 7.732833 30 C 6.762838 10.273243 13.435577 7.210831 8.751238 31 C 8.194579 11.665088 14.695565 8.437727 9.987403 32 H 2.779035 2.381547 6.067888 3.302795 4.077920 33 H 3.339757 3.899861 7.421094 2.562088 2.075130 34 H 3.327040 2.309023 6.395703 3.350385 2.059503 35 H 4.385494 4.992485 6.959876 2.519688 5.193946 36 H 4.792727 3.970011 5.478158 3.099264 5.152524 37 H 3.834286 4.668230 7.096911 3.841212 5.928412 38 H 5.211164 4.581476 6.361580 0.972319 2.492380 39 H 6.448610 4.490774 4.494517 2.324290 3.866889 40 H 6.940286 2.571228 2.606957 5.834925 5.072621 41 H 8.342748 5.191402 2.596015 4.751950 5.410405 42 H 5.805420 3.106792 5.822042 4.844739 2.128836 43 H 2.454235 6.804461 11.093918 6.153116 6.665278 44 H 8.042154 6.160178 6.756805 4.640649 3.128826 45 H 4.446119 8.707986 12.661335 7.039742 8.055943 46 H 4.891284 7.368324 10.096527 3.867772 5.866022 47 H 6.788082 10.848349 14.510088 8.485794 9.698867 48 H 7.106961 9.826711 12.352716 6.131579 7.994544 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663836 12.730632 0.000000 10 C 3.197273 2.982262 4.422401 10.315727 0.000000 11 C 2.488973 4.473402 5.861999 10.038161 1.558814 12 C 3.532722 2.428374 3.602884 10.317848 1.548875 13 C 4.647930 3.362817 4.199105 11.764851 1.535959 14 C 3.030565 5.405564 6.924612 10.115401 2.552608 15 C 1.295926 4.929148 6.480434 8.866422 2.545181 16 C 5.505952 4.193947 4.366846 12.869795 2.575183 17 C 5.471194 3.661123 4.525582 12.154463 2.547077 18 C 1.378694 6.016335 7.784961 6.865582 4.404422 19 C 6.838837 5.091014 4.839906 14.169358 3.864693 20 C 6.810632 4.649408 4.983381 13.511658 3.841329 21 C 6.033567 2.199838 1.321850 12.262877 3.532252 22 C 2.313115 6.493656 7.967140 7.770314 4.786897 23 C 7.377817 5.257277 5.110519 14.437720 4.329266 24 C 2.456037 6.720781 8.646516 5.390158 5.504961 25 C 6.433113 1.322148 1.354853 11.768152 4.084451 26 C 3.735057 7.952302 9.793089 4.831895 6.808663 27 C 2.834901 6.440444 8.542250 4.834451 5.529395 28 C 4.871594 8.793506 10.714929 3.509022 7.898501 29 C 4.217821 7.448532 9.580816 3.511581 6.821626 30 C 5.066451 8.570415 10.619589 2.595381 7.905912 31 C 6.468037 9.698406 11.763411 1.159612 9.226408 32 H 3.327088 4.964028 5.975621 10.936278 2.141833 33 H 2.941003 2.716487 4.200882 9.325694 2.162366 34 H 3.963699 3.304068 3.917953 10.955827 2.197213 35 H 2.798408 5.327320 7.104899 9.326709 2.824711 36 H 4.063837 5.509697 6.830686 11.074537 2.769645 37 H 3.273951 6.411380 7.882709 10.188210 3.500172 38 H 3.758885 2.000152 4.091346 9.619181 1.934403 39 H 5.238662 3.566886 4.853760 11.448874 2.708103 40 H 7.575189 5.908110 5.357122 15.012313 4.726864 41 H 7.550839 5.240331 5.595438 13.920322 4.710303 42 H 6.355521 3.227543 2.150854 12.858433 3.921042 43 H 3.355244 7.340117 8.712082 7.736559 5.803127 44 H 7.158305 2.101010 2.148986 11.969075 4.924217 45 H 4.091360 8.411450 10.104175 5.634152 7.119309 46 H 2.461068 5.629313 7.798285 5.654204 4.722916 47 H 5.835867 9.773894 11.635173 3.488798 8.888251 48 H 4.850069 7.532959 9.720991 3.493037 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908652 3.081563 0.000000 15 C 1.507025 2.892269 3.867347 2.493818 0.000000 16 C 3.173014 3.085688 1.393390 3.859428 4.490457 17 C 3.557826 3.644804 1.394750 3.618227 4.906223 18 C 3.671335 4.390764 5.883861 4.291000 2.217238 19 C 4.450756 4.387594 2.448620 4.880436 5.828770 20 C 4.735811 4.804311 2.438019 4.683198 6.161371 21 C 4.826920 2.529374 3.452460 6.031746 5.404831 22 C 3.915543 4.534748 6.174737 4.771413 2.436475 23 C 5.073285 5.078190 2.793414 5.202011 6.525053 24 C 4.936923 5.496848 7.012079 5.346375 3.584050 25 C 5.612067 3.472980 4.080610 6.529609 6.168961 26 C 6.158958 6.675960 8.318079 6.586648 4.723080 27 C 5.214415 5.678870 6.994703 5.425118 4.119271 28 C 7.350360 7.785765 9.413002 7.668711 5.971556 29 C 6.575382 6.946456 8.261458 6.692276 5.504191 30 C 7.531143 7.905129 9.390062 7.716539 6.299791 31 C 8.911608 9.227527 10.690914 9.029897 7.717183 32 H 1.093884 2.827328 2.628894 2.152375 2.111177 33 H 2.842754 1.091791 3.461502 4.175632 2.618884 34 H 2.742999 1.089171 2.866605 4.223853 3.054080 35 H 2.164646 4.179445 3.549310 1.090393 2.748822 36 H 2.171201 4.246903 2.712316 1.092620 3.446458 37 H 2.164334 4.705797 4.022624 1.092554 2.726855 38 H 3.222409 2.419338 2.720797 3.771889 3.750703 39 H 3.737909 3.885615 2.128408 3.606921 4.928000 40 H 5.167164 5.066203 3.424111 5.667728 6.473079 41 H 5.614686 5.714464 3.422377 5.379457 7.016621 42 H 4.981803 2.865563 3.745375 6.269513 5.555488 43 H 4.951031 5.405478 7.173817 5.815562 3.496365 44 H 6.468582 4.456012 4.879418 7.253675 7.021187 45 H 6.341025 6.897341 8.601454 6.865048 4.848798 46 H 4.564510 5.031206 6.130401 4.701225 3.713343 47 H 8.288518 8.712967 10.405918 8.628129 6.867543 48 H 7.040395 7.345928 8.495964 7.042674 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791229 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390403 8.129548 2.423753 0.000000 21 C 3.491751 4.159123 6.818420 4.215564 4.791896 22 C 6.646800 7.273683 1.367406 8.001195 8.542294 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890913 7.762433 1.475678 9.245005 9.135359 25 C 4.666019 4.190047 7.299449 5.280003 4.851734 26 C 9.115342 9.127094 2.510762 10.481136 10.494476 27 C 8.058937 7.517309 2.482092 9.366385 8.896020 28 C 10.301876 10.113297 3.780893 11.660627 11.493865 29 C 9.375990 8.681282 3.761776 10.665399 10.048621 30 C 10.420916 9.916491 4.270238 11.746657 11.294458 31 C 11.767712 11.135090 5.705981 13.078519 12.502730 32 H 2.754506 3.835476 4.311138 3.979367 4.804523 33 H 4.136648 4.474075 3.596606 5.461207 5.726627 34 H 2.925432 4.168183 4.666857 4.207794 5.167333 35 H 4.583818 3.832175 4.100557 5.607207 4.993648 36 H 3.406239 2.990224 5.353786 4.191218 3.845334 37 H 4.579319 4.618833 4.323578 5.545391 5.575163 38 H 3.999823 2.888774 4.900296 5.050714 4.202140 39 H 3.348937 1.083056 6.579389 3.865514 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163535 8.897326 3.398482 1.083084 42 H 3.389166 4.640284 7.065908 4.039979 5.153818 43 H 7.562939 8.310613 2.211318 8.906861 9.566118 44 H 5.551173 4.730321 8.029469 6.047669 5.283387 45 H 9.255997 9.530183 2.741044 10.622078 10.870134 46 H 7.278565 6.543911 2.668203 8.543993 7.914402 47 H 11.243193 11.149539 4.656573 12.609541 12.527827 48 H 9.700015 8.750819 4.629251 10.935666 10.086049 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793931 8.835903 0.000000 24 C 7.817023 2.539588 9.776608 0.000000 25 C 2.088616 7.704312 5.338466 7.997329 0.000000 26 C 8.938970 3.035940 11.084367 1.399933 9.195457 27 C 7.884297 3.763272 9.710480 1.399827 7.702768 28 C 9.965324 4.416115 12.180644 2.421252 10.009221 29 C 9.027885 4.946908 10.939486 2.420815 8.652392 30 C 10.006996 5.211786 12.117220 2.794780 9.764403 31 C 11.236795 6.623738 13.388197 4.230547 10.841770 32 H 4.831088 4.224016 4.836639 5.693119 5.969591 33 H 3.243403 3.829509 6.113360 4.585548 3.882362 34 H 2.647156 4.489164 5.156193 5.921524 4.135069 35 H 6.336592 4.874082 5.750337 4.904309 6.507990 36 H 6.022269 5.793398 4.349336 6.405499 6.493228 37 H 6.910325 4.662601 5.961428 5.391945 7.551029 38 H 3.710295 5.646813 5.099106 5.568631 3.194234 39 H 4.615880 7.252674 3.371002 7.380101 4.214277 40 H 4.697738 8.506256 2.160709 9.964715 6.002112 41 H 5.603702 9.413096 2.143075 9.806592 5.336381 42 H 1.080393 6.910504 4.872209 8.184708 3.148067 43 H 7.604659 1.079786 9.805186 2.944074 8.506715 44 H 3.132450 8.545024 5.901565 8.591567 1.080254 45 H 9.156172 2.749302 11.340009 2.161333 9.637426 46 H 7.197646 4.021169 8.793295 2.144979 6.899031 47 H 10.865002 5.081478 13.177748 3.404590 10.970314 48 H 9.296423 5.885197 11.079634 3.404221 8.682651 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140805 8.074821 7.519128 8.387942 33 H 5.726482 4.789518 6.796218 6.025003 6.925627 34 H 6.986981 6.324509 8.191595 7.632503 8.477393 35 H 6.201698 4.737547 7.149403 5.917434 7.029273 36 H 7.666861 6.402980 8.731529 7.639929 8.721939 37 H 6.497223 5.641533 7.608488 6.888020 7.781201 38 H 6.926354 5.151296 7.762808 6.223350 7.459310 39 H 8.772867 6.957404 9.651408 8.028818 9.322658 40 H 11.143021 10.193597 12.371244 11.519811 12.545814 41 H 11.188283 9.440392 12.115179 10.514603 11.810775 42 H 9.238847 8.418548 10.348197 9.620554 10.522978 43 H 2.934095 4.300163 4.263566 5.301776 5.288124 44 H 9.792662 8.146988 10.498752 8.976933 10.127233 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238683 3.322204 0.000000 34 H 9.840993 2.599019 1.779351 0.000000 35 H 8.278151 3.058740 4.261115 4.720130 0.000000 36 H 10.008274 2.496808 4.737950 4.537816 1.776506 37 H 9.099717 2.478571 4.893222 4.857082 1.774729 38 H 8.624280 4.034606 2.557304 3.475649 3.466690 39 H 10.472434 4.285696 4.507771 4.622795 3.501463 40 H 13.904327 4.514572 6.141127 4.681954 6.487696 41 H 12.955638 5.777848 6.575299 6.168828 5.545174 42 H 11.801523 4.751544 3.639200 2.544053 6.733995 43 H 6.629020 5.160645 4.661193 5.263388 5.932400 44 H 11.108837 6.907173 4.771609 5.186596 7.116743 45 H 4.584772 6.835425 5.986979 7.042428 6.638844 46 H 4.601056 5.573717 4.243881 5.789884 3.927051 47 H 2.673484 8.952193 7.713037 9.051001 8.152402 48 H 2.675298 8.048723 6.475240 8.136733 6.159147 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969461 4.807585 0.000000 39 H 3.114169 4.662177 2.413480 0.000000 40 H 5.007815 6.207919 6.026114 4.947820 0.000000 41 H 4.500191 6.268626 4.752597 2.497633 4.296163 42 H 6.248691 7.041151 4.525521 5.267191 4.289703 43 H 6.833328 5.630705 6.634512 8.310795 9.344194 44 H 7.180130 8.307861 3.719400 4.592630 6.800038 45 H 7.953068 6.665718 7.481923 9.286304 11.196324 46 H 5.601859 5.076277 4.192833 5.928583 9.423359 47 H 9.703383 8.498845 8.809614 10.713113 13.283101 48 H 7.904877 7.330865 6.277394 7.993174 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055573 0.000000 43 H 10.456071 7.579671 0.000000 44 H 5.570330 4.163439 9.350227 0.000000 45 H 11.633136 9.333734 2.299869 10.316067 0.000000 46 H 8.415275 7.800384 4.763204 7.314320 4.292755 47 H 13.169174 11.201597 4.722874 11.469450 2.457479 48 H 10.449410 9.982960 6.317881 8.884005 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408150651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986441181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 592. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000074 -0.000001727 -0.000001235 2 9 0.000000018 -0.000001318 -0.000000617 3 9 -0.000000192 0.000000966 -0.000000246 4 8 -0.000000061 0.000000559 0.000000147 5 7 0.000000093 -0.000000553 0.000002034 6 7 0.000000074 -0.000000268 -0.000000541 7 7 -0.000000156 0.000000146 0.000002374 8 7 -0.000000021 -0.000000286 0.000002562 9 7 -0.000000220 0.000001205 0.000000439 10 6 -0.000000016 0.000000010 0.000000314 11 6 -0.000000010 -0.000000089 -0.000001059 12 6 0.000000084 -0.000000595 0.000000635 13 6 -0.000000010 0.000000194 -0.000000265 14 6 -0.000000028 0.000000580 -0.000001743 15 6 0.000000328 -0.000000655 -0.000000972 16 6 0.000000071 -0.000000513 0.000000001 17 6 0.000000005 0.000001336 0.000000172 18 6 -0.000000225 -0.000000644 -0.000001082 19 6 0.000000056 -0.000000218 -0.000000406 20 6 -0.000000306 0.000001502 0.000000009 21 6 0.000000358 -0.000001346 0.000001494 22 6 0.000000282 -0.000001820 -0.000000935 23 6 0.000000168 0.000000776 -0.000000133 24 6 0.000000010 -0.000000319 -0.000000578 25 6 -0.000000209 0.000000594 0.000002908 26 6 0.000000097 -0.000000856 -0.000000803 27 6 -0.000000086 0.000000534 -0.000000093 28 6 -0.000000099 -0.000000489 -0.000000364 29 6 -0.000000108 0.000000876 0.000000153 30 6 -0.000000119 0.000000486 -0.000000092 31 6 0.000000248 0.000000850 -0.000000018 32 1 0.000000086 -0.000000777 -0.000001283 33 1 0.000000049 -0.000000870 0.000000858 34 1 0.000000101 -0.000001324 0.000000386 35 1 -0.000000058 0.000001179 -0.000001451 36 1 -0.000000077 0.000000919 -0.000001756 37 1 -0.000000021 0.000000384 -0.000002414 38 1 -0.000000130 0.000001039 0.000000931 39 1 -0.000000048 0.000001861 0.000000190 40 1 0.000000090 -0.000000780 -0.000000523 41 1 -0.000000171 0.000002240 0.000000120 42 1 0.000000020 -0.000001537 0.000001741 43 1 0.000000205 -0.000002274 -0.000000958 44 1 -0.000000066 0.000000875 0.000003314 45 1 0.000000118 -0.000001570 -0.000000958 46 1 -0.000000056 0.000000893 -0.000000030 47 1 0.000000108 -0.000000831 -0.000000588 48 1 -0.000000106 0.000001655 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000929 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 0.000000107 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 1.86D-11 DEPred=-1.77D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.35997678D-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= 2.96486185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90908 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00001 -0.00001 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 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0.00000 3.13423 D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12287 D87 3.13061 0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93238 -0.00000 0.00000 -0.00001 -0.00001 -2.93238 D90 0.21103 -0.00000 0.00000 -0.00001 -0.00001 0.21103 D91 0.22474 -0.00000 0.00000 -0.00001 -0.00001 0.22473 D92 -2.91504 -0.00000 0.00000 -0.00001 -0.00001 -2.91505 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12981 D102 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.124458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716869 2.594895 2 9 0 -3.549001 -0.961927 1.776661 3 9 0 -6.994122 -0.947322 -1.385840 4 8 0 -0.814751 0.224913 -1.275979 5 7 0 -2.101894 2.015399 0.698676 6 7 0 1.550928 -1.060926 0.252291 7 7 0 -1.836173 2.723535 -0.423188 8 7 0 -3.642090 3.569124 0.631566 9 7 0 8.616242 1.014779 -1.665538 10 6 0 -1.510494 -0.227570 -0.142386 11 6 0 -0.881037 -1.589896 0.279218 12 6 0 -1.350829 0.812428 0.994243 13 6 0 -2.997673 -0.432040 -0.467440 14 6 0 -0.814495 -2.562934 -0.902293 15 6 0 0.484313 -1.420843 0.894332 16 6 0 -3.942815 -0.785202 0.493559 17 6 0 -3.470384 -0.263514 -1.768775 18 6 0 2.651574 -0.990974 1.079624 19 6 0 -5.287139 -0.963915 0.218995 20 6 0 -4.810653 -0.433375 -2.097482 21 6 0 -3.185552 2.525977 1.302914 22 6 0 2.407047 -1.309678 2.386695 23 6 0 -5.697950 -0.780507 -1.092127 24 6 0 3.945295 -0.575425 0.504097 25 6 0 -2.786434 3.642792 -0.416314 26 6 0 5.143787 -0.717348 1.213526 27 6 0 3.978003 -0.023388 -0.781865 28 6 0 6.346644 -0.308176 0.660824 29 6 0 5.176104 0.387201 -1.344904 30 6 0 6.366439 0.247987 -0.623223 31 6 0 7.610787 0.671992 -1.200502 32 1 0 -1.537708 -2.008220 1.047573 33 1 0 -0.294331 1.072302 1.085262 34 1 0 -1.710227 0.424349 1.946357 35 1 0 -0.148921 -2.172591 -1.672747 36 1 0 -1.807663 -2.710419 -1.333205 37 1 0 -0.435147 -3.531234 -0.567383 38 1 0 -0.997084 1.175201 -1.371438 39 1 0 -2.754345 0.001224 -2.537028 40 1 0 -5.985193 -1.234290 1.000775 41 1 0 -5.166170 -0.300194 -3.111850 42 1 0 -3.593517 2.113613 2.214380 43 1 0 3.090654 -1.315285 3.222511 44 1 0 -2.856867 4.391237 -1.192083 45 1 0 5.146228 -1.162900 2.202329 46 1 0 3.049899 0.079697 -1.331663 47 1 0 7.271339 -0.422525 1.214933 48 1 0 5.194716 0.816551 -2.340207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443001 0.000000 3 F 8.743274 4.676589 0.000000 4 O 4.605398 4.266535 6.290535 0.000000 5 N 5.066719 3.481471 6.087432 2.960040 0.000000 6 N 2.560455 5.323793 8.701394 3.096034 4.796472 7 N 5.960367 4.621228 6.403619 2.830842 1.353013 8 N 7.148892 4.674434 5.975310 4.776642 2.188782 9 N 9.351761 12.796453 15.735677 9.472026 11.021305 10 C 3.851072 2.894396 5.668721 1.404932 2.467397 11 C 2.836570 3.123253 6.368291 2.390933 3.829438 12 C 3.658196 2.931292 6.372462 2.405506 1.448654 13 C 5.009057 2.370808 4.132866 2.418774 2.855207 14 C 3.924393 4.149401 6.405608 2.812780 5.018130 15 C 1.746808 4.154121 7.832650 3.017670 4.305172 16 C 5.227553 1.353762 3.587325 3.733146 3.357742 17 C 6.243760 3.614426 3.609843 2.744775 3.626917 18 C 2.535818 6.239698 9.955897 4.363789 5.637274 19 C 6.533463 2.333978 2.342982 4.863179 4.387732 20 C 7.389974 4.108542 2.353320 4.132244 4.599171 21 C 5.931045 3.538645 5.813640 4.191215 1.341681 22 C 1.716823 5.997297 10.136336 5.113720 5.851161 23 C 7.488396 3.588988 1.339462 4.989018 4.894455 24 C 3.983694 7.611391 11.107701 5.144633 6.581696 25 C 7.093354 5.156945 6.301886 4.038373 2.088111 26 C 4.710919 8.714441 12.415250 6.526076 7.760983 27 C 4.967476 8.005167 11.027510 4.824551 6.581322 28 C 6.084588 9.979793 13.511972 7.437807 8.762318 29 C 6.286457 9.364388 12.243245 5.993450 7.732820 30 C 6.762838 10.273231 13.435585 7.210833 8.751218 31 C 8.194579 11.665078 14.695574 8.437729 9.987381 32 H 2.779034 2.381512 6.067905 3.302793 4.077935 33 H 3.339732 3.899871 7.421080 2.562101 2.075130 34 H 3.327047 2.309036 6.395668 3.350388 2.059502 35 H 4.385495 4.992461 6.959913 2.519679 5.193941 36 H 4.792734 3.969980 5.478197 3.099246 5.152521 37 H 3.834299 4.668186 7.096945 3.841204 5.928414 38 H 5.211147 4.581497 6.361586 0.972319 2.492371 39 H 6.448622 4.490774 4.494518 2.324286 3.866831 40 H 6.940269 2.571228 2.606956 5.834925 5.072648 41 H 8.342762 5.191403 2.596015 4.751948 5.410349 42 H 5.805440 3.106852 5.821943 4.844722 2.128836 43 H 2.454235 6.804436 11.093917 6.153113 6.665264 44 H 8.042135 6.160265 6.756822 4.640639 3.128828 45 H 4.446119 8.707961 12.661341 7.039739 8.055919 46 H 4.891284 7.368319 10.096537 3.867778 5.866020 47 H 6.788082 10.848329 14.510094 8.485793 9.698840 48 H 7.106961 9.826707 12.352727 6.131584 7.994534 6 7 8 9 10 6 N 0.000000 7 N 5.123561 0.000000 8 N 6.967686 2.255850 0.000000 9 N 7.609552 10.663782 12.730595 0.000000 10 C 3.197273 2.982271 4.422395 10.315726 0.000000 11 C 2.488973 4.473405 5.862000 10.038162 1.558813 12 C 3.532724 2.428374 3.602885 10.317842 1.548875 13 C 4.647933 3.362840 4.199095 11.764852 1.535959 14 C 3.030564 5.405564 6.924604 10.115403 2.552606 15 C 1.295926 4.929136 6.480433 8.866423 2.545180 16 C 5.505946 4.193996 4.366879 12.869791 2.575182 17 C 5.471210 3.661108 4.525509 12.154472 2.547077 18 C 1.378694 6.016303 7.784950 6.865582 4.404419 19 C 6.838836 5.091056 4.839921 14.169357 3.864692 20 C 6.810651 4.649395 4.983296 13.511670 3.841328 21 C 6.033567 2.199836 1.321851 12.262861 3.532242 22 C 2.313114 6.493625 7.967135 7.770314 4.786892 23 C 7.377827 5.257292 5.110476 14.437726 4.329265 24 C 2.456036 6.720742 8.646498 5.390158 5.504959 25 C 6.433095 1.322148 1.354852 11.768093 4.084454 26 C 3.735057 7.952254 9.793066 4.831895 6.808659 27 C 2.834900 6.440409 8.542232 4.834452 5.529396 28 C 4.871594 8.793455 10.714901 3.509023 7.898497 29 C 4.217820 7.448493 9.580794 3.511581 6.821627 30 C 5.066451 8.570367 10.619561 2.595381 7.905911 31 C 6.468037 9.698356 11.763379 1.159612 9.226407 32 H 3.327087 4.964044 5.975638 10.936278 2.141835 33 H 2.941000 2.716481 4.200887 9.325690 2.162369 34 H 3.963714 3.304068 3.917956 10.955836 2.197211 35 H 2.798402 5.327314 7.104884 9.326706 2.824712 36 H 4.063835 5.509701 6.830673 11.074535 2.769639 37 H 3.273954 6.411381 7.882705 10.188219 3.500170 38 H 3.758872 2.000147 4.091326 9.619161 1.934405 39 H 5.238686 3.566839 4.853657 11.448887 2.708103 40 H 7.575183 5.908165 5.357166 15.012309 4.726863 41 H 7.550865 5.240298 5.595320 13.920339 4.710303 42 H 6.355534 3.227542 2.150853 12.858437 3.921029 43 H 3.355244 7.340082 8.712076 7.736558 5.803121 44 H 7.158279 2.101011 2.148986 11.968995 4.924222 45 H 4.091361 8.411400 10.104152 5.634152 7.119304 46 H 2.461066 5.629290 7.798274 5.654204 4.722920 47 H 5.835867 9.773839 11.635141 3.488799 8.888246 48 H 4.850068 7.532925 9.720968 3.493037 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525525 2.529291 0.000000 14 C 1.532056 3.908653 3.081569 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173005 3.085692 1.393390 3.859419 4.490448 17 C 3.557848 3.644781 1.394750 3.618268 4.906238 18 C 3.671335 4.390760 5.883860 4.291001 2.217237 19 C 4.450754 4.387590 2.448620 4.880439 5.828767 20 C 4.735834 4.804287 2.438019 4.683244 6.161389 21 C 4.826920 2.529375 3.452436 6.031738 5.404835 22 C 3.915543 4.534742 6.174734 4.771418 2.436475 23 C 5.073298 5.078174 2.793414 5.202039 6.525061 24 C 4.936922 5.496845 7.012079 5.346375 3.584050 25 C 5.612070 3.472981 4.080624 6.529606 6.168953 26 C 6.158958 6.675952 8.318077 6.586653 4.723080 27 C 5.214414 5.678873 6.994706 5.425112 4.119270 28 C 7.350360 7.785756 9.413001 7.668714 5.971556 29 C 6.575382 6.946458 8.261461 6.692271 5.504190 30 C 7.531143 7.905125 9.390064 7.716539 6.299791 31 C 8.911609 9.227523 10.690916 9.029898 7.717183 32 H 1.093884 2.827335 2.628899 2.152375 2.111176 33 H 2.842750 1.091791 3.461501 4.175629 2.618876 34 H 2.743008 1.089171 2.866590 4.223860 3.054095 35 H 2.164646 4.179445 3.549320 1.090393 2.748819 36 H 2.171201 4.246900 2.712321 1.092620 3.446459 37 H 2.164334 4.705799 4.022627 1.092554 2.726860 38 H 3.222404 2.419336 2.720807 3.771881 3.750692 39 H 3.737939 3.885587 2.128408 3.606976 4.928023 40 H 5.167157 5.066205 3.424111 5.667722 6.473070 41 H 5.614716 5.714434 3.422377 5.379517 7.016645 42 H 4.981806 2.865566 3.745336 6.269506 5.555502 43 H 4.951031 5.405470 7.173812 5.815567 3.496365 44 H 6.468585 4.456013 4.879440 7.253672 7.021174 45 H 6.341026 6.897329 8.601451 6.865056 4.848798 46 H 4.564508 5.031216 6.130406 4.701212 3.713341 47 H 8.288519 8.712956 10.405916 8.628135 6.867543 48 H 7.040394 7.345933 8.495968 7.042666 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623578 6.791240 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755072 1.390404 8.129560 2.423753 0.000000 21 C 3.491763 4.159046 6.818420 4.215554 4.791806 22 C 6.646788 7.273691 1.367406 8.001186 8.542303 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890906 7.762443 1.475678 9.245001 9.135372 25 C 4.666071 4.190008 7.299421 5.280047 4.851693 26 C 9.115332 9.127103 2.510762 10.481130 10.494488 27 C 8.058934 7.517321 2.482092 9.366385 8.896033 28 C 10.301868 10.113307 3.780892 11.660622 11.493876 29 C 9.375989 8.681293 3.761776 10.665400 10.048634 30 C 10.420911 9.916501 4.270238 11.746655 11.294471 31 C 11.767709 11.135100 5.705981 13.078519 12.502743 32 H 2.754496 3.835499 4.311137 3.979366 4.804548 33 H 4.136649 4.474063 3.596594 5.461202 5.726612 34 H 2.925420 4.168154 4.666869 4.207773 5.167298 35 H 4.583816 3.832221 4.100553 5.607216 4.993698 36 H 3.406230 2.990269 5.353786 4.191224 3.845387 37 H 4.579304 4.618874 4.323587 5.545389 5.575211 38 H 3.999840 2.888769 4.900278 5.050729 4.202138 39 H 3.348938 1.083057 6.579406 3.865515 2.147203 40 H 2.151803 3.864852 8.640553 1.082387 3.408843 41 H 3.838073 2.163536 8.897345 3.398483 1.083084 42 H 3.389153 4.640195 7.065925 4.039937 5.153709 43 H 7.562925 8.310617 2.211319 8.906850 9.566124 44 H 5.551234 4.730294 8.029432 6.047728 5.283361 45 H 9.255985 9.530192 2.741045 10.622070 10.870146 46 H 7.278566 6.543924 2.668203 8.543996 7.914416 47 H 11.243183 11.149547 4.656573 12.609535 12.527839 48 H 9.700016 8.750830 4.629251 10.935669 10.086062 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793871 8.835904 0.000000 24 C 7.817019 2.539588 9.776613 0.000000 25 C 2.088615 7.704289 5.338467 7.997292 0.000000 26 C 8.938962 3.035939 11.084371 1.399933 9.195412 27 C 7.884293 3.763272 9.710487 1.399827 7.702734 28 C 9.965313 4.416113 12.180648 2.421252 10.009170 29 C 9.027879 4.946908 10.939493 2.420815 8.652350 30 C 10.006986 5.211785 12.117225 2.794780 9.764353 31 C 11.236783 6.623738 13.388203 4.230548 10.841716 32 H 4.831101 4.224015 4.836653 5.693117 5.969609 33 H 3.243410 3.829490 6.113348 4.585540 3.882361 34 H 2.647158 4.489175 5.156161 5.921536 4.135071 35 H 6.336579 4.874080 5.750369 4.904303 6.507979 36 H 6.022254 5.793402 4.349369 6.405498 6.493225 37 H 6.910322 4.662613 5.961455 5.391952 7.551028 38 H 3.710276 5.646795 5.099113 5.568611 3.194220 39 H 4.615785 7.252687 3.371003 7.380118 4.214200 40 H 4.697753 8.506242 2.160709 9.964707 6.002177 41 H 5.603591 9.413112 2.143075 9.806611 5.336310 42 H 1.080393 6.910527 4.872120 8.184723 3.148066 43 H 7.604663 1.079786 9.805184 2.944075 8.506687 44 H 3.132449 8.544991 5.901583 8.591517 1.080254 45 H 9.156164 2.749300 11.340012 2.161333 9.637381 46 H 7.197647 4.021170 8.793303 2.144979 6.899007 47 H 10.864989 5.081476 13.177752 3.404591 10.970259 48 H 9.296417 5.885197 11.079643 3.404220 8.682613 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454246 2.455532 1.435769 32 H 6.807074 6.140803 8.074820 7.519126 8.387941 33 H 5.726467 4.789523 6.796205 6.025008 6.925624 34 H 6.986989 6.324525 8.191602 7.632518 8.477403 35 H 6.201698 4.737536 7.149403 5.917424 7.029268 36 H 7.666865 6.402971 8.731531 7.639921 8.721936 37 H 6.497237 5.641532 7.608501 6.888020 7.781208 38 H 6.926332 5.151281 7.762785 6.223335 7.459291 39 H 8.772883 6.957421 9.651423 8.028833 9.322673 40 H 11.143010 10.193594 12.371235 11.519809 12.545809 41 H 11.188302 9.440410 12.115198 10.514621 11.810793 42 H 9.238860 8.418561 10.348208 9.620564 10.522988 43 H 2.934093 4.300164 4.263564 5.301777 5.288124 44 H 9.792602 8.146940 10.498684 8.976875 10.127166 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238680 3.322202 0.000000 34 H 9.841003 2.599033 1.779351 0.000000 35 H 8.278148 3.058739 4.261113 4.720137 0.000000 36 H 10.008272 2.496810 4.737946 4.537817 1.776506 37 H 9.099725 2.478567 4.893220 4.857093 1.774729 38 H 8.624261 4.034607 2.557308 3.475645 3.466681 39 H 10.472449 4.285725 4.507756 4.622765 3.501527 40 H 13.904323 4.514564 6.141125 4.681938 6.487697 41 H 12.955656 5.777879 6.575280 6.168789 5.545239 42 H 11.801531 4.751558 3.639213 2.544059 6.733985 43 H 6.629021 5.160643 4.661172 5.263397 5.932399 44 H 11.108764 6.907192 4.771606 5.186597 7.116731 45 H 4.584772 6.835425 5.986957 7.042433 6.638847 46 H 4.601056 5.573715 4.243897 5.789904 3.927032 47 H 2.673484 8.952192 7.713020 9.051006 8.152404 48 H 2.675299 8.048722 6.475251 8.136749 6.159134 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807577 0.000000 39 H 3.114226 4.662235 2.413460 0.000000 40 H 5.007812 6.207905 6.026132 4.947821 0.000000 41 H 4.500259 6.268692 4.752589 2.497634 4.296163 42 H 6.248673 7.041151 4.525502 5.267094 4.289685 43 H 6.833333 5.630719 6.634491 8.310805 9.344178 44 H 7.180130 8.307859 3.719389 4.592560 6.800118 45 H 7.953076 6.665738 7.481899 9.286320 11.196311 46 H 5.601843 5.076267 4.192825 5.928600 9.423360 47 H 9.703388 8.498862 8.809589 10.713128 13.283090 48 H 7.904865 7.330859 6.277383 7.993189 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055446 0.000000 43 H 10.456083 7.579697 0.000000 44 H 5.570271 4.163438 9.350189 0.000000 45 H 11.633156 9.333748 2.299865 10.316008 0.000000 46 H 8.415294 7.800398 4.763206 7.314283 4.292755 47 H 13.169193 11.201607 4.722872 11.469377 2.457479 48 H 10.449427 9.982970 6.317882 8.883950 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629034 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6416414320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5994704715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2396 905. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2803 2461. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000356 -0.000002086 -0.000001062 2 9 0.000000151 -0.000001290 -0.000000236 3 9 0.000000111 0.000000922 -0.000000251 4 8 -0.000000020 0.000001363 0.000000508 5 7 -0.000000206 -0.000000479 0.000000976 6 7 -0.000000118 -0.000000231 -0.000000928 7 7 0.000000314 0.000000513 0.000001957 8 7 -0.000000037 -0.000000755 0.000003084 9 7 0.000000060 0.000001102 0.000000274 10 6 0.000000017 0.000000041 -0.000000464 11 6 0.000000063 -0.000000428 -0.000001014 12 6 0.000000030 -0.000000771 0.000000839 13 6 -0.000000052 0.000000418 0.000000189 14 6 -0.000000075 0.000000658 -0.000001645 15 6 -0.000000124 -0.000000430 -0.000001030 16 6 -0.000000024 -0.000000291 -0.000000626 17 6 -0.000000236 0.000001209 -0.000000019 18 6 0.000000275 -0.000000923 -0.000000534 19 6 -0.000000001 -0.000000138 -0.000000259 20 6 0.000000119 0.000001416 -0.000000015 21 6 -0.000000158 -0.000000549 0.000002681 22 6 -0.000000028 -0.000001492 -0.000000970 23 6 -0.000000350 0.000000720 -0.000000239 24 6 0.000000092 -0.000000414 -0.000000452 25 6 0.000000233 -0.000000086 0.000002478 26 6 0.000000018 -0.000000840 -0.000000558 27 6 0.000000021 0.000000551 -0.000000239 28 6 0.000000212 -0.000000443 -0.000000562 29 6 -0.000000067 0.000001042 -0.000000048 30 6 0.000000007 0.000000329 -0.000000011 31 6 -0.000000364 0.000000971 0.000000282 32 1 0.000000042 -0.000000725 -0.000001294 33 1 -0.000000006 -0.000000661 0.000000813 34 1 0.000000103 -0.000001504 0.000000532 35 1 -0.000000111 0.000001139 -0.000001459 36 1 -0.000000043 0.000000921 -0.000001750 37 1 -0.000000017 0.000000386 -0.000002403 38 1 0.000000009 0.000000836 0.000001010 39 1 -0.000000261 0.000001627 0.000000177 40 1 0.000000023 -0.000000719 -0.000000484 41 1 -0.000000149 0.000002109 0.000000114 42 1 0.000000178 -0.000001673 0.000001715 43 1 0.000000146 -0.000002300 -0.000001061 44 1 -0.000000074 0.000000787 0.000003314 45 1 0.000000116 -0.000001563 -0.000001087 46 1 -0.000000073 0.000000978 -0.000000029 47 1 0.000000022 -0.000000888 -0.000000617 48 1 -0.000000125 0.000001643 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000106 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 4.55D-11 DEPred=-6.12D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.91141969D-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= 2.96486162D-03 Quartic linear search produced a step of -0.74478. Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 -0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A55 2.14086 0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 -0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D3 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83084 -0.00000 -0.00001 -0.00001 -0.00002 -2.83086 D6 -0.74548 0.00000 -0.00002 -0.00001 -0.00003 -0.74550 D7 1.36992 0.00000 -0.00001 -0.00001 -0.00002 1.36990 D8 3.03581 -0.00000 0.00000 0.00000 0.00001 3.03581 D9 0.01144 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.480224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716867 2.594899 2 9 0 -3.549020 -0.961871 1.776658 3 9 0 -6.994103 -0.947349 -1.385885 4 8 0 -0.814740 0.224931 -1.275966 5 7 0 -2.101906 2.015403 0.698692 6 7 0 1.550927 -1.060920 0.252294 7 7 0 -1.836206 2.723536 -0.423178 8 7 0 -3.642104 3.569126 0.631608 9 7 0 8.616243 1.014759 -1.665555 10 6 0 -1.510491 -0.227557 -0.142381 11 6 0 -0.881038 -1.589885 0.279226 12 6 0 -1.350830 0.812437 0.994252 13 6 0 -2.997667 -0.432029 -0.467447 14 6 0 -0.814503 -2.562929 -0.902278 15 6 0 0.484313 -1.420834 0.894338 16 6 0 -3.942820 -0.785172 0.493548 17 6 0 -3.470362 -0.263539 -1.768792 18 6 0 2.651576 -0.990972 1.079624 19 6 0 -5.287140 -0.963896 0.218972 20 6 0 -4.810626 -0.433413 -2.097513 21 6 0 -3.185551 2.525984 1.302952 22 6 0 2.407052 -1.309677 2.386695 23 6 0 -5.697936 -0.780523 -1.092159 24 6 0 3.945297 -0.575426 0.504094 25 6 0 -2.786469 3.642792 -0.416289 26 6 0 5.143791 -0.717363 1.213515 27 6 0 3.978001 -0.023379 -0.781864 28 6 0 6.346648 -0.308195 0.660810 29 6 0 5.176102 0.387207 -1.344906 30 6 0 6.366440 0.247978 -0.623233 31 6 0 7.610787 0.671978 -1.200515 32 1 0 -1.537712 -2.008200 1.047585 33 1 0 -0.294334 1.072319 1.085266 34 1 0 -1.710220 0.424352 1.946367 35 1 0 -0.148939 -2.172587 -1.672742 36 1 0 -1.807673 -2.710426 -1.333178 37 1 0 -0.435143 -3.531224 -0.567366 38 1 0 -0.997091 1.175214 -1.371433 39 1 0 -2.754314 0.001181 -2.537044 40 1 0 -5.985203 -1.234254 1.000750 41 1 0 -5.166130 -0.300262 -3.111888 42 1 0 -3.593499 2.113619 2.214425 43 1 0 3.090661 -1.315287 3.222509 44 1 0 -2.856918 4.391234 -1.192060 45 1 0 5.146235 -1.162924 2.202315 46 1 0 3.049894 0.079716 -1.331656 47 1 0 7.271346 -0.422555 1.214913 48 1 0 5.194712 0.816564 -2.340206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443036 0.000000 3 F 8.743282 4.676589 0.000000 4 O 4.605396 4.266533 6.290537 0.000000 5 N 5.066727 3.481424 6.087442 2.960044 0.000000 6 N 2.560455 5.323810 8.701383 3.096025 4.796480 7 N 5.960381 4.621173 6.403601 2.830843 1.353013 8 N 7.148894 4.674371 5.975344 4.776659 2.188781 9 N 9.351761 12.796465 15.735660 9.472013 11.021328 10 C 3.851077 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123272 6.368282 2.390936 3.829434 12 C 3.658203 2.931274 6.372475 2.405504 1.448654 13 C 5.009066 2.370808 4.132866 2.418775 2.855204 14 C 3.924388 4.149418 6.405579 2.812794 5.018131 15 C 1.746809 4.154144 7.832644 3.017665 4.305175 16 C 5.227574 1.353762 3.587325 3.733146 3.357718 17 C 6.243758 3.614425 3.609843 2.744779 3.626945 18 C 2.535818 6.239720 9.955891 4.363780 5.637286 19 C 6.533482 2.333978 2.342982 4.863180 4.387718 20 C 7.389973 4.108542 2.353320 4.132247 4.599198 21 C 5.931044 3.538593 5.813687 4.191230 1.341681 22 C 1.716823 5.997325 10.136339 5.113712 5.851172 23 C 7.488404 3.588989 1.339461 4.989021 4.894464 24 C 3.983694 7.611409 11.107692 5.144622 6.581712 25 C 7.093364 5.156881 6.301881 4.038382 2.088110 26 C 4.710919 8.714464 12.415243 6.526065 7.761004 27 C 4.967477 8.005177 11.027495 4.824537 6.581334 28 C 6.084588 9.979813 13.511963 7.437796 8.762341 29 C 6.286457 9.364397 12.243227 5.993436 7.732834 30 C 6.762838 10.273245 13.435570 7.210820 8.751238 31 C 8.194579 11.665090 14.695558 8.437716 9.987402 32 H 2.779035 2.381536 6.067898 3.302795 4.077919 33 H 3.339748 3.899864 7.421089 2.562090 2.075130 34 H 3.327045 2.309027 6.395693 3.350385 2.059503 35 H 4.385500 4.992469 6.959868 2.519685 5.193943 36 H 4.792726 3.969989 5.478163 3.099276 5.152526 37 H 3.834285 4.668218 7.096925 3.841212 5.928412 38 H 5.211157 4.581480 6.361576 0.972319 2.492379 39 H 6.448613 4.490774 4.494517 2.324291 3.866874 40 H 6.940293 2.571228 2.606957 5.834925 5.072623 41 H 8.342755 5.191402 2.596015 4.751951 5.410388 42 H 5.805430 3.106809 5.822017 4.844737 2.128836 43 H 2.454235 6.804466 11.093924 6.153106 6.665276 44 H 8.042147 6.160197 6.756800 4.640648 3.128827 45 H 4.446119 8.707989 12.661338 7.039730 8.055942 46 H 4.891284 7.368324 10.096519 3.867762 5.866025 47 H 6.788082 10.848352 14.510086 8.485782 9.698865 48 H 7.106961 9.826711 12.352705 6.131569 7.994545 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967695 2.255851 0.000000 9 N 7.609551 10.663823 12.730625 0.000000 10 C 3.197271 2.982262 4.422401 10.315723 0.000000 11 C 2.488973 4.473401 5.862000 10.038162 1.558814 12 C 3.532727 2.428374 3.602885 10.317851 1.548875 13 C 4.647929 3.362818 4.199103 11.764844 1.535959 14 C 3.030565 5.405565 6.924611 10.115404 2.552608 15 C 1.295926 4.929145 6.480436 8.866422 2.545180 16 C 5.505951 4.193953 4.366853 12.869792 2.575182 17 C 5.471192 3.661115 4.525566 12.154453 2.547077 18 C 1.378694 6.016327 7.784961 6.865582 4.404419 19 C 6.838837 5.091018 4.839907 14.169354 3.864693 20 C 6.810632 4.649398 4.983359 13.511647 3.841329 21 C 6.033571 2.199837 1.321850 12.262878 3.532251 22 C 2.313115 6.493646 7.967141 7.770314 4.786894 23 C 7.377817 5.257273 5.110506 14.437712 4.329266 24 C 2.456036 6.720771 8.646515 5.390158 5.504958 25 C 6.433110 1.322148 1.354853 11.768137 4.084451 26 C 3.735057 7.952291 9.793087 4.831895 6.808659 27 C 2.834901 6.440435 8.542248 4.834452 5.529392 28 C 4.871594 8.793494 10.714926 3.509022 7.898497 29 C 4.217821 7.448523 9.580813 3.511581 6.821622 30 C 5.066451 8.570403 10.619585 2.595381 7.905909 31 C 6.468037 9.698394 11.763405 1.159612 9.226404 32 H 3.327088 4.964028 5.975623 10.936279 2.141833 33 H 2.941010 2.716485 4.200882 9.325701 2.162367 34 H 3.963709 3.304068 3.917955 10.955838 2.197212 35 H 2.798413 5.327317 7.104893 9.326716 2.824708 36 H 4.063839 5.509706 6.830688 11.074543 2.769649 37 H 3.273945 6.411380 7.882710 10.188206 3.500172 38 H 3.758880 2.000151 4.091343 9.619170 1.934403 39 H 5.238661 3.566871 4.853737 11.448860 2.708104 40 H 7.575189 5.908117 5.357130 15.012311 4.726863 41 H 7.550840 5.240316 5.595408 13.920308 4.710304 42 H 6.355530 3.227542 2.150854 12.858442 3.921040 43 H 3.355244 7.340106 8.712083 7.736558 5.803123 44 H 7.158298 2.101011 2.148986 11.969052 4.924218 45 H 4.091360 8.411438 10.104173 5.634152 7.119306 46 H 2.461067 5.629307 7.798284 5.654204 4.722913 47 H 5.835867 9.773881 11.635169 3.488798 8.888247 48 H 4.850069 7.532951 9.720987 3.493038 7.133048 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908654 3.081562 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173012 3.085688 1.393390 3.859420 4.490457 17 C 3.557832 3.644798 1.394750 3.618236 4.906225 18 C 3.671335 4.390767 5.883859 4.291001 2.217238 19 C 4.450756 4.387591 2.448620 4.880430 5.828772 20 C 4.735818 4.804304 2.438019 4.683207 6.161376 21 C 4.826921 2.529375 3.452456 6.031745 5.404835 22 C 3.915543 4.534749 6.174738 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202014 6.525057 24 C 4.936922 5.496852 7.012076 5.346376 3.584050 25 C 5.612068 3.472980 4.080611 6.529610 6.168960 26 C 6.158958 6.675963 8.318077 6.586650 4.723080 27 C 5.214414 5.678875 6.994698 5.425118 4.119271 28 C 7.350360 7.785767 9.412998 7.668713 5.971556 29 C 6.575382 6.946462 8.261452 6.692277 5.504190 30 C 7.531143 7.905133 9.390057 7.716540 6.299791 31 C 8.911608 9.227531 10.690909 9.029899 7.717183 32 H 1.093884 2.827324 2.628898 2.152376 2.111177 33 H 2.842754 1.091791 3.461501 4.175636 2.618885 34 H 2.743000 1.089171 2.866602 4.223853 3.054087 35 H 2.164646 4.179446 3.549300 1.090393 2.748826 36 H 2.171201 4.246905 2.712318 1.092620 3.446459 37 H 2.164334 4.705797 4.022627 1.092554 2.726852 38 H 3.222408 2.419340 2.720796 3.771891 3.750699 39 H 3.737918 3.885609 2.128409 3.606936 4.928003 40 H 5.167163 5.066202 3.424111 5.667719 6.473081 41 H 5.614695 5.714456 3.422377 5.379471 7.016626 42 H 4.981804 2.865564 3.745367 6.269511 5.555496 43 H 4.951031 5.405477 7.173818 5.815564 3.496365 44 H 6.468583 4.456012 4.879420 7.253676 7.021183 45 H 6.341025 6.897342 8.601452 6.865050 4.848798 46 H 4.564509 5.031213 6.130395 4.701224 3.713342 47 H 8.288519 8.712969 10.405915 8.628131 6.867543 48 H 7.040395 7.345934 8.495957 7.042675 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791227 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129547 2.423753 0.000000 21 C 3.491753 4.159106 6.818424 4.215560 4.791874 22 C 6.646803 7.273684 1.367406 8.001199 8.542297 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890912 7.762427 1.475678 9.245004 9.135355 25 C 4.666028 4.190036 7.299442 5.280008 4.851719 26 C 9.115342 9.127089 2.510762 10.481137 10.494473 27 C 8.058934 7.517301 2.482092 9.366381 8.896012 28 C 10.301876 10.113291 3.780893 11.660626 11.493859 29 C 9.375987 8.681272 3.761776 10.665394 10.048610 30 C 10.420913 9.916482 4.270238 11.746654 11.294449 31 C 11.767710 11.135080 5.705981 13.078516 12.502720 32 H 2.754506 3.835487 4.311138 3.979370 4.804535 33 H 4.136648 4.474072 3.596608 5.461204 5.726622 34 H 2.925429 4.168177 4.666867 4.207789 5.167324 35 H 4.583805 3.832171 4.100564 5.607195 4.993644 36 H 3.406227 2.990242 5.353788 4.191209 3.845350 37 H 4.579317 4.618846 4.323574 5.545393 5.575180 38 H 3.999824 2.888767 4.900287 5.050714 4.202134 39 H 3.348938 1.083056 6.579385 3.865515 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897325 3.398483 1.083084 42 H 3.389164 4.640266 7.065920 4.039970 5.153793 43 H 7.562943 8.310613 2.211318 8.906866 9.566121 44 H 5.551183 4.730312 8.029458 6.047678 5.283374 45 H 9.255999 9.530180 2.741044 10.622080 10.870133 46 H 7.278562 6.543902 2.668203 8.543988 7.914393 47 H 11.243193 11.149532 4.656573 12.609541 12.527822 48 H 9.700011 8.750808 4.629251 10.935660 10.086036 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793915 8.835908 0.000000 24 C 7.817027 2.539588 9.776606 0.000000 25 C 2.088616 7.704306 5.338460 7.997320 0.000000 26 C 8.938974 3.035939 11.084366 1.399933 9.195447 27 C 7.884300 3.763272 9.710474 1.399827 7.702759 28 C 9.965327 4.416114 12.180640 2.421252 10.009209 29 C 9.027888 4.946908 10.939478 2.420815 8.652381 30 C 10.006999 5.211785 12.117213 2.794780 9.764390 31 C 11.236797 6.623737 13.388189 4.230548 10.841756 32 H 4.831088 4.224016 4.836648 5.693119 5.969592 33 H 3.243403 3.829505 6.113356 4.585553 3.882361 34 H 2.647157 4.489173 5.156185 5.921535 4.135070 35 H 6.336587 4.874088 5.750329 4.904315 6.507985 36 H 6.022268 5.793398 4.349340 6.405502 6.493235 37 H 6.910326 4.662598 5.961439 5.391940 7.551030 38 H 3.710293 5.646804 5.099102 5.568621 3.194231 39 H 4.615859 7.252672 3.371003 7.380094 4.214257 40 H 4.697740 8.506262 2.160709 9.964715 6.002123 41 H 5.603674 9.413099 2.143075 9.806587 5.336358 42 H 1.080393 6.910517 4.872188 8.184719 3.148067 43 H 7.604664 1.079786 9.805191 2.944074 8.506706 44 H 3.132450 8.545013 5.901562 8.591553 1.080254 45 H 9.156176 2.749301 11.340010 2.161333 9.637416 46 H 7.197650 4.021169 8.793287 2.144979 6.899024 47 H 10.865005 5.081478 13.177746 3.404591 10.970301 48 H 9.296425 5.885197 11.079624 3.404221 8.682641 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807075 6.140805 8.074821 7.519128 8.387942 33 H 5.726484 4.789528 6.796221 6.025013 6.925634 34 H 6.986991 6.324521 8.191605 7.632515 8.477404 35 H 6.201706 4.737551 7.149411 5.917439 7.029279 36 H 7.666864 6.402983 8.731533 7.639933 8.721943 37 H 6.497219 5.641527 7.608484 6.888014 7.781196 38 H 6.926344 5.151287 7.762797 6.223341 7.459299 39 H 8.772860 6.957394 9.651399 8.028805 9.322646 40 H 11.143023 10.193595 12.371245 11.519808 12.545813 41 H 11.188278 9.440382 12.115172 10.514591 11.810764 42 H 9.238859 8.418558 10.348208 9.620563 10.522989 43 H 2.934095 4.300163 4.263565 5.301776 5.288124 44 H 9.792645 8.146974 10.498732 8.976915 10.127214 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238690 3.322199 0.000000 34 H 9.841004 2.599015 1.779351 0.000000 35 H 8.278158 3.058740 4.261122 4.720131 0.000000 36 H 10.008279 2.496805 4.737956 4.537813 1.776506 37 H 9.099713 2.478574 4.893223 4.857083 1.774729 38 H 8.624269 4.034606 2.557308 3.475650 3.466687 39 H 10.472421 4.285708 4.507767 4.622789 3.501466 40 H 13.904325 4.514573 6.141125 4.681949 6.487682 41 H 12.955625 5.777862 6.575293 6.168819 5.545174 42 H 11.801533 4.751544 3.639202 2.544055 6.733990 43 H 6.629020 5.160645 4.661187 5.263396 5.932407 44 H 11.108816 6.907175 4.771608 5.186597 7.116737 45 H 4.584772 6.835425 5.986978 7.042438 6.638852 46 H 4.601056 5.573716 4.243894 5.789896 3.927053 47 H 2.673484 8.952193 7.713039 9.051011 8.152410 48 H 2.675299 8.048723 6.475252 8.136744 6.159151 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969472 4.807584 0.000000 39 H 3.114198 4.662196 2.413470 0.000000 40 H 5.007801 6.207917 6.026115 4.947820 0.000000 41 H 4.500215 6.268648 4.752589 2.497633 4.296163 42 H 6.248686 7.041152 4.525519 5.267170 4.289698 43 H 6.833328 5.630703 6.634502 8.310792 9.344201 44 H 7.180139 8.307862 3.719397 4.592611 6.800051 45 H 7.953070 6.665715 7.481913 9.286299 11.196329 46 H 5.601862 5.076269 4.192825 5.928572 9.423356 47 H 9.703387 8.498842 8.809603 10.713104 13.283103 48 H 7.904882 7.330858 6.277385 7.993160 11.847293 41 42 43 44 45 41 H 0.000000 42 H 6.055544 0.000000 43 H 10.456073 7.579685 0.000000 44 H 5.570309 4.163439 9.350214 0.000000 45 H 11.633135 9.333747 2.299868 10.316051 0.000000 46 H 8.415264 7.800393 4.763204 7.314308 4.292755 47 H 13.169168 11.201609 4.722874 11.469430 2.457479 48 H 10.449394 9.982968 6.317881 8.883988 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832999 0.0629033 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411666746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989957179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2899 1143. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000097 -0.000001746 -0.000001244 2 9 0.000000048 -0.000001249 -0.000000413 3 9 -0.000000135 0.000000931 -0.000000259 4 8 -0.000000222 0.000000735 0.000000125 5 7 0.000000128 -0.000000319 0.000001862 6 7 0.000000059 -0.000000191 -0.000000740 7 7 -0.000000087 0.000000370 0.000001982 8 7 0.000000096 -0.000000459 0.000002700 9 7 -0.000000095 0.000001181 0.000000364 10 6 -0.000000028 -0.000000000 0.000000069 11 6 0.000000044 -0.000000088 -0.000001036 12 6 0.000000093 -0.000000722 0.000000578 13 6 0.000000006 0.000000051 -0.000000199 14 6 -0.000000046 0.000000665 -0.000001699 15 6 0.000000046 -0.000000662 -0.000000898 16 6 0.000000084 -0.000000535 -0.000000226 17 6 -0.000000057 0.000001498 0.000000216 18 6 0.000000004 -0.000000738 -0.000000748 19 6 -0.000000056 -0.000000147 -0.000000389 20 6 -0.000000184 0.000001426 0.000000018 21 6 -0.000000035 -0.000001147 0.000001880 22 6 0.000000187 -0.000001784 -0.000000953 23 6 0.000000097 0.000000787 -0.000000191 24 6 0.000000063 -0.000000359 -0.000000537 25 6 -0.000000020 0.000000295 0.000002861 26 6 0.000000117 -0.000000798 -0.000000746 27 6 -0.000000037 0.000000515 -0.000000135 28 6 -0.000000037 -0.000000389 -0.000000614 29 6 0.000000128 0.000000910 0.000000176 30 6 0.000000044 0.000000462 -0.000000099 31 6 -0.000000238 0.000000810 0.000000222 32 1 0.000000095 -0.000000875 -0.000001286 33 1 0.000000086 -0.000000854 0.000000831 34 1 0.000000046 -0.000001306 0.000000483 35 1 -0.000000035 0.000001156 -0.000001441 36 1 -0.000000072 0.000000959 -0.000001782 37 1 -0.000000046 0.000000366 -0.000002420 38 1 -0.000000001 0.000000993 0.000001024 39 1 -0.000000128 0.000001732 0.000000187 40 1 0.000000071 -0.000000758 -0.000000506 41 1 -0.000000147 0.000002175 0.000000130 42 1 0.000000095 -0.000001546 0.000001804 43 1 0.000000148 -0.000002295 -0.000001040 44 1 -0.000000075 0.000000819 0.000003342 45 1 0.000000106 -0.000001570 -0.000000986 46 1 -0.000000112 0.000000912 -0.000000059 47 1 0.000000036 -0.000000843 -0.000000600 48 1 -0.000000132 0.000001633 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003342 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000050 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -8.00D-11 DEPred=-3.48D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.26022127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486185D-03 Quartic linear search produced a step of -0.10511. Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 -0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 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2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.121609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716868 2.594897 2 9 0 -3.549017 -0.961878 1.776659 3 9 0 -6.994106 -0.947346 -1.385878 4 8 0 -0.814742 0.224930 -1.275969 5 7 0 -2.101905 2.015403 0.698690 6 7 0 1.550928 -1.060921 0.252293 7 7 0 -1.836205 2.723536 -0.423181 8 7 0 -3.642102 3.569126 0.631607 9 7 0 8.616244 1.014761 -1.665550 10 6 0 -1.510492 -0.227558 -0.142382 11 6 0 -0.881038 -1.589886 0.279223 12 6 0 -1.350829 0.812437 0.994250 13 6 0 -2.997668 -0.432030 -0.467446 14 6 0 -0.814502 -2.562929 -0.902282 15 6 0 0.484313 -1.420835 0.894336 16 6 0 -3.942819 -0.785176 0.493550 17 6 0 -3.470365 -0.263536 -1.768790 18 6 0 2.651576 -0.990973 1.079624 19 6 0 -5.287140 -0.963898 0.218976 20 6 0 -4.810630 -0.433408 -2.097508 21 6 0 -3.185550 2.525983 1.302950 22 6 0 2.407051 -1.309679 2.386694 23 6 0 -5.697938 -0.780521 -1.092154 24 6 0 3.945297 -0.575427 0.504095 25 6 0 -2.786467 3.642792 -0.416291 26 6 0 5.143790 -0.717358 1.213519 27 6 0 3.978003 -0.023385 -0.781866 28 6 0 6.346648 -0.308188 0.660815 29 6 0 5.176104 0.387201 -1.344907 30 6 0 6.366440 0.247979 -0.623231 31 6 0 7.610788 0.671979 -1.200512 32 1 0 -1.537711 -2.008203 1.047581 33 1 0 -0.294333 1.072318 1.085263 34 1 0 -1.710219 0.424352 1.946365 35 1 0 -0.148941 -2.172584 -1.672748 36 1 0 -1.807673 -2.710428 -1.333180 37 1 0 -0.435138 -3.531223 -0.567373 38 1 0 -0.997092 1.175213 -1.371435 39 1 0 -2.754319 0.001186 -2.537042 40 1 0 -5.985202 -1.234258 1.000754 41 1 0 -5.166137 -0.300253 -3.111883 42 1 0 -3.593497 2.113620 2.214424 43 1 0 3.090660 -1.315290 3.222508 44 1 0 -2.856917 4.391234 -1.192061 45 1 0 5.146234 -1.162914 2.202320 46 1 0 3.049897 0.079706 -1.331661 47 1 0 7.271344 -0.422544 1.214920 48 1 0 5.194715 0.816555 -2.340209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443030 0.000000 3 F 8.743280 4.676589 0.000000 4 O 4.605397 4.266534 6.290537 0.000000 5 N 5.066726 3.481429 6.087441 2.960045 0.000000 6 N 2.560455 5.323809 8.701385 3.096028 4.796480 7 N 5.960381 4.621179 6.403601 2.830843 1.353013 8 N 7.148893 4.674378 5.975341 4.776658 2.188781 9 N 9.351761 12.796464 15.735664 9.472017 11.021326 10 C 3.851077 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123271 6.368283 2.390936 3.829435 12 C 3.658202 2.931277 6.372474 2.405504 1.448654 13 C 5.009064 2.370808 4.132866 2.418775 2.855205 14 C 3.924389 4.149417 6.405582 2.812792 5.018131 15 C 1.746808 4.154141 7.832645 3.017666 4.305175 16 C 5.227570 1.353762 3.587325 3.733146 3.357721 17 C 6.243758 3.614426 3.609843 2.744778 3.626941 18 C 2.535818 6.239717 9.955892 4.363783 5.637286 19 C 6.533478 2.333978 2.342982 4.863180 4.387719 20 C 7.389973 4.108542 2.353320 4.132246 4.599195 21 C 5.931043 3.538599 5.813683 4.191229 1.341681 22 C 1.716823 5.997321 10.136338 5.113715 5.851172 23 C 7.488402 3.588989 1.339461 4.989020 4.894463 24 C 3.983694 7.611407 11.107694 5.144625 6.581711 25 C 7.093363 5.156888 6.301880 4.038382 2.088110 26 C 4.710919 8.714461 12.415244 6.526068 7.761001 27 C 4.967477 8.005177 11.027498 4.824542 6.581336 28 C 6.084588 9.979810 13.511964 7.437799 8.762337 29 C 6.286458 9.364397 12.243232 5.993440 7.732836 30 C 6.762838 10.273243 13.435574 7.210824 8.751236 31 C 8.194578 11.665089 14.695561 8.437719 9.987400 32 H 2.779034 2.381534 6.067899 3.302794 4.077921 33 H 3.339747 3.899866 7.421088 2.562091 2.075130 34 H 3.327044 2.309029 6.395691 3.350386 2.059503 35 H 4.385503 4.992467 6.959869 2.519681 5.193940 36 H 4.792725 3.969988 5.478168 3.099275 5.152528 37 H 3.834286 4.668218 7.096931 3.841209 5.928413 38 H 5.211157 4.581482 6.361576 0.972319 2.492378 39 H 6.448613 4.490774 4.494517 2.324290 3.866869 40 H 6.940289 2.571228 2.606956 5.834925 5.072626 41 H 8.342755 5.191402 2.596015 4.751950 5.410383 42 H 5.805429 3.106816 5.822012 4.844737 2.128836 43 H 2.454235 6.804461 11.093922 6.153108 6.665276 44 H 8.042147 6.160204 6.756800 4.640648 3.128827 45 H 4.446119 8.707984 12.661338 7.039733 8.055937 46 H 4.891284 7.368325 10.096523 3.867768 5.866031 47 H 6.788082 10.848348 14.510088 8.485785 9.698860 48 H 7.106961 9.826712 12.352710 6.131574 7.994548 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967695 2.255851 0.000000 9 N 7.609551 10.663822 12.730623 0.000000 10 C 3.197272 2.982264 4.422402 10.315724 0.000000 11 C 2.488973 4.473402 5.862001 10.038162 1.558814 12 C 3.532727 2.428374 3.602885 10.317850 1.548875 13 C 4.647930 3.362820 4.199103 11.764847 1.535959 14 C 3.030566 5.405565 6.924611 10.115405 2.552608 15 C 1.295926 4.929145 6.480436 8.866422 2.545180 16 C 5.505951 4.193957 4.366857 12.869792 2.575182 17 C 5.471196 3.661112 4.525560 12.154457 2.547077 18 C 1.378694 6.016327 7.784961 6.865581 4.404419 19 C 6.838837 5.091020 4.839909 14.169355 3.864693 20 C 6.810635 4.649395 4.983353 13.511652 3.841329 21 C 6.033571 2.199837 1.321850 12.262876 3.532251 22 C 2.313115 6.493647 7.967140 7.770314 4.786894 23 C 7.377819 5.257273 5.110503 14.437715 4.329266 24 C 2.456036 6.720771 8.646514 5.390157 5.504959 25 C 6.433110 1.322148 1.354853 11.768136 4.084452 26 C 3.735058 7.952288 9.793083 4.831894 6.808659 27 C 2.834900 6.440439 8.542250 4.834452 5.529394 28 C 4.871594 8.793491 10.714921 3.509022 7.898497 29 C 4.217821 7.448525 9.580815 3.511581 6.821625 30 C 5.066451 8.570403 10.619584 2.595381 7.905910 31 C 6.468037 9.698392 11.763403 1.159612 9.226405 32 H 3.327088 4.964030 5.975625 10.936278 2.141833 33 H 2.941009 2.716486 4.200883 9.325699 2.162367 34 H 3.963709 3.304068 3.917955 10.955836 2.197212 35 H 2.798415 5.327313 7.104889 9.326719 2.824705 36 H 4.063840 5.509708 6.830689 11.074545 2.769649 37 H 3.273943 6.411380 7.882710 10.188203 3.500172 38 H 3.758881 2.000151 4.091342 9.619172 1.934403 39 H 5.238665 3.566866 4.853730 11.448866 2.708104 40 H 7.575189 5.908121 5.357134 15.012311 4.726863 41 H 7.550844 5.240312 5.595399 13.920315 4.710303 42 H 6.355531 3.227542 2.150854 12.858440 3.921041 43 H 3.355244 7.340106 8.712082 7.736558 5.803124 44 H 7.158299 2.101010 2.148986 11.969051 4.924219 45 H 4.091361 8.411433 10.104167 5.634151 7.119306 46 H 2.461066 5.629314 7.798290 5.654204 4.722917 47 H 5.835867 9.773876 11.635162 3.488797 8.888247 48 H 4.850068 7.532955 9.720991 3.493038 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908654 3.081562 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173011 3.085689 1.393390 3.859420 4.490456 17 C 3.557834 3.644796 1.394750 3.618239 4.906227 18 C 3.671335 4.390766 5.883860 4.291001 2.217237 19 C 4.450756 4.387591 2.448620 4.880432 5.828772 20 C 4.735820 4.804302 2.438019 4.683211 6.161377 21 C 4.826921 2.529375 3.452455 6.031745 5.404835 22 C 3.915543 4.534748 6.174737 4.771416 2.436475 23 C 5.073290 5.078184 2.793414 5.202017 6.525058 24 C 4.936923 5.496851 7.012077 5.346377 3.584050 25 C 5.612069 3.472980 4.080613 6.529610 6.168960 26 C 6.158959 6.675960 8.318077 6.586653 4.723080 27 C 5.214414 5.678877 6.994701 5.425116 4.119271 28 C 7.350360 7.785765 9.412999 7.668715 5.971556 29 C 6.575382 6.946463 8.261455 6.692275 5.504190 30 C 7.531143 7.905132 9.390059 7.716541 6.299791 31 C 8.911608 9.227529 10.690911 9.029900 7.717183 32 H 1.093884 2.827326 2.628898 2.152375 2.111176 33 H 2.842754 1.091791 3.461501 4.175635 2.618884 34 H 2.743001 1.089171 2.866601 4.223854 3.054088 35 H 2.164646 4.179444 3.549299 1.090393 2.748828 36 H 2.171201 4.246906 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022628 1.092554 2.726851 38 H 3.222408 2.419339 2.720796 3.771889 3.750699 39 H 3.737920 3.885606 2.128409 3.606940 4.928006 40 H 5.167162 5.066202 3.424111 5.667720 6.473080 41 H 5.614697 5.714453 3.422377 5.379476 7.016628 42 H 4.981806 2.865565 3.745367 6.269512 5.555497 43 H 4.951031 5.405477 7.173817 5.815564 3.496365 44 H 6.468583 4.456013 4.879422 7.253676 7.021184 45 H 6.341026 6.897338 8.601452 6.865054 4.848799 46 H 4.564508 5.031218 6.130399 4.701220 3.713342 47 H 8.288519 8.712965 10.405915 8.628134 6.867543 48 H 7.040394 7.345936 8.495961 7.042672 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791229 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129549 2.423753 0.000000 21 C 3.491756 4.159101 6.818424 4.215561 4.791868 22 C 6.646800 7.273685 1.367406 8.001197 8.542298 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890912 7.762431 1.475678 9.245004 9.135358 25 C 4.666032 4.190032 7.299442 5.280011 4.851715 26 C 9.115340 9.127092 2.510762 10.481136 10.494476 27 C 8.058935 7.517306 2.482092 9.366383 8.896016 28 C 10.301875 10.113294 3.780893 11.660626 11.493862 29 C 9.375988 8.681277 3.761776 10.665397 10.048616 30 C 10.420914 9.916486 4.270238 11.746655 11.294454 31 C 11.767710 11.135084 5.705981 13.078517 12.502725 32 H 2.754504 3.835488 4.311138 3.979370 4.804536 33 H 4.136649 4.474070 3.596607 5.461204 5.726621 34 H 2.925429 4.168175 4.666866 4.207788 5.167322 35 H 4.583803 3.832172 4.100567 5.607194 4.993645 36 H 3.406228 2.990248 5.353789 4.191210 3.845356 37 H 4.579318 4.618851 4.323572 5.545397 5.575186 38 H 3.999825 2.888767 4.900289 5.050714 4.202133 39 H 3.348938 1.083057 6.579389 3.865515 2.147202 40 H 2.151803 3.864852 8.640564 1.082387 3.408843 41 H 3.838072 2.163536 8.897329 3.398483 1.083084 42 H 3.389166 4.640261 7.065919 4.039969 5.153787 43 H 7.562940 8.310613 2.211318 8.906863 9.566121 44 H 5.551188 4.730308 8.029458 6.047681 5.283371 45 H 9.255996 9.530182 2.741045 10.622079 10.870135 46 H 7.278564 6.543907 2.668203 8.543991 7.914398 47 H 11.243191 11.149535 4.656573 12.609540 12.527825 48 H 9.700013 8.750813 4.629251 10.935663 10.086042 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793911 8.835907 0.000000 24 C 7.817026 2.539588 9.776608 0.000000 25 C 2.088616 7.704306 5.338459 7.997320 0.000000 26 C 8.938970 3.035939 11.084367 1.399933 9.195443 27 C 7.884303 3.763272 9.710477 1.399827 7.702763 28 C 9.965323 4.416114 12.180642 2.421252 10.009205 29 C 9.027890 4.946908 10.939482 2.420815 8.652384 30 C 10.006997 5.211785 12.117216 2.794780 9.764389 31 C 11.236795 6.623737 13.388192 4.230547 10.841755 32 H 4.831090 4.224015 4.836648 5.693118 5.969594 33 H 3.243404 3.829505 6.113355 4.585551 3.882362 34 H 2.647157 4.489172 5.156183 5.921533 4.135070 35 H 6.336584 4.874092 5.750330 4.904319 6.507981 36 H 6.022269 5.793399 4.349344 6.405503 6.493237 37 H 6.910327 4.662597 5.961444 5.391937 7.551030 38 H 3.710292 5.646805 5.099103 5.568622 3.194231 39 H 4.615853 7.252675 3.371002 7.380099 4.214251 40 H 4.697743 8.506258 2.160709 9.964715 6.002127 41 H 5.603667 9.413101 2.143075 9.806592 5.336352 42 H 1.080393 6.910516 4.872184 8.184718 3.148067 43 H 7.604663 1.079786 9.805190 2.944075 8.506706 44 H 3.132450 8.545013 5.901562 8.591553 1.080254 45 H 9.156170 2.749301 11.340011 2.161333 9.637410 46 H 7.197656 4.021169 8.793292 2.144979 6.899032 47 H 10.864999 5.081477 13.177747 3.404590 10.970296 48 H 9.296429 5.885197 11.079629 3.404221 8.682646 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140804 8.074821 7.519127 8.387942 33 H 5.726480 4.789529 6.796218 6.025014 6.925632 34 H 6.986988 6.324522 8.191602 7.632515 8.477402 35 H 6.201712 4.737552 7.149417 5.917440 7.029282 36 H 7.666867 6.402983 8.731536 7.639934 8.721945 37 H 6.497219 5.641520 7.608483 6.888008 7.781193 38 H 6.926344 5.151291 7.762797 6.223344 7.459301 39 H 8.772864 6.957400 9.651404 8.028812 9.322652 40 H 11.143021 10.193596 12.371244 11.519809 12.545813 41 H 11.188283 9.440388 12.115177 10.514597 11.810770 42 H 9.238855 8.418560 10.348204 9.620565 10.522987 43 H 2.934094 4.300164 4.263565 5.301777 5.288124 44 H 9.792642 8.146978 10.498729 8.976918 10.127213 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238688 3.322200 0.000000 34 H 9.841002 2.599018 1.779351 0.000000 35 H 8.278161 3.058740 4.261120 4.720131 0.000000 36 H 10.008281 2.496803 4.737956 4.537814 1.776506 37 H 9.099709 2.478575 4.893222 4.857085 1.774729 38 H 8.624271 4.034606 2.557307 3.475649 3.466683 39 H 10.472427 4.285710 4.507766 4.622786 3.501467 40 H 13.904325 4.514572 6.141126 4.681949 6.487681 41 H 12.955631 5.777864 6.575291 6.168816 5.545176 42 H 11.801531 4.751547 3.639203 2.544056 6.733989 43 H 6.629020 5.160644 4.661187 5.263395 5.932411 44 H 11.108815 6.907177 4.771608 5.186597 7.116733 45 H 4.584772 6.835426 5.986973 7.042433 6.638860 46 H 4.601056 5.573715 4.243898 5.789899 3.927050 47 H 2.673484 8.952193 7.713034 9.051006 8.152417 48 H 2.675298 8.048722 6.475254 8.136746 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969472 4.807582 0.000000 39 H 3.114205 4.662200 2.413468 0.000000 40 H 5.007801 6.207920 6.026116 4.947820 0.000000 41 H 4.500222 6.268655 4.752588 2.497633 4.296163 42 H 6.248687 7.041155 4.525518 5.267165 4.289700 43 H 6.833328 5.630703 6.634503 8.310795 9.344197 44 H 7.180141 8.307862 3.719397 4.592605 6.800056 45 H 7.953074 6.665718 7.481912 9.286303 11.196325 46 H 5.601860 5.076260 4.192832 5.928578 9.423358 47 H 9.703390 8.498843 8.809602 10.713109 13.283101 48 H 7.904881 7.330850 6.277390 7.993167 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055536 0.000000 43 H 10.456075 7.579684 0.000000 44 H 5.570302 4.163438 9.350214 0.000000 45 H 11.633139 9.333741 2.299867 10.316046 0.000000 46 H 8.415270 7.800398 4.763206 7.314316 4.292756 47 H 13.169173 11.201603 4.722873 11.469424 2.457479 48 H 10.449401 9.982972 6.317882 8.883994 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411072204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989362679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2813 2630. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3061 376. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000123 -0.000001821 -0.000001174 2 9 0.000000065 -0.000001217 -0.000000422 3 9 -0.000000090 0.000000925 -0.000000279 4 8 -0.000000170 0.000000877 0.000000230 5 7 0.000000114 -0.000000421 0.000001608 6 7 -0.000000056 -0.000000190 -0.000000732 7 7 -0.000000089 0.000000301 0.000002135 8 7 -0.000000023 -0.000000451 0.000002763 9 7 -0.000000036 0.000001189 0.000000270 10 6 -0.000000087 0.000000096 0.000000032 11 6 0.000000073 -0.000000137 -0.000000942 12 6 0.000000051 -0.000000710 0.000000607 13 6 -0.000000031 0.000000227 -0.000000041 14 6 -0.000000009 0.000000664 -0.000001697 15 6 0.000000060 -0.000000626 -0.000001015 16 6 0.000000082 -0.000000363 -0.000000300 17 6 -0.000000071 0.000001290 0.000000109 18 6 0.000000069 -0.000000769 -0.000000782 19 6 -0.000000032 -0.000000152 -0.000000361 20 6 -0.000000110 0.000001390 -0.000000003 21 6 0.000000043 -0.000001072 0.000001994 22 6 0.000000118 -0.000001705 -0.000000983 23 6 -0.000000008 0.000000721 -0.000000169 24 6 0.000000047 -0.000000389 -0.000000532 25 6 0.000000080 0.000000228 0.000002754 26 6 0.000000096 -0.000000881 -0.000000717 27 6 -0.000000039 0.000000612 -0.000000132 28 6 0.000000058 -0.000000426 -0.000000735 29 6 0.000000141 0.000000989 0.000000197 30 6 0.000000111 0.000000465 -0.000000131 31 6 -0.000000391 0.000000748 0.000000364 32 1 0.000000081 -0.000000849 -0.000001280 33 1 0.000000061 -0.000000837 0.000000845 34 1 0.000000070 -0.000001364 0.000000455 35 1 -0.000000036 0.000001124 -0.000001430 36 1 -0.000000059 0.000000967 -0.000001794 37 1 -0.000000066 0.000000360 -0.000002404 38 1 0.000000008 0.000000974 0.000000977 39 1 -0.000000137 0.000001729 0.000000205 40 1 0.000000055 -0.000000725 -0.000000503 41 1 -0.000000145 0.000002137 0.000000121 42 1 0.000000113 -0.000001583 0.000001783 43 1 0.000000180 -0.000002289 -0.000001012 44 1 -0.000000085 0.000000834 0.000003322 45 1 0.000000103 -0.000001606 -0.000001013 46 1 -0.000000105 0.000000973 -0.000000005 47 1 0.000000024 -0.000000907 -0.000000624 48 1 -0.000000153 0.000001670 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000000919 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 0.000000088 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.50D-11 DEPred=-6.12D-12 R=-2.45D+00 Trust test=-2.45D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.53417399D-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= 2.96486182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 -0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.303405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716864 2.594902 2 9 0 -3.549030 -0.961848 1.776662 3 9 0 -6.994098 -0.947372 -1.385898 4 8 0 -0.814741 0.224934 -1.275964 5 7 0 -2.101906 2.015408 0.698694 6 7 0 1.550925 -1.060916 0.252297 7 7 0 -1.836205 2.723543 -0.423176 8 7 0 -3.642101 3.569133 0.631612 9 7 0 8.616239 1.014754 -1.665562 10 6 0 -1.510493 -0.227554 -0.142378 11 6 0 -0.881040 -1.589881 0.279230 12 6 0 -1.350831 0.812441 0.994253 13 6 0 -2.997668 -0.432028 -0.467446 14 6 0 -0.814503 -2.562925 -0.902275 15 6 0 0.484312 -1.420830 0.894342 16 6 0 -3.942824 -0.785163 0.493549 17 6 0 -3.470358 -0.263554 -1.768795 18 6 0 2.651576 -0.990971 1.079626 19 6 0 -5.287143 -0.963893 0.218968 20 6 0 -4.810619 -0.433437 -2.097520 21 6 0 -3.185550 2.525989 1.302954 22 6 0 2.407053 -1.309677 2.386697 23 6 0 -5.697933 -0.780537 -1.092167 24 6 0 3.945296 -0.575426 0.504095 25 6 0 -2.786465 3.642800 -0.416284 26 6 0 5.143793 -0.717380 1.213507 27 6 0 3.977996 -0.023361 -0.781856 28 6 0 6.346650 -0.308212 0.660800 29 6 0 5.176097 0.387224 -1.344899 30 6 0 6.366437 0.247977 -0.623235 31 6 0 7.610784 0.671975 -1.200520 32 1 0 -1.537713 -2.008197 1.047588 33 1 0 -0.294334 1.072322 1.085266 34 1 0 -1.710220 0.424358 1.946368 35 1 0 -0.148935 -2.172585 -1.672736 36 1 0 -1.807672 -2.710418 -1.333179 37 1 0 -0.435147 -3.531221 -0.567363 38 1 0 -0.997090 1.175217 -1.371430 39 1 0 -2.754307 0.001158 -2.537047 40 1 0 -5.985209 -1.234244 1.000747 41 1 0 -5.166119 -0.300299 -3.111899 42 1 0 -3.593498 2.113624 2.214428 43 1 0 3.090663 -1.315289 3.222510 44 1 0 -2.856913 4.391244 -1.192054 45 1 0 5.146240 -1.162956 2.202300 46 1 0 3.049887 0.079747 -1.331641 47 1 0 7.271350 -0.422587 1.214896 48 1 0 5.194703 0.816595 -2.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443048 0.000000 3 F 8.743282 4.676590 0.000000 4 O 4.605397 4.266534 6.290536 0.000000 5 N 5.066728 3.481413 6.087457 2.960045 0.000000 6 N 2.560455 5.323819 8.701379 3.096025 4.796479 7 N 5.960383 4.621165 6.403617 2.830845 1.353013 8 N 7.148895 4.674355 5.975371 4.776660 2.188781 9 N 9.351760 12.796469 15.735653 9.472010 11.021327 10 C 3.851079 2.894398 5.668722 1.404931 2.467397 11 C 2.836571 3.123284 6.368277 2.390936 3.829435 12 C 3.658205 2.931270 6.372482 2.405503 1.448654 13 C 5.009067 2.370808 4.132867 2.418775 2.855209 14 C 3.924387 4.149432 6.405568 2.812792 5.018131 15 C 1.746808 4.154154 7.832641 3.017665 4.305175 16 C 5.227580 1.353762 3.587325 3.733146 3.357717 17 C 6.243755 3.614425 3.609843 2.744777 3.626958 18 C 2.535818 6.239729 9.955889 4.363781 5.637287 19 C 6.533486 2.333978 2.342982 4.863179 4.387722 20 C 7.389970 4.108542 2.353320 4.132245 4.599215 21 C 5.931045 3.538577 5.813707 4.191230 1.341681 22 C 1.716823 5.997336 10.136339 5.113714 5.851175 23 C 7.488404 3.588989 1.339461 4.989019 4.894476 24 C 3.983694 7.611417 11.107689 5.144622 6.581712 25 C 7.093366 5.156870 6.301905 4.038385 2.088110 26 C 4.710920 8.714475 12.415241 6.526067 7.761013 27 C 4.967475 8.005179 11.027489 4.824533 6.581323 28 C 6.084589 9.979823 13.511959 7.437796 8.762348 29 C 6.286456 9.364399 12.243222 5.993432 7.732825 30 C 6.762838 10.273250 13.435566 7.210819 8.751237 31 C 8.194578 11.665095 14.695552 8.437714 9.987401 32 H 2.779036 2.381552 6.067894 3.302795 4.077921 33 H 3.339749 3.899861 7.421095 2.562089 2.075130 34 H 3.327048 2.309023 6.395702 3.350385 2.059502 35 H 4.385496 4.992482 6.959863 2.519687 5.193944 36 H 4.792727 3.970004 5.478150 3.099270 5.152525 37 H 3.834286 4.668232 7.096909 3.841212 5.928413 38 H 5.211157 4.581477 6.361580 0.972319 2.492379 39 H 6.448607 4.490774 4.494517 2.324290 3.866891 40 H 6.940300 2.571228 2.606957 5.834925 5.072624 41 H 8.342750 5.191402 2.596015 4.751949 5.410408 42 H 5.805431 3.106790 5.822037 4.844737 2.128836 43 H 2.454235 6.804477 11.093926 6.153107 6.665280 44 H 8.042149 6.160186 6.756825 4.640652 3.128827 45 H 4.446121 8.708003 12.661337 7.039734 8.055957 46 H 4.891282 7.368322 10.096512 3.867755 5.866005 47 H 6.788083 10.848364 14.510084 8.485784 9.698877 48 H 7.106959 9.826710 12.352698 6.131563 7.994529 6 7 8 9 10 6 N 0.000000 7 N 5.123577 0.000000 8 N 6.967694 2.255850 0.000000 9 N 7.609549 10.663820 12.730623 0.000000 10 C 3.197271 2.982265 4.422403 10.315721 0.000000 11 C 2.488972 4.473403 5.862001 10.038159 1.558814 12 C 3.532726 2.428374 3.602884 10.317850 1.548875 13 C 4.647928 3.362824 4.199109 11.764841 1.535959 14 C 3.030564 5.405567 6.924613 10.115398 2.552608 15 C 1.295926 4.929145 6.480435 8.866421 2.545180 16 C 5.505954 4.193954 4.366852 12.869791 2.575183 17 C 5.471186 3.661132 4.525587 12.154445 2.547076 18 C 1.378694 6.016328 7.784962 6.865581 4.404420 19 C 6.838838 5.091022 4.839914 14.169352 3.864693 20 C 6.810625 4.649418 4.983389 13.511638 3.841328 21 C 6.033570 2.199837 1.321850 12.262877 3.532251 22 C 2.313115 6.493649 7.967143 7.770314 4.786896 23 C 7.377814 5.257287 5.110528 14.437706 4.329266 24 C 2.456036 6.720772 8.646514 5.390157 5.504959 25 C 6.433109 1.322148 1.354853 11.768134 4.084454 26 C 3.735056 7.952299 9.793096 4.831895 6.808662 27 C 2.834902 6.440424 8.542235 4.834451 5.529389 28 C 4.871592 8.793500 10.714933 3.509022 7.898499 29 C 4.217821 7.448512 9.580801 3.511580 6.821619 30 C 5.066450 8.570402 10.619584 2.595380 7.905908 31 C 6.468035 9.698391 11.763403 1.159612 9.226403 32 H 3.327088 4.964031 5.975625 10.936277 2.141834 33 H 2.941007 2.716485 4.200882 9.325700 2.162367 34 H 3.963709 3.304068 3.917953 10.955837 2.197212 35 H 2.798408 5.327321 7.104897 9.326706 2.824709 36 H 4.063837 5.509705 6.830688 11.074534 2.769646 37 H 3.273948 6.411382 7.882711 10.188205 3.500171 38 H 3.758878 2.000153 4.091344 9.619166 1.934404 39 H 5.238651 3.566895 4.853764 11.448850 2.708103 40 H 7.575192 5.908118 5.357130 15.012310 4.726864 41 H 7.550830 5.240342 5.595446 13.920296 4.710303 42 H 6.355529 3.227543 2.150854 12.858441 3.921040 43 H 3.355244 7.340110 8.712086 7.736558 5.803126 44 H 7.158298 2.101011 2.148986 11.969048 4.924221 45 H 4.091358 8.411452 10.104190 5.634152 7.119310 46 H 2.461069 5.629286 7.798261 5.654203 4.722906 47 H 5.835865 9.773892 11.635182 3.488798 8.888250 48 H 4.850069 7.532933 9.720967 3.493036 7.133042 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908653 3.081559 0.000000 15 C 1.507025 2.892271 3.867347 2.493818 0.000000 16 C 3.173016 3.085689 1.393390 3.859424 4.490461 17 C 3.557825 3.644804 1.394750 3.618222 4.906220 18 C 3.671335 4.390768 5.883860 4.290999 2.217237 19 C 4.450757 4.387594 2.448620 4.880431 5.828774 20 C 4.735810 4.804312 2.438019 4.683191 6.161370 21 C 4.826921 2.529375 3.452460 6.031745 5.404834 22 C 3.915544 4.534752 6.174739 4.771413 2.436475 23 C 5.073285 5.078191 2.793414 5.202005 6.525054 24 C 4.936922 5.496853 7.012075 5.346374 3.584050 25 C 5.612070 3.472980 4.080619 6.529613 6.168960 26 C 6.158956 6.675970 8.318078 6.586642 4.723079 27 C 5.214414 5.678867 6.994695 5.425121 4.119271 28 C 7.350358 7.785773 9.412999 7.668705 5.971555 29 C 6.575381 6.946455 8.261449 6.692278 5.504190 30 C 7.531141 7.905133 9.390056 7.716536 6.299790 31 C 8.911606 9.227530 10.690906 9.029894 7.717181 32 H 1.093884 2.827326 2.628898 2.152375 2.111177 33 H 2.842752 1.091791 3.461502 4.175634 2.618883 34 H 2.743000 1.089170 2.866604 4.223853 3.054087 35 H 2.164646 4.179446 3.549302 1.090393 2.748822 36 H 2.171201 4.246903 2.712313 1.092620 3.446458 37 H 2.164334 4.705797 4.022623 1.092554 2.726855 38 H 3.222408 2.419339 2.720797 3.771890 3.750698 39 H 3.737907 3.885615 2.128408 3.606916 4.927994 40 H 5.167166 5.066203 3.424111 5.667723 6.473085 41 H 5.614685 5.714464 3.422377 5.379450 7.016618 42 H 4.981804 2.865564 3.745371 6.269510 5.555495 43 H 4.951032 5.405481 7.173820 5.815562 3.496365 44 H 6.468586 4.456013 4.879429 7.253680 7.021184 45 H 6.341022 6.897355 8.601455 6.865038 4.848797 46 H 4.564510 5.031197 6.130389 4.701232 3.713342 47 H 8.288516 8.712978 10.405916 8.628121 6.867542 48 H 7.040394 7.345922 8.495952 7.042679 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623591 6.791223 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390404 8.129542 2.423753 0.000000 21 C 3.491752 4.159123 6.818425 4.215565 4.791897 22 C 6.646808 7.273681 1.367406 8.001204 8.542294 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890915 7.762423 1.475678 9.245006 9.135349 25 C 4.666028 4.190059 7.299443 5.280014 4.851748 26 C 9.115347 9.127085 2.510762 10.481141 10.494468 27 C 8.058933 7.517294 2.482092 9.366379 8.896005 28 C 10.301880 10.113286 3.780892 11.660629 11.493853 29 C 9.375986 8.681266 3.761775 10.665392 10.048603 30 C 10.420915 9.916477 4.270238 11.746654 11.294443 31 C 11.767709 11.135073 5.705980 13.078514 12.502712 32 H 2.754511 3.835480 4.311138 3.979373 4.804528 33 H 4.136648 4.474076 3.596609 5.461207 5.726628 34 H 2.925431 4.168182 4.666868 4.207793 5.167332 35 H 4.583811 3.832163 4.100557 5.607198 4.993634 36 H 3.406232 2.990222 5.353785 4.191209 3.845329 37 H 4.579319 4.618830 4.323575 5.545391 5.575160 38 H 3.999823 2.888773 4.900287 5.050714 4.202140 39 H 3.348938 1.083056 6.579378 3.865514 2.147202 40 H 2.151803 3.864851 8.640570 1.082387 3.408843 41 H 3.838072 2.163536 8.897318 3.398482 1.083084 42 H 3.389162 4.640280 7.065920 4.039975 5.153814 43 H 7.562949 8.310611 2.211318 8.906872 9.566119 44 H 5.551184 4.730337 8.029459 6.047684 5.283406 45 H 9.256006 9.530177 2.741044 10.622086 10.870129 46 H 7.278558 6.543894 2.668202 8.543983 7.914385 47 H 11.243198 11.149528 4.656573 12.609545 12.527817 48 H 9.700007 8.750800 4.629251 10.935655 10.086027 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793932 8.835908 0.000000 24 C 7.817027 2.539588 9.776603 0.000000 25 C 2.088616 7.704308 5.338480 7.997320 0.000000 26 C 8.938983 3.035941 11.084365 1.399933 9.195455 27 C 7.884289 3.763270 9.710469 1.399827 7.702747 28 C 9.965335 4.416116 12.180638 2.421252 10.009215 29 C 9.027878 4.946907 10.939473 2.420815 8.652369 30 C 10.006998 5.211785 12.117209 2.794780 9.764388 31 C 11.236796 6.623737 13.388184 4.230547 10.841753 32 H 4.831089 4.224017 4.836644 5.693119 5.969595 33 H 3.243403 3.829508 6.113361 4.585553 3.882361 34 H 2.647156 4.489176 5.156192 5.921535 4.135070 35 H 6.336589 4.874082 5.750325 4.904308 6.507990 36 H 6.022267 5.793398 4.349328 6.405498 6.493236 37 H 6.910325 4.662599 5.961426 5.391941 7.551033 38 H 3.710293 5.646805 5.099106 5.568620 3.194234 39 H 4.615880 7.252667 3.371002 7.380086 4.214288 40 H 4.697740 8.506268 2.160709 9.964719 6.002124 41 H 5.603703 9.413094 2.143075 9.806579 5.336396 42 H 1.080393 6.910519 4.872205 8.184720 3.148067 43 H 7.604667 1.079786 9.805193 2.944074 8.506709 44 H 3.132450 8.545016 5.901583 8.591552 1.080254 45 H 9.156192 2.749305 11.340010 2.161333 9.637431 46 H 7.197629 4.021166 8.793281 2.144979 6.899002 47 H 10.865018 5.081480 13.177745 3.404590 10.970313 48 H 9.296408 5.885195 11.079617 3.404220 8.682621 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398963 0.000000 31 C 3.720736 3.722354 2.454244 2.455530 1.435768 32 H 6.807075 6.140805 8.074821 7.519128 8.387942 33 H 5.726492 4.789517 6.796228 6.025005 6.925634 34 H 6.986999 6.324514 8.191612 7.632509 8.477404 35 H 6.201693 4.737551 7.149398 5.917437 7.029271 36 H 7.666856 6.402983 8.731524 7.639932 8.721937 37 H 6.497213 5.641536 7.608478 6.888021 7.781196 38 H 6.926347 5.151279 7.762798 6.223333 7.459297 39 H 8.772853 6.957385 9.651391 8.028797 9.322638 40 H 11.143029 10.193594 12.371250 11.519807 12.545814 41 H 11.188270 9.440373 12.115163 10.514581 11.810754 42 H 9.238868 8.418548 10.348216 9.620554 10.522988 43 H 2.934098 4.300161 4.263568 5.301774 5.288124 44 H 9.792654 8.146962 10.498739 8.976903 10.127211 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405646 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794504 0.000000 33 H 8.238689 3.322199 0.000000 34 H 9.841003 2.599017 1.779351 0.000000 35 H 8.278149 3.058740 4.261120 4.720131 0.000000 36 H 10.008272 2.496806 4.737952 4.537813 1.776506 37 H 9.099712 2.478572 4.893222 4.857083 1.774729 38 H 8.624266 4.034606 2.557306 3.475649 3.466689 39 H 10.472412 4.285699 4.507772 4.622794 3.501451 40 H 13.904325 4.514578 6.141127 4.681953 6.487688 41 H 12.955614 5.777852 6.575300 6.168827 5.545159 42 H 11.801532 4.751545 3.639203 2.544054 6.733992 43 H 6.629020 5.160646 4.661191 5.263401 5.932401 44 H 11.108813 6.907179 4.771608 5.186596 7.116744 45 H 4.584772 6.835424 5.986992 7.042451 6.638835 46 H 4.601055 5.573717 4.243874 5.789881 3.927061 47 H 2.673484 8.952192 7.713050 9.051021 8.152394 48 H 2.675297 8.048723 6.475238 8.136734 6.159153 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969467 4.807584 0.000000 39 H 3.114171 4.662174 2.413480 0.000000 40 H 5.007805 6.207919 6.026114 4.947820 0.000000 41 H 4.500187 6.268622 4.752597 2.497633 4.296163 42 H 6.248685 7.041151 4.525519 5.267187 4.289699 43 H 6.833328 5.630704 6.634503 8.310788 9.344209 44 H 7.180141 8.307866 3.719401 4.592645 6.800052 45 H 7.953059 6.665703 7.481919 9.286292 11.196337 46 H 5.601866 5.076286 4.192811 5.928562 9.423352 47 H 9.703375 8.498832 8.809606 10.713096 13.283109 48 H 7.904882 7.330870 6.277374 7.993151 11.847289 41 42 43 44 45 41 H 0.000000 42 H 6.055569 0.000000 43 H 10.456069 7.579689 0.000000 44 H 5.570351 4.163439 9.350216 0.000000 45 H 11.633127 9.333763 2.299876 10.316067 0.000000 46 H 8.415255 7.800373 4.763201 7.314286 4.292755 47 H 13.169159 11.201623 4.722878 11.469442 2.457479 48 H 10.449384 9.982953 6.317878 8.883967 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832992 0.0629033 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407863141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5986153740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3030 1920. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000160 -0.000001821 -0.000001197 2 9 0.000000136 -0.000001283 -0.000000511 3 9 -0.000000026 0.000000954 -0.000000205 4 8 -0.000000114 0.000000780 0.000000093 5 7 0.000000097 -0.000000578 0.000001832 6 7 0.000000156 -0.000000142 -0.000000859 7 7 0.000000193 0.000000239 0.000001977 8 7 0.000000133 -0.000000472 0.000002832 9 7 -0.000000142 0.000001194 0.000000412 10 6 -0.000000009 0.000000211 0.000000092 11 6 -0.000000049 -0.000000183 -0.000001018 12 6 0.000000002 -0.000000726 0.000000680 13 6 0.000000035 0.000000240 -0.000000094 14 6 0.000000002 0.000000556 -0.000001750 15 6 -0.000000001 -0.000000772 -0.000000782 16 6 -0.000000072 -0.000000433 -0.000000155 17 6 -0.000000119 0.000001224 -0.000000059 18 6 0.000000024 -0.000000806 -0.000000715 19 6 0.000000126 -0.000000228 -0.000000317 20 6 -0.000000123 0.000001521 0.000000007 21 6 -0.000000083 -0.000000833 0.000001794 22 6 0.000000116 -0.000001705 -0.000000991 23 6 -0.000000128 0.000000748 -0.000000210 24 6 -0.000000003 -0.000000341 -0.000000559 25 6 -0.000000372 0.000000288 0.000002932 26 6 0.000000068 -0.000000894 -0.000000650 27 6 -0.000000070 0.000000550 -0.000000237 28 6 -0.000000006 -0.000000625 -0.000000100 29 6 -0.000000404 0.000000943 -0.000000053 30 6 -0.000000139 0.000000450 -0.000000054 31 6 0.000000384 0.000000945 -0.000000086 32 1 0.000000054 -0.000000730 -0.000001256 33 1 0.000000093 -0.000000799 0.000000830 34 1 0.000000104 -0.000001376 0.000000484 35 1 -0.000000066 0.000001189 -0.000001469 36 1 -0.000000044 0.000000921 -0.000001751 37 1 -0.000000035 0.000000389 -0.000002375 38 1 -0.000000085 0.000000944 0.000000979 39 1 -0.000000086 0.000001834 0.000000230 40 1 0.000000051 -0.000000747 -0.000000499 41 1 -0.000000162 0.000002193 0.000000111 42 1 0.000000142 -0.000001559 0.000001686 43 1 0.000000151 -0.000002279 -0.000001030 44 1 -0.000000040 0.000000776 0.000003318 45 1 0.000000130 -0.000001520 -0.000001036 46 1 -0.000000009 0.000000931 -0.000000016 47 1 0.000000130 -0.000000847 -0.000000576 48 1 -0.000000103 0.000001677 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000068 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.64D-11 DEPred=-2.30D-11 R=-7.11D-01 Trust test=-7.11D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.62883474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53122 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14086 -0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 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A78 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83086 0.00000 0.00000 0.00001 0.00001 -2.83085 D6 -0.74550 0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 -0.00000 0.00000 0.00001 0.00001 1.36991 D8 3.03581 -0.00000 0.00000 -0.00001 -0.00001 3.03581 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 0.00000 0.00000 -0.00000 -0.00000 -1.03237 D11 1.05129 -0.00000 0.00000 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-0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 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 0.000015 0.000004 NO Predicted change in Energy=-1.110938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716862 2.594896 2 9 0 -3.549014 -0.961875 1.776663 3 9 0 -6.994109 -0.947359 -1.385867 4 8 0 -0.814749 0.224930 -1.275975 5 7 0 -2.101905 2.015407 0.698686 6 7 0 1.550928 -1.060916 0.252293 7 7 0 -1.836203 2.723542 -0.423183 8 7 0 -3.642107 3.569125 0.631598 9 7 0 8.616249 1.014751 -1.665547 10 6 0 -1.510494 -0.227556 -0.142385 11 6 0 -0.881037 -1.589883 0.279220 12 6 0 -1.350829 0.812440 0.994245 13 6 0 -2.997671 -0.432031 -0.467444 14 6 0 -0.814497 -2.562923 -0.902287 15 6 0 0.484313 -1.420831 0.894335 16 6 0 -3.942819 -0.785177 0.493555 17 6 0 -3.470371 -0.263539 -1.768787 18 6 0 2.651576 -0.990970 1.079625 19 6 0 -5.287140 -0.963902 0.218983 20 6 0 -4.810636 -0.433416 -2.097502 21 6 0 -3.185555 2.525982 1.302941 22 6 0 2.407050 -1.309674 2.386695 23 6 0 -5.697941 -0.780529 -1.092146 24 6 0 3.945298 -0.575425 0.504096 25 6 0 -2.786468 3.642795 -0.416295 26 6 0 5.143792 -0.717371 1.213516 27 6 0 3.978004 -0.023371 -0.781859 28 6 0 6.346650 -0.308204 0.660813 29 6 0 5.176107 0.387212 -1.344899 30 6 0 6.366444 0.247975 -0.623227 31 6 0 7.610793 0.671973 -1.200509 32 1 0 -1.537710 -2.008203 1.047576 33 1 0 -0.294332 1.072321 1.085256 34 1 0 -1.710217 0.424358 1.946362 35 1 0 -0.148926 -2.172581 -1.672745 36 1 0 -1.807665 -2.710414 -1.333195 37 1 0 -0.435143 -3.531221 -0.567376 38 1 0 -0.997094 1.175214 -1.371439 39 1 0 -2.754327 0.001184 -2.537041 40 1 0 -5.985199 -1.234263 1.000764 41 1 0 -5.166145 -0.300264 -3.111877 42 1 0 -3.593504 2.113617 2.214414 43 1 0 3.090657 -1.315285 3.222510 44 1 0 -2.856917 4.391238 -1.192065 45 1 0 5.146235 -1.162937 2.202313 46 1 0 3.049898 0.079730 -1.331650 47 1 0 7.271348 -0.422571 1.214915 48 1 0 5.194717 0.816575 -2.340197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443024 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605401 4.266534 6.290535 0.000000 5 N 5.066724 3.481431 6.087447 2.960045 0.000000 6 N 2.560455 5.323807 8.701386 3.096035 4.796480 7 N 5.960380 4.621184 6.403614 2.830845 1.353013 8 N 7.148891 4.674377 5.975342 4.776655 2.188781 9 N 9.351761 12.796464 15.735672 9.472027 11.021331 10 C 3.851076 2.894397 5.668721 1.404932 2.467397 11 C 2.836571 3.123272 6.368281 2.390936 3.829436 12 C 3.658201 2.931277 6.372475 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418774 2.855207 14 C 3.924390 4.149423 6.405584 2.812787 5.018131 15 C 1.746808 4.154139 7.832643 3.017671 4.305175 16 C 5.227564 1.353762 3.587325 3.733145 3.357724 17 C 6.243756 3.614426 3.609843 2.744776 3.626943 18 C 2.535818 6.239713 9.955892 4.363791 5.637286 19 C 6.533471 2.333978 2.342982 4.863179 4.387724 20 C 7.389969 4.108542 2.353320 4.132244 4.599199 21 C 5.931041 3.538596 5.813680 4.191225 1.341681 22 C 1.716823 5.997316 10.136335 5.113722 5.851171 23 C 7.488396 3.588989 1.339461 4.989018 4.894467 24 C 3.983694 7.611404 11.107696 5.144635 6.581712 25 C 7.093362 5.156891 6.301890 4.038382 2.088110 26 C 4.710919 8.714459 12.415246 6.526079 7.761008 27 C 4.967476 8.005174 11.027504 4.824550 6.581331 28 C 6.084588 9.979808 13.511968 7.437810 8.762345 29 C 6.286457 9.364396 12.243239 5.993449 7.732833 30 C 6.762838 10.273242 13.435580 7.210835 8.751240 31 C 8.194579 11.665089 14.695569 8.437730 9.987405 32 H 2.779035 2.381536 6.067894 3.302794 4.077925 33 H 3.339747 3.899865 7.421090 2.562092 2.075130 34 H 3.327041 2.309028 6.395692 3.350386 2.059502 35 H 4.385496 4.992476 6.959885 2.519684 5.193944 36 H 4.792730 3.970000 5.478169 3.099258 5.152524 37 H 3.834291 4.668217 7.096922 3.841209 5.928413 38 H 5.211157 4.581483 6.361581 0.972319 2.492378 39 H 6.448613 4.490774 4.494517 2.324288 3.866870 40 H 6.940281 2.571228 2.606956 5.834924 5.072630 41 H 8.342752 5.191402 2.596015 4.751948 5.410387 42 H 5.805427 3.106807 5.822002 4.844732 2.128836 43 H 2.454235 6.804455 11.093918 6.153115 6.665275 44 H 8.042146 6.160208 6.756814 4.640648 3.128827 45 H 4.446119 8.707982 12.661337 7.039743 8.055947 46 H 4.891284 7.368323 10.096530 3.867774 5.866019 47 H 6.788082 10.848347 14.510091 8.485797 9.698871 48 H 7.106960 9.826711 12.352720 6.131581 7.994542 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967694 2.255851 0.000000 9 N 7.609551 10.663827 12.730632 0.000000 10 C 3.197274 2.982267 4.422399 10.315729 0.000000 11 C 2.488973 4.473404 5.861999 10.038161 1.558814 12 C 3.532726 2.428374 3.602885 10.317852 1.548875 13 C 4.647932 3.362827 4.199100 11.764853 1.535959 14 C 3.030563 5.405566 6.924608 10.115399 2.552607 15 C 1.295926 4.929146 6.480435 8.866422 2.545181 16 C 5.505951 4.193965 4.366855 12.869796 2.575183 17 C 5.471199 3.661121 4.525556 12.154467 2.547076 18 C 1.378694 6.016327 7.784962 6.865582 4.404422 19 C 6.838837 5.091030 4.839909 14.169360 3.864693 20 C 6.810638 4.649406 4.983351 13.511662 3.841328 21 C 6.033570 2.199837 1.321850 12.262884 3.532247 22 C 2.313115 6.493647 7.967141 7.770314 4.786896 23 C 7.377820 5.257285 5.110503 14.437723 4.329265 24 C 2.456036 6.720773 8.646517 5.390158 5.504962 25 C 6.433111 1.322148 1.354853 11.768144 4.084453 26 C 3.735056 7.952295 9.793094 4.831895 6.808664 27 C 2.834902 6.440434 8.542247 4.834452 5.529396 28 C 4.871593 8.793499 10.714934 3.509022 7.898503 29 C 4.217821 7.448522 9.580814 3.511581 6.821628 30 C 5.066451 8.570406 10.619591 2.595381 7.905914 31 C 6.468037 9.698397 11.763412 1.159612 9.226410 32 H 3.327088 4.964035 5.975627 10.936278 2.141834 33 H 2.941006 2.716484 4.200885 9.325700 2.162367 34 H 3.963707 3.304068 3.917954 10.955836 2.197212 35 H 2.798406 5.327319 7.104893 9.326706 2.824711 36 H 4.063836 5.509702 6.830681 11.074534 2.769643 37 H 3.273949 6.411382 7.882707 10.188206 3.500171 38 H 3.758883 2.000153 4.091339 9.619180 1.934404 39 H 5.238669 3.566873 4.853724 11.448879 2.708103 40 H 7.575188 5.908131 5.357135 15.012314 4.726863 41 H 7.550847 5.240323 5.595397 13.920327 4.710303 42 H 6.355530 3.227542 2.150854 12.858447 3.921035 43 H 3.355244 7.340106 8.712083 7.736558 5.803125 44 H 7.158300 2.101011 2.148986 11.969059 4.924220 45 H 4.091359 8.411444 10.104182 5.634152 7.119310 46 H 2.461069 5.629302 7.798278 5.654204 4.722917 47 H 5.835866 9.773888 11.635179 3.488798 8.888253 48 H 4.850070 7.532948 9.720985 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173011 3.085690 1.393390 3.859424 4.490454 17 C 3.557832 3.644796 1.394750 3.618240 4.906227 18 C 3.671335 4.390766 5.883861 4.290999 2.217237 19 C 4.450755 4.387592 2.448620 4.880436 5.828769 20 C 4.735818 4.804303 2.438019 4.683212 6.161377 21 C 4.826919 2.529375 3.452449 6.031742 5.404833 22 C 3.915544 4.534748 6.174737 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202019 6.525056 24 C 4.936922 5.496851 7.012080 5.346373 3.584050 25 C 5.612069 3.472980 4.080616 6.529609 6.168960 26 C 6.158957 6.675965 8.318080 6.586645 4.723079 27 C 5.214415 5.678872 6.994705 5.425117 4.119271 28 C 7.350359 7.785770 9.413003 7.668707 5.971555 29 C 6.575383 6.946460 8.261460 6.692274 5.504191 30 C 7.531143 7.905134 9.390065 7.716536 6.299791 31 C 8.911608 9.227532 10.690917 9.029895 7.717183 32 H 1.093884 2.827331 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618883 34 H 2.743002 1.089171 2.866600 4.223856 3.054086 35 H 2.164646 4.179445 3.549311 1.090393 2.748822 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222407 2.419338 2.720799 3.771886 3.750700 39 H 3.737918 3.885605 2.128408 3.606939 4.928007 40 H 5.167162 5.066204 3.424111 5.667725 6.473077 41 H 5.614695 5.714454 3.422377 5.379475 7.016628 42 H 4.981802 2.865565 3.745357 6.269508 5.555494 43 H 4.951032 5.405477 7.173816 5.815564 3.496365 44 H 6.468585 4.456013 4.879428 7.253676 7.021184 45 H 6.341023 6.897346 8.601455 6.865044 4.848797 46 H 4.564511 5.031208 6.130402 4.701225 3.713343 47 H 8.288517 8.712972 10.405920 8.628125 6.867542 48 H 7.040396 7.345931 8.495966 7.042673 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623585 6.791233 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755072 1.390404 8.129552 2.423753 0.000000 21 C 3.491751 4.159094 6.818425 4.215557 4.791862 22 C 6.646797 7.273686 1.367406 8.001193 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890912 7.762436 1.475678 9.245005 9.135363 25 C 4.666037 4.190036 7.299444 5.280019 4.851722 26 C 9.115341 9.127097 2.510762 10.481136 10.494480 27 C 8.058937 7.517313 2.482092 9.366385 8.896024 28 C 10.301876 10.113301 3.780892 11.660627 11.493869 29 C 9.375991 8.681286 3.761776 10.665400 10.048625 30 C 10.420916 9.916495 4.270238 11.746658 11.294463 31 C 11.767713 11.135094 5.705981 13.078521 12.502735 32 H 2.754503 3.835484 4.311137 3.979366 4.804532 33 H 4.136649 4.474071 3.596606 5.461205 5.726622 34 H 2.925429 4.168174 4.666864 4.207788 5.167321 35 H 4.583816 3.832188 4.100556 5.607208 4.993661 36 H 3.406235 2.990239 5.353785 4.191218 3.845351 37 H 4.579314 4.618846 4.323578 5.545390 5.575179 38 H 3.999828 2.888770 4.900292 5.050718 4.202137 39 H 3.348938 1.083057 6.579394 3.865515 2.147202 40 H 2.151803 3.864852 8.640561 1.082387 3.408843 41 H 3.838073 2.163536 8.897332 3.398483 1.083084 42 H 3.389156 4.640250 7.065920 4.039959 5.153776 43 H 7.562936 8.310614 2.211318 8.906858 9.566120 44 H 5.551195 4.730315 8.029460 6.047691 5.283382 45 H 9.255995 9.530186 2.741044 10.622077 10.870137 46 H 7.278566 6.543915 2.668203 8.543994 7.914407 47 H 11.243193 11.149542 4.656573 12.609541 12.527831 48 H 9.700016 8.750823 4.629251 10.935668 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793907 8.835904 0.000000 24 C 7.817029 2.539588 9.776610 0.000000 25 C 2.088616 7.704306 5.338468 7.997323 0.000000 26 C 8.938979 3.035940 11.084369 1.399933 9.195453 27 C 7.884299 3.763271 9.710482 1.399827 7.702759 28 C 9.965333 4.416115 12.180646 2.421252 10.009216 29 C 9.027888 4.946908 10.939488 2.420815 8.652382 30 C 10.007003 5.211785 12.117222 2.794780 9.764395 31 C 11.236803 6.623738 13.388200 4.230548 10.841762 32 H 4.831091 4.224016 4.836643 5.693118 5.969598 33 H 3.243406 3.829505 6.113356 4.585551 3.882362 34 H 2.647157 4.489169 5.156183 5.921532 4.135070 35 H 6.336586 4.874082 5.750345 4.904306 6.507987 36 H 6.022262 5.793399 4.349345 6.405498 6.493229 37 H 6.910323 4.662603 5.961436 5.391943 7.551030 38 H 3.710288 5.646808 5.099107 5.568628 3.194231 39 H 4.615845 7.252678 3.371002 7.380106 4.214253 40 H 4.697740 8.506252 2.160709 9.964714 6.002135 41 H 5.603661 9.413101 2.143075 9.806598 5.336359 42 H 1.080393 6.910517 4.872173 8.184721 3.148066 43 H 7.604664 1.079786 9.805186 2.944074 8.506707 44 H 3.132449 8.545014 5.901574 8.591556 1.080254 45 H 9.156184 2.749302 11.340010 2.161333 9.637424 46 H 7.197644 4.021168 8.793297 2.144979 6.899020 47 H 10.865014 5.081478 13.177751 3.404590 10.970311 48 H 9.296423 5.885196 11.079637 3.404221 8.682640 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074820 7.519128 8.387942 33 H 5.726486 4.789521 6.796223 6.025008 6.925633 34 H 6.986991 6.324516 8.191605 7.632511 8.477402 35 H 6.201694 4.737545 7.149399 5.917432 7.029269 36 H 7.666858 6.402979 8.731526 7.639928 8.721936 37 H 6.497219 5.641532 7.608483 6.888018 7.781197 38 H 6.926353 5.151293 7.762806 6.223348 7.459309 39 H 8.772872 6.957409 9.651413 8.028823 9.322663 40 H 11.143020 10.193597 12.371243 11.519812 12.545814 41 H 11.188288 9.440397 12.115185 10.514609 11.810781 42 H 9.238865 8.418557 10.348215 9.620564 10.522993 43 H 2.934096 4.300162 4.263566 5.301775 5.288124 44 H 9.792653 8.146974 10.498741 8.976917 10.127220 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238689 3.322204 0.000000 34 H 9.841002 2.599024 1.779351 0.000000 35 H 8.278148 3.058740 4.261115 4.720133 0.000000 36 H 10.008271 2.496808 4.737950 4.537817 1.776506 37 H 9.099713 2.478570 4.893222 4.857087 1.774729 38 H 8.624279 4.034606 2.557306 3.475648 3.466686 39 H 10.472439 4.285706 4.507765 4.622785 3.501481 40 H 13.904328 4.514570 6.141127 4.681949 6.487694 41 H 12.955644 5.777858 6.575292 6.168816 5.545192 42 H 11.801538 4.751547 3.639207 2.544056 6.733989 43 H 6.629020 5.160644 4.661187 5.263393 5.932401 44 H 11.108823 6.907181 4.771608 5.186597 7.116740 45 H 4.584772 6.835423 5.986982 7.042438 6.638839 46 H 4.601056 5.573717 4.243883 5.789889 3.927050 47 H 2.673484 8.952191 7.713043 9.051011 8.152397 48 H 2.675298 8.048724 6.475245 8.136739 6.159145 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807581 0.000000 39 H 3.114189 4.662196 2.413471 0.000000 40 H 5.007812 6.207914 6.026119 4.947820 0.000000 41 H 4.500213 6.268647 4.752593 2.497633 4.296163 42 H 6.248681 7.041149 4.525514 5.267154 4.289691 43 H 6.833330 5.630709 6.634506 8.310797 9.344190 44 H 7.180133 8.307862 3.719398 4.592610 6.800067 45 H 7.953064 6.665713 7.481921 9.286309 11.196322 46 H 5.601859 5.076277 4.192829 5.928588 9.423360 47 H 9.703379 8.498840 8.809613 10.713118 13.283100 48 H 7.904876 7.330863 6.277392 7.993179 11.847299 41 42 43 44 45 41 H 0.000000 42 H 6.055525 0.000000 43 H 10.456075 7.579686 0.000000 44 H 5.570314 4.163438 9.350215 0.000000 45 H 11.633142 9.333755 2.299871 10.316060 0.000000 46 H 8.415281 7.800388 4.763203 7.314304 4.292755 47 H 13.169180 11.201618 4.722875 11.469440 2.457479 48 H 10.449415 9.982967 6.317879 8.883987 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409206697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987497144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1646 1487. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000159 -0.000001911 -0.000001141 2 9 0.000000133 -0.000001287 -0.000000277 3 9 -0.000000008 0.000000934 -0.000000242 4 8 -0.000000029 0.000001078 0.000000410 5 7 0.000000078 -0.000000516 0.000001232 6 7 -0.000000084 -0.000000277 -0.000000760 7 7 -0.000000101 0.000000287 0.000002158 8 7 -0.000000141 -0.000000417 0.000002813 9 7 -0.000000049 0.000001177 0.000000309 10 6 -0.000000050 0.000000087 -0.000000109 11 6 0.000000027 -0.000000256 -0.000000911 12 6 0.000000056 -0.000000709 0.000000715 13 6 -0.000000068 0.000000326 -0.000000034 14 6 -0.000000029 0.000000647 -0.000001707 15 6 0.000000011 -0.000000531 -0.000001083 16 6 0.000000048 -0.000000297 -0.000000592 17 6 -0.000000162 0.000001203 0.000000076 18 6 0.000000139 -0.000000718 -0.000000754 19 6 -0.000000010 -0.000000169 -0.000000277 20 6 0.000000025 0.000001428 0.000000029 21 6 0.000000105 -0.000000929 0.000002305 22 6 0.000000108 -0.000001688 -0.000001006 23 6 -0.000000161 0.000000740 -0.000000243 24 6 -0.000000006 -0.000000376 -0.000000525 25 6 0.000000253 0.000000125 0.000002642 26 6 0.000000049 -0.000000875 -0.000000686 27 6 -0.000000006 0.000000553 -0.000000148 28 6 0.000000139 -0.000000432 -0.000000584 29 6 -0.000000018 0.000000985 0.000000088 30 6 -0.000000061 0.000000400 -0.000000027 31 6 -0.000000200 0.000000842 0.000000239 32 1 0.000000074 -0.000000743 -0.000001287 33 1 -0.000000007 -0.000000764 0.000000845 34 1 0.000000116 -0.000001428 0.000000454 35 1 -0.000000101 0.000001142 -0.000001450 36 1 -0.000000033 0.000000922 -0.000001752 37 1 -0.000000026 0.000000388 -0.000002399 38 1 -0.000000019 0.000000889 0.000000958 39 1 -0.000000191 0.000001695 0.000000237 40 1 0.000000025 -0.000000724 -0.000000476 41 1 -0.000000167 0.000002129 0.000000114 42 1 0.000000100 -0.000001633 0.000001790 43 1 0.000000194 -0.000002293 -0.000000993 44 1 -0.000000085 0.000000830 0.000003311 45 1 0.000000118 -0.000001587 -0.000001025 46 1 -0.000000060 0.000000962 -0.000000015 47 1 0.000000039 -0.000000883 -0.000000622 48 1 -0.000000120 0.000001672 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000062 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= -3.96D-11 DEPred=-1.11D-11 R= 3.56D+00 Trust test= 3.56D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-7.34529070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.496291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752262 -1.716869 2.594900 2 9 0 -3.549027 -0.961843 1.776664 3 9 0 -6.994100 -0.947377 -1.385891 4 8 0 -0.814742 0.224934 -1.275967 5 7 0 -2.101904 2.015409 0.698691 6 7 0 1.550925 -1.060915 0.252296 7 7 0 -1.836204 2.723543 -0.423180 8 7 0 -3.642098 3.569135 0.631611 9 7 0 8.616240 1.014757 -1.665556 10 6 0 -1.510493 -0.227553 -0.142381 11 6 0 -0.881040 -1.589880 0.279228 12 6 0 -1.350829 0.812442 0.994250 13 6 0 -2.997669 -0.432028 -0.467446 14 6 0 -0.814503 -2.562925 -0.902276 15 6 0 0.484311 -1.420830 0.894340 16 6 0 -3.942824 -0.785161 0.493551 17 6 0 -3.470360 -0.263557 -1.768795 18 6 0 2.651575 -0.990972 1.079626 19 6 0 -5.287143 -0.963892 0.218973 20 6 0 -4.810622 -0.433442 -2.097518 21 6 0 -3.185546 2.525991 1.302953 22 6 0 2.407052 -1.309681 2.386695 23 6 0 -5.697934 -0.780540 -1.092163 24 6 0 3.945295 -0.575426 0.504095 25 6 0 -2.786464 3.642800 -0.416287 26 6 0 5.143793 -0.717385 1.213507 27 6 0 3.977996 -0.023356 -0.781854 28 6 0 6.346650 -0.308216 0.660801 29 6 0 5.176097 0.387231 -1.344895 30 6 0 6.366438 0.247979 -0.623232 31 6 0 7.610785 0.671978 -1.200515 32 1 0 -1.537714 -2.008196 1.047586 33 1 0 -0.294332 1.072323 1.085261 34 1 0 -1.710217 0.424360 1.946366 35 1 0 -0.148935 -2.172585 -1.672738 36 1 0 -1.807673 -2.710418 -1.333181 37 1 0 -0.435148 -3.531221 -0.567364 38 1 0 -0.997091 1.175217 -1.371434 39 1 0 -2.754311 0.001153 -2.537048 40 1 0 -5.985207 -1.234241 1.000753 41 1 0 -5.166123 -0.300308 -3.111897 42 1 0 -3.593492 2.113627 2.214427 43 1 0 3.090662 -1.315294 3.222508 44 1 0 -2.856914 4.391243 -1.192057 45 1 0 5.146239 -1.162965 2.202298 46 1 0 3.049887 0.079756 -1.331638 47 1 0 7.271350 -0.422595 1.214896 48 1 0 5.194704 0.816606 -2.340188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443046 0.000000 3 F 8.743279 4.676590 0.000000 4 O 4.605400 4.266534 6.290537 0.000000 5 N 5.066731 3.481411 6.087460 2.960044 0.000000 6 N 2.560455 5.323817 8.701379 3.096026 4.796477 7 N 5.960387 4.621162 6.403621 2.830844 1.353013 8 N 7.148897 4.674352 5.975376 4.776660 2.188781 9 N 9.351761 12.796467 15.735657 9.472013 11.021324 10 C 3.851081 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123284 6.368275 2.390936 3.829434 12 C 3.658208 2.931268 6.372484 2.405503 1.448654 13 C 5.009067 2.370808 4.132867 2.418775 2.855209 14 C 3.924386 4.149435 6.405567 2.812793 5.018131 15 C 1.746809 4.154152 7.832639 3.017667 4.305174 16 C 5.227578 1.353762 3.587325 3.733146 3.357717 17 C 6.243755 3.614425 3.609843 2.744778 3.626961 18 C 2.535818 6.239726 9.955889 4.363783 5.637286 19 C 6.533484 2.333978 2.342982 4.863180 4.387723 20 C 7.389969 4.108542 2.353320 4.132246 4.599219 21 C 5.931047 3.538574 5.813712 4.191230 1.341681 22 C 1.716823 5.997333 10.136337 5.113717 5.851176 23 C 7.488402 3.588989 1.339461 4.989020 4.894479 24 C 3.983694 7.611414 11.107689 5.144624 6.581710 25 C 7.093369 5.156867 6.301909 4.038384 2.088110 26 C 4.710919 8.714472 12.415241 6.526070 7.761013 27 C 4.967476 8.005177 11.027492 4.824535 6.581319 28 C 6.084589 9.979820 13.511961 7.437799 8.762347 29 C 6.286457 9.364397 12.243225 5.993434 7.732820 30 C 6.762838 10.273247 13.435568 7.210821 8.751234 31 C 8.194578 11.665092 14.695555 8.437716 9.987398 32 H 2.779036 2.381552 6.067890 3.302795 4.077920 33 H 3.339754 3.899860 7.421096 2.562088 2.075130 34 H 3.327049 2.309021 6.395704 3.350385 2.059503 35 H 4.385495 4.992484 6.959863 2.519687 5.193944 36 H 4.792726 3.970009 5.478149 3.099270 5.152525 37 H 3.834283 4.668235 7.096907 3.841212 5.928412 38 H 5.211161 4.581476 6.361583 0.972319 2.492378 39 H 6.448608 4.490774 4.494517 2.324291 3.866894 40 H 6.940297 2.571228 2.606957 5.834925 5.072624 41 H 8.342748 5.191402 2.596015 4.751950 5.410413 42 H 5.805431 3.106787 5.822042 4.844736 2.128836 43 H 2.454235 6.804474 11.093923 6.153110 6.665281 44 H 8.042153 6.160183 6.756830 4.640651 3.128827 45 H 4.446120 8.708000 12.661335 7.039736 8.055958 46 H 4.891282 7.368320 10.096515 3.867756 5.865998 47 H 6.788083 10.848361 14.510085 8.485787 9.698877 48 H 7.106959 9.826707 12.352702 6.131565 7.994523 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967692 2.255851 0.000000 9 N 7.609551 10.663819 12.730620 0.000000 10 C 3.197271 2.982265 4.422402 10.315722 0.000000 11 C 2.488972 4.473403 5.862001 10.038160 1.558814 12 C 3.532724 2.428374 3.602884 10.317847 1.548875 13 C 4.647928 3.362824 4.199109 11.764844 1.535959 14 C 3.030564 5.405567 6.924613 10.115401 2.552608 15 C 1.295926 4.929146 6.480434 8.866421 2.545180 16 C 5.505953 4.193953 4.366851 12.869792 2.575183 17 C 5.471187 3.661136 4.525591 12.154450 2.547077 18 C 1.378694 6.016328 7.784961 6.865581 4.404420 19 C 6.838837 5.091023 4.839915 14.169353 3.864693 20 C 6.810626 4.649422 4.983394 13.511644 3.841329 21 C 6.033568 2.199838 1.321850 12.262873 3.532251 22 C 2.313115 6.493652 7.967144 7.770314 4.786897 23 C 7.377814 5.257290 5.110532 14.437710 4.329266 24 C 2.456036 6.720771 8.646513 5.390157 5.504959 25 C 6.433109 1.322148 1.354853 11.768133 4.084453 26 C 3.735056 7.952300 9.793096 4.831895 6.808663 27 C 2.834902 6.440421 8.542231 4.834451 5.529388 28 C 4.871592 8.793502 10.714933 3.509022 7.898500 29 C 4.217822 7.448509 9.580796 3.511581 6.821619 30 C 5.066451 8.570401 10.619581 2.595381 7.905908 31 C 6.468036 9.698390 11.763400 1.159612 9.226404 32 H 3.327088 4.964031 5.975624 10.936278 2.141833 33 H 2.941005 2.716485 4.200882 9.325696 2.162366 34 H 3.963705 3.304068 3.917953 10.955832 2.197212 35 H 2.798408 5.327320 7.104897 9.326709 2.824710 36 H 4.063837 5.509705 6.830689 11.074537 2.769646 37 H 3.273948 6.411382 7.882711 10.188208 3.500172 38 H 3.758879 2.000152 4.091344 9.619168 1.934403 39 H 5.238653 3.566899 4.853768 11.448857 2.708103 40 H 7.575191 5.908118 5.357131 15.012311 4.726864 41 H 7.550831 5.240347 5.595453 13.920304 4.710303 42 H 6.355526 3.227543 2.150854 12.858435 3.921040 43 H 3.355244 7.340113 8.712087 7.736558 5.803127 44 H 7.158298 2.101011 2.148986 11.969049 4.924220 45 H 4.091358 8.411455 10.104192 5.634152 7.119311 46 H 2.461070 5.629280 7.798254 5.654204 4.722906 47 H 5.835865 9.773895 11.635183 3.488798 8.888251 48 H 4.850071 7.532927 9.720960 3.493036 7.133042 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525522 2.529297 0.000000 14 C 1.532056 3.908652 3.081560 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173015 3.085689 1.393390 3.859426 4.490460 17 C 3.557823 3.644806 1.394750 3.618221 4.906220 18 C 3.671335 4.390766 5.883860 4.290999 2.217238 19 C 4.450756 4.387595 2.448620 4.880432 5.828773 20 C 4.735809 4.804314 2.438019 4.683190 6.161369 21 C 4.826920 2.529374 3.452461 6.031745 5.404833 22 C 3.915544 4.534752 6.174739 4.771412 2.436475 23 C 5.073284 5.078192 2.793414 5.202005 6.525053 24 C 4.936922 5.496850 7.012076 5.346374 3.584050 25 C 5.612070 3.472980 4.080618 6.529613 6.168960 26 C 6.158956 6.675969 8.318079 6.586642 4.723079 27 C 5.214415 5.678863 6.994696 5.425123 4.119271 28 C 7.350358 7.785772 9.413000 7.668705 5.971555 29 C 6.575383 6.946450 8.261450 6.692281 5.504191 30 C 7.531142 7.905129 9.390057 7.716538 6.299791 31 C 8.911607 9.227527 10.690908 9.029897 7.717182 32 H 1.093884 2.827326 2.628896 2.152375 2.111177 33 H 2.842752 1.091791 3.461503 4.175633 2.618883 34 H 2.742999 1.089170 2.866605 4.223853 3.054085 35 H 2.164646 4.179445 3.549303 1.090393 2.748822 36 H 2.171201 4.246903 2.712315 1.092620 3.446458 37 H 2.164334 4.705797 4.022623 1.092554 2.726854 38 H 3.222408 2.419338 2.720798 3.771890 3.750699 39 H 3.737906 3.885617 2.128408 3.606914 4.927995 40 H 5.167165 5.066204 3.424111 5.667725 6.473083 41 H 5.614683 5.714467 3.422377 5.379448 7.016617 42 H 4.981803 2.865563 3.745371 6.269510 5.555492 43 H 4.951032 5.405482 7.173820 5.815561 3.496365 44 H 6.468585 4.456012 4.879428 7.253680 7.021185 45 H 6.341021 6.897355 8.601456 6.865036 4.848796 46 H 4.564511 5.031191 6.130390 4.701237 3.713343 47 H 8.288516 8.712977 10.405917 8.628120 6.867542 48 H 7.040396 7.345917 8.495953 7.042683 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369282 0.000000 18 C 6.623589 6.791224 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390403 8.129543 2.423753 0.000000 21 C 3.491751 4.159127 6.818423 4.215567 4.791901 22 C 6.646807 7.273682 1.367406 8.001201 8.542294 23 C 2.365359 2.384783 8.629904 1.386162 1.385113 24 C 7.890914 7.762425 1.475678 9.245005 9.135351 25 C 4.666027 4.190062 7.299443 5.280015 4.851752 26 C 9.115346 9.127087 2.510762 10.481139 10.494469 27 C 8.058932 7.517298 2.482092 9.366379 8.896008 28 C 10.301879 10.113289 3.780892 11.660628 11.493856 29 C 9.375985 8.681270 3.761775 10.665393 10.048607 30 C 10.420914 9.916480 4.270238 11.746654 11.294447 31 C 11.767710 11.135078 5.705980 13.078515 12.502717 32 H 2.754509 3.835477 4.311138 3.979370 4.804524 33 H 4.136648 4.474077 3.596607 5.461207 5.726630 34 H 2.925431 4.168184 4.666865 4.207794 5.167334 35 H 4.583813 3.832164 4.100557 5.607200 4.993634 36 H 3.406235 2.990220 5.353785 4.191211 3.845327 37 H 4.579320 4.618829 4.323575 5.545391 5.575157 38 H 3.999824 2.888776 4.900289 5.050715 4.202143 39 H 3.348937 1.083056 6.579380 3.865514 2.147202 40 H 2.151803 3.864851 8.640568 1.082387 3.408843 41 H 3.838072 2.163536 8.897319 3.398482 1.083084 42 H 3.389162 4.640283 7.065916 4.039976 5.153818 43 H 7.562947 8.310612 2.211318 8.906870 9.566119 44 H 5.551183 4.730339 8.029460 6.047685 5.283410 45 H 9.256004 9.530178 2.741044 10.622084 10.870129 46 H 7.278557 6.543898 2.668202 8.543984 7.914389 47 H 11.243197 11.149531 4.656573 12.609544 12.527819 48 H 9.700007 8.750805 4.629251 10.935657 10.086033 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793936 8.835907 0.000000 24 C 7.817024 2.539588 9.776604 0.000000 25 C 2.088616 7.704310 5.338483 7.997320 0.000000 26 C 8.938981 3.035941 11.084365 1.399933 9.195457 27 C 7.884284 3.763270 9.710471 1.399827 7.702744 28 C 9.965333 4.416115 12.180639 2.421252 10.009217 29 C 9.027872 4.946907 10.939475 2.420815 8.652366 30 C 10.006994 5.211785 12.117212 2.794780 9.764387 31 C 11.236792 6.623737 13.388188 4.230547 10.841752 32 H 4.831088 4.224017 4.836641 5.693119 5.969594 33 H 3.243403 3.829510 6.113362 4.585550 3.882361 34 H 2.647156 4.489174 5.156194 5.921531 4.135070 35 H 6.336589 4.874082 5.750326 4.904309 6.507990 36 H 6.022269 5.793397 4.349328 6.405499 6.493235 37 H 6.910325 4.662597 5.961424 5.391942 7.551032 38 H 3.710293 5.646808 5.099108 5.568621 3.194233 39 H 4.615884 7.252669 3.371002 7.380090 4.214292 40 H 4.697741 8.506265 2.160709 9.964717 6.002124 41 H 5.603709 9.413094 2.143075 9.806581 5.336402 42 H 1.080393 6.910517 4.872208 8.184715 3.148067 43 H 7.604667 1.079786 9.805191 2.944074 8.506712 44 H 3.132450 8.545018 5.901586 8.591553 1.080254 45 H 9.156193 2.749304 11.340009 2.161333 9.637434 46 H 7.197622 4.021166 8.793284 2.144979 6.898996 47 H 10.865017 5.081479 13.177746 3.404590 10.970316 48 H 9.296401 5.885195 11.079621 3.404221 8.682616 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140806 8.074821 7.519128 8.387942 33 H 5.726491 4.789511 6.796226 6.024998 6.925629 34 H 6.986996 6.324508 8.191608 7.632502 8.477399 35 H 6.201692 4.737555 7.149399 5.917441 7.029273 36 H 7.666855 6.402986 8.731524 7.639935 8.721939 37 H 6.497211 5.641540 7.608478 6.888025 7.781198 38 H 6.926349 5.151279 7.762801 6.223333 7.459298 39 H 8.772856 6.957390 9.651396 8.028802 9.322643 40 H 11.143027 10.193594 12.371248 11.519807 12.545814 41 H 11.188273 9.440378 12.115166 10.514587 11.810760 42 H 9.238865 8.418541 10.348213 9.620547 10.522982 43 H 2.934098 4.300160 4.263567 5.301773 5.288123 44 H 9.792657 8.146959 10.498742 8.976900 10.127211 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238685 3.322200 0.000000 34 H 9.840998 2.599017 1.779351 0.000000 35 H 8.278152 3.058740 4.261118 4.720131 0.000000 36 H 10.008274 2.496807 4.737952 4.537814 1.776506 37 H 9.099715 2.478572 4.893221 4.857083 1.774729 38 H 8.624268 4.034606 2.557304 3.475648 3.466689 39 H 10.472419 4.285696 4.507774 4.622796 3.501450 40 H 13.904325 4.514576 6.141127 4.681953 6.487690 41 H 12.955621 5.777848 6.575302 6.168830 5.545158 42 H 11.801526 4.751543 3.639202 2.544053 6.733991 43 H 6.629019 5.160646 4.661194 5.263399 5.932400 44 H 11.108813 6.907178 4.771607 5.186596 7.116744 45 H 4.584772 6.835423 5.986994 7.042449 6.638833 46 H 4.601056 5.573718 4.243865 5.789875 3.927067 47 H 2.673484 8.952192 7.713049 9.051018 8.152394 48 H 2.675298 8.048724 6.475230 8.136727 6.159158 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969467 4.807585 0.000000 39 H 3.114167 4.662171 2.413484 0.000000 40 H 5.007808 6.207919 6.026115 4.947820 0.000000 41 H 4.500184 6.268618 4.752601 2.497633 4.296163 42 H 6.248687 7.041151 4.525518 5.267190 4.289700 43 H 6.833327 5.630701 6.634506 8.310790 9.344205 44 H 7.180140 8.307866 3.719400 4.592649 6.800052 45 H 7.953056 6.665699 7.481922 9.286294 11.196334 46 H 5.601871 5.076292 4.192809 5.928567 9.423352 47 H 9.703375 8.498831 8.809610 10.713101 13.283107 48 H 7.904887 7.330876 6.277373 7.993157 11.847290 41 42 43 44 45 41 H 0.000000 42 H 6.055574 0.000000 43 H 10.456070 7.579686 0.000000 44 H 5.570358 4.163439 9.350220 0.000000 45 H 11.633128 9.333761 2.299876 10.316071 0.000000 46 H 8.415260 7.800365 4.763200 7.314280 4.292755 47 H 13.169162 11.201620 4.722877 11.469446 2.457480 48 H 10.449391 9.982944 6.317877 8.883962 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832992 0.0629033 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6406936953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985227593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3590 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000058 -0.000001739 -0.000001224 2 9 0.000000088 -0.000001323 -0.000000616 3 9 -0.000000079 0.000000998 -0.000000201 4 8 -0.000000174 0.000000587 0.000000016 5 7 0.000000129 -0.000000586 0.000002135 6 7 0.000000248 -0.000000073 -0.000000738 7 7 0.000000118 0.000000252 0.000001975 8 7 0.000000207 -0.000000531 0.000002666 9 7 -0.000000121 0.000001213 0.000000414 10 6 0.000000098 0.000000075 0.000000204 11 6 -0.000000058 -0.000000163 -0.000001046 12 6 0.000000020 -0.000000716 0.000000693 13 6 0.000000103 0.000000225 -0.000000213 14 6 -0.000000027 0.000000530 -0.000001762 15 6 0.000000104 -0.000000822 -0.000000792 16 6 -0.000000070 -0.000000509 0.000000139 17 6 -0.000000093 0.000001272 -0.000000024 18 6 -0.000000081 -0.000000813 -0.000000844 19 6 0.000000115 -0.000000251 -0.000000374 20 6 -0.000000250 0.000001555 0.000000032 21 6 -0.000000069 -0.000000906 0.000001580 22 6 0.000000200 -0.000001708 -0.000000972 23 6 0.000000005 0.000000742 -0.000000242 24 6 0.000000034 -0.000000343 -0.000000540 25 6 -0.000000503 0.000000487 0.000003058 26 6 0.000000055 -0.000000833 -0.000000719 27 6 -0.000000069 0.000000507 -0.000000156 28 6 -0.000000084 -0.000000568 -0.000000155 29 6 -0.000000240 0.000000886 0.000000026 30 6 -0.000000094 0.000000492 -0.000000156 31 6 0.000000204 0.000000864 -0.000000010 32 1 0.000000051 -0.000000757 -0.000001266 33 1 0.000000119 -0.000000823 0.000000833 34 1 0.000000082 -0.000001358 0.000000473 35 1 -0.000000046 0.000001200 -0.000001464 36 1 -0.000000077 0.000000927 -0.000001753 37 1 -0.000000034 0.000000394 -0.000002387 38 1 -0.000000121 0.000001045 0.000000932 39 1 -0.000000005 0.000001908 0.000000202 40 1 0.000000083 -0.000000780 -0.000000518 41 1 -0.000000161 0.000002256 0.000000130 42 1 0.000000121 -0.000001536 0.000001693 43 1 0.000000134 -0.000002268 -0.000001035 44 1 -0.000000036 0.000000779 0.000003314 45 1 0.000000127 -0.000001495 -0.000001017 46 1 -0.000000034 0.000000886 -0.000000046 47 1 0.000000122 -0.000000805 -0.000000568 48 1 -0.000000099 0.000001628 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000000924 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 0.000000120 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= 2.27D-12 DEPred=-1.50D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.44591397D-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= 2.96486189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 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1.87666 A3 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00001 -0.00001 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 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2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12922 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13423 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93236 -0.00000 0.00000 -0.00002 -0.00002 -2.93238 D90 0.21105 -0.00000 0.00000 -0.00002 -0.00002 0.21103 D91 0.22476 -0.00000 0.00000 -0.00002 -0.00002 0.22473 D92 -2.91502 -0.00000 0.00000 -0.00002 -0.00002 -2.91504 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02599 -0.00000 0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.899973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716856 2.594893 2 9 0 -3.548995 -0.961924 1.776660 3 9 0 -6.994122 -0.947327 -1.385835 4 8 0 -0.814754 0.224923 -1.275983 5 7 0 -2.101903 2.015401 0.698679 6 7 0 1.550932 -1.060920 0.252289 7 7 0 -1.836196 2.723537 -0.423189 8 7 0 -3.642114 3.569111 0.631574 9 7 0 8.616257 1.014750 -1.665536 10 6 0 -1.510494 -0.227563 -0.142389 11 6 0 -0.881033 -1.589889 0.279213 12 6 0 -1.350829 0.812434 0.994240 13 6 0 -2.997672 -0.432037 -0.467442 14 6 0 -0.814489 -2.562925 -0.902298 15 6 0 0.484315 -1.420834 0.894329 16 6 0 -3.942812 -0.785200 0.493559 17 6 0 -3.470385 -0.263512 -1.768775 18 6 0 2.651577 -0.990967 1.079624 19 6 0 -5.287136 -0.963917 0.218997 20 6 0 -4.810654 -0.433375 -2.097481 21 6 0 -3.185563 2.525971 1.302922 22 6 0 2.407047 -1.309667 2.386695 23 6 0 -5.697950 -0.780510 -1.092124 24 6 0 3.945300 -0.575424 0.504098 25 6 0 -2.786466 3.642785 -0.416311 26 6 0 5.143790 -0.717352 1.213528 27 6 0 3.978012 -0.023389 -0.781866 28 6 0 6.346650 -0.308187 0.660827 29 6 0 5.176116 0.387193 -1.344903 30 6 0 6.366449 0.247974 -0.623222 31 6 0 7.610800 0.671970 -1.200500 32 1 0 -1.537704 -2.008215 1.047567 33 1 0 -0.294332 1.072315 1.085253 34 1 0 -1.710219 0.424353 1.946356 35 1 0 -0.148914 -2.172581 -1.672752 36 1 0 -1.807656 -2.710411 -1.333212 37 1 0 -0.435140 -3.531225 -0.567389 38 1 0 -0.997093 1.175209 -1.371442 39 1 0 -2.754348 0.001227 -2.537030 40 1 0 -5.985189 -1.234293 1.000778 41 1 0 -5.166174 -0.300196 -3.111848 42 1 0 -3.593519 2.113605 2.214391 43 1 0 3.090652 -1.315273 3.222512 44 1 0 -2.856911 4.391227 -1.192082 45 1 0 5.146229 -1.162903 2.202332 46 1 0 3.049909 0.079700 -1.331664 47 1 0 7.271345 -0.422541 1.214936 48 1 0 5.194731 0.816542 -2.340207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442994 0.000000 3 F 8.743269 4.676589 0.000000 4 O 4.605400 4.266534 6.290534 0.000000 5 N 5.066715 3.481463 6.087426 2.960043 0.000000 6 N 2.560455 5.323792 8.701396 3.096042 4.796480 7 N 5.960369 4.621217 6.403603 2.830844 1.353013 8 N 7.148885 4.674417 5.975292 4.776645 2.188782 9 N 9.351761 12.796458 15.735689 9.472041 11.021333 10 C 3.851070 2.894395 5.668721 1.404932 2.467397 11 C 2.836570 3.123253 6.368290 2.390934 3.829437 12 C 3.658192 2.931290 6.372462 2.405507 1.448654 13 C 5.009054 2.370808 4.132866 2.418774 2.855204 14 C 3.924394 4.149403 6.405609 2.812781 5.018130 15 C 1.746808 4.154119 7.832649 3.017674 4.305174 16 C 5.227547 1.353762 3.587325 3.733146 3.357735 17 C 6.243758 3.614426 3.609843 2.744775 3.626916 18 C 2.535818 6.239695 9.955898 4.363797 5.637282 19 C 6.533457 2.333978 2.342981 4.863178 4.387726 20 C 7.389971 4.108542 2.353320 4.132243 4.599168 21 C 5.931036 3.538632 5.813633 4.191218 1.341681 22 C 1.716823 5.997292 10.136333 5.113725 5.851163 23 C 7.488391 3.588989 1.339461 4.989017 4.894450 24 C 3.983694 7.611390 11.107705 5.144644 6.581710 25 C 7.093353 5.156929 6.301863 4.038374 2.088111 26 C 4.710918 8.714440 12.415252 6.526086 7.760998 27 C 4.967477 8.005170 11.027518 4.824564 6.581341 28 C 6.084587 9.979792 13.511977 7.437819 8.762337 29 C 6.286458 9.364392 12.243256 5.993464 7.732843 30 C 6.762838 10.273233 13.435594 7.210847 8.751241 31 C 8.194579 11.665082 14.695585 8.437743 9.987407 32 H 2.779033 2.381511 6.067901 3.302793 4.077932 33 H 3.339735 3.899872 7.421079 2.562099 2.075130 34 H 3.327035 2.309038 6.395673 3.350388 2.059502 35 H 4.385497 4.992463 6.959916 2.519681 5.193943 36 H 4.792735 3.969984 5.478199 3.099244 5.152520 37 H 3.834302 4.668187 7.096944 3.841205 5.928414 38 H 5.211149 4.581495 6.361582 0.972319 2.492375 39 H 6.448621 4.490774 4.494518 2.324285 3.866832 40 H 6.940262 2.571228 2.606956 5.834924 5.072640 41 H 8.342759 5.191403 2.596015 4.751947 5.410347 42 H 5.805426 3.106842 5.821944 4.844725 2.128836 43 H 2.454235 6.804429 11.093913 6.153118 6.665265 44 H 8.042136 6.160247 6.756791 4.640640 3.128828 45 H 4.446118 8.707957 12.661340 7.039748 8.055930 46 H 4.891285 7.368324 10.096547 3.867791 5.866038 47 H 6.788081 10.848328 14.510098 8.485805 9.698859 48 H 7.106961 9.826713 12.352740 6.131598 7.994559 6 7 8 9 10 6 N 0.000000 7 N 5.123575 0.000000 8 N 6.967695 2.255850 0.000000 9 N 7.609552 10.663825 12.730638 0.000000 10 C 3.197277 2.982268 4.422393 10.315736 0.000000 11 C 2.488973 4.473404 5.861997 10.038163 1.558813 12 C 3.532727 2.428374 3.602885 10.317856 1.548875 13 C 4.647936 3.362831 4.199086 11.764862 1.535959 14 C 3.030562 5.405563 6.924601 10.115398 2.552606 15 C 1.295926 4.929142 6.480433 8.866423 2.545181 16 C 5.505947 4.193984 4.366863 12.869799 2.575182 17 C 5.471214 3.661098 4.525502 12.154486 2.547077 18 C 1.378694 6.016319 7.784961 6.865582 4.404422 19 C 6.838837 5.091042 4.839903 14.169366 3.864692 20 C 6.810654 4.649382 4.983285 13.511684 3.841328 21 C 6.033572 2.199837 1.321850 12.262891 3.532241 22 C 2.313114 6.493635 7.967137 7.770314 4.786893 23 C 7.377829 5.257277 5.110460 14.437738 4.329265 24 C 2.456036 6.720767 8.646518 5.390158 5.504965 25 C 6.433108 1.322149 1.354852 11.768145 4.084450 26 C 3.735057 7.952281 9.793087 4.831895 6.808664 27 C 2.834901 6.440440 8.542259 4.834452 5.529404 28 C 4.871594 8.793487 10.714929 3.509023 7.898504 29 C 4.217821 7.448529 9.580827 3.511582 6.821636 30 C 5.066451 8.570403 10.619595 2.595381 7.905920 31 C 6.468037 9.698395 11.763418 1.159612 9.226417 32 H 3.327087 4.964040 5.975630 10.936278 2.141834 33 H 2.941006 2.716483 4.200888 9.325704 2.162368 34 H 3.963711 3.304068 3.917956 10.955841 2.197212 35 H 2.798401 5.327316 7.104885 9.326702 2.824713 36 H 4.063834 5.509696 6.830668 11.074531 2.769638 37 H 3.273952 6.411380 7.882700 10.188209 3.500170 38 H 3.758883 2.000150 4.091330 9.619186 1.934405 39 H 5.238691 3.566833 4.853656 11.448903 2.708103 40 H 7.575184 5.908150 5.357145 15.012316 4.726862 41 H 7.550869 5.240286 5.595311 13.920356 4.710303 42 H 6.355535 3.227542 2.150853 12.858458 3.921030 43 H 3.355244 7.340092 8.712078 7.736558 5.803121 44 H 7.158295 2.101010 2.148986 11.969057 4.924218 45 H 4.091360 8.411423 10.104168 5.634152 7.119307 46 H 2.461067 5.629318 7.798299 5.654204 4.722929 47 H 5.835867 9.773871 11.635170 3.488798 8.888253 48 H 4.850069 7.532962 9.721006 3.493038 7.133064 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525525 2.529292 0.000000 14 C 1.532056 3.908653 3.081570 0.000000 15 C 1.507025 2.892270 3.867348 2.493820 0.000000 16 C 3.173004 3.085692 1.393390 3.859421 4.490446 17 C 3.557847 3.644782 1.394750 3.618268 4.906239 18 C 3.671335 4.390763 5.883862 4.291000 2.217237 19 C 4.450754 4.387589 2.448620 4.880441 5.828765 20 C 4.735833 4.804287 2.438019 4.683244 6.161389 21 C 4.826918 2.529375 3.452433 6.031736 5.404833 22 C 3.915543 4.534741 6.174733 4.771418 2.436475 23 C 5.073297 5.078173 2.793413 5.202040 6.525060 24 C 4.936923 5.496851 7.012084 5.346373 3.584050 25 C 5.612067 3.472980 4.080612 6.529603 6.168957 26 C 6.158958 6.675958 8.318082 6.586650 4.723080 27 C 5.214415 5.678882 6.994714 5.425110 4.119271 28 C 7.350360 7.785765 9.413007 7.668710 5.971555 29 C 6.575383 6.946469 8.261470 6.692268 5.504191 30 C 7.531144 7.905136 9.390072 7.716535 6.299792 31 C 8.911610 9.227536 10.690926 9.029893 7.717184 32 H 1.093884 2.827336 2.628896 2.152375 2.111175 33 H 2.842753 1.091791 3.461500 4.175631 2.618880 34 H 2.743006 1.089171 2.866593 4.223860 3.054089 35 H 2.164646 4.179445 3.549323 1.090393 2.748819 36 H 2.171201 4.246901 2.712321 1.092620 3.446459 37 H 2.164334 4.705799 4.022627 1.092554 2.726860 38 H 3.222405 2.419337 2.720804 3.771881 3.750698 39 H 3.737938 3.885588 2.128408 3.606976 4.928024 40 H 5.167157 5.066204 3.424111 5.667724 6.473068 41 H 5.614715 5.714435 3.422377 5.379517 7.016645 42 H 4.981803 2.865566 3.745337 6.269505 5.555498 43 H 4.951031 5.405468 7.173811 5.815568 3.496365 44 H 6.468582 4.456012 4.879426 7.253668 7.021180 45 H 6.341025 6.897333 8.601453 6.865053 4.848797 46 H 4.564510 5.031225 6.130415 4.701212 3.713343 47 H 8.288519 8.712965 10.405921 8.628131 6.867543 48 H 7.040396 7.345945 8.495980 7.042663 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369284 0.000000 18 C 6.623577 6.791244 0.000000 19 C 1.383666 2.782515 7.985272 0.000000 20 C 2.755072 1.390404 8.129563 2.423753 0.000000 21 C 3.491754 4.159045 6.818425 4.215544 4.791804 22 C 6.646784 7.273691 1.367406 8.001182 8.542303 23 C 2.365359 2.384782 8.629912 1.386162 1.385113 24 C 7.890908 7.762450 1.475678 9.245003 9.135378 25 C 4.666053 4.189995 7.299438 5.280025 4.851675 26 C 9.115334 9.127109 2.510762 10.481131 10.494494 27 C 8.058940 7.517331 2.482092 9.366391 8.896043 28 C 10.301871 10.113315 3.780892 11.660625 11.493884 29 C 9.375996 8.681306 3.761776 10.665408 10.048646 30 C 10.420917 9.916512 4.270238 11.746662 11.294482 31 C 11.767716 11.135112 5.705981 13.078526 12.502756 32 H 2.754493 3.835496 4.311136 3.979363 4.804545 33 H 4.136650 4.474061 3.596602 5.461202 5.726610 34 H 2.925424 4.168158 4.666864 4.207778 5.167302 35 H 4.583818 3.832223 4.100553 5.607219 4.993701 36 H 3.406233 2.990267 5.353786 4.191226 3.845387 37 H 4.579304 4.618873 4.323584 5.545389 5.575211 38 H 3.999837 2.888765 4.900290 5.050725 4.202133 39 H 3.348938 1.083057 6.579412 3.865515 2.147203 40 H 2.151803 3.864852 8.640552 1.082387 3.408843 41 H 3.838073 2.163536 8.897349 3.398483 1.083084 42 H 3.389150 4.640200 7.065924 4.039935 5.153714 43 H 7.562921 8.310617 2.211319 8.906845 9.566123 44 H 5.551214 4.730277 8.029452 6.047703 5.283337 45 H 9.255984 9.530196 2.741044 10.622068 10.870149 46 H 7.278574 6.543935 2.668203 8.544004 7.914428 47 H 11.243186 11.149555 4.656573 12.609537 12.527846 48 H 9.700026 8.750845 4.629251 10.935680 10.086077 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793865 8.835902 0.000000 24 C 7.817031 2.539588 9.776617 0.000000 25 C 2.088615 7.704297 5.338445 7.997319 0.000000 26 C 8.938975 3.035938 11.084374 1.399933 9.195441 27 C 7.884312 3.763272 9.710495 1.399827 7.702767 28 C 9.965331 4.416113 12.180653 2.421252 10.009206 29 C 9.027902 4.946908 10.939503 2.420815 8.652391 30 C 10.007009 5.211785 12.117234 2.794780 9.764395 31 C 11.236810 6.623738 13.388213 4.230548 10.841763 32 H 4.831095 4.224014 4.836649 5.693117 5.969602 33 H 3.243411 3.829495 6.113347 4.585549 3.882363 34 H 2.647158 4.489165 5.156166 5.921534 4.135071 35 H 6.336581 4.874081 5.750373 4.904302 6.507980 36 H 6.022252 5.793403 4.349371 6.405496 6.493218 37 H 6.910319 4.662613 5.961455 5.391948 7.551024 38 H 3.710281 5.646802 5.099108 5.568628 3.194224 39 H 4.615788 7.252690 3.371003 7.380126 4.214193 40 H 4.697741 8.506237 2.160709 9.964708 6.002154 41 H 5.603590 9.413112 2.143075 9.806618 5.336293 42 H 1.080393 6.910519 4.872122 8.184728 3.148066 43 H 7.604660 1.079786 9.805181 2.944075 8.506696 44 H 3.132449 8.545004 5.901556 8.591549 1.080254 45 H 9.156172 2.749299 11.340012 2.161333 9.637405 46 H 7.197666 4.021170 8.793314 2.144979 6.899037 47 H 10.865007 5.081476 13.177756 3.404591 10.970296 48 H 9.296444 5.885198 11.079656 3.404221 8.682657 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140804 8.074819 7.519127 8.387941 33 H 5.726477 4.789532 6.796217 6.025019 6.925636 34 H 6.986986 6.324527 8.191602 7.632521 8.477406 35 H 6.201695 4.737533 7.149399 5.917421 7.029264 36 H 7.666862 6.402970 8.731528 7.639919 8.721933 37 H 6.497231 5.641527 7.608493 6.888013 7.781200 38 H 6.926349 5.151301 7.762805 6.223358 7.459313 39 H 8.772891 6.957433 9.651434 8.028847 9.322686 40 H 11.143010 10.193599 12.371236 11.519816 12.545814 41 H 11.188309 9.440422 12.115207 10.514635 11.810806 42 H 9.238865 8.418573 10.348217 9.620580 10.523003 43 H 2.934094 4.300164 4.263564 5.301776 5.288124 44 H 9.792638 8.146980 10.498728 8.976924 10.127217 45 H 1.084553 3.401273 2.132554 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238693 3.322206 0.000000 34 H 9.841007 2.599032 1.779351 0.000000 35 H 8.278143 3.058739 4.261113 4.720135 0.000000 36 H 10.008268 2.496810 4.737946 4.537819 1.776506 37 H 9.099716 2.478566 4.893223 4.857091 1.774729 38 H 8.624285 4.034607 2.557306 3.475647 3.466683 39 H 10.472464 4.285722 4.507753 4.622769 3.501529 40 H 13.904329 4.514561 6.141125 4.681942 6.487700 41 H 12.955671 5.777876 6.575278 6.168794 5.545243 42 H 11.801549 4.751552 3.639213 2.544059 6.733986 43 H 6.629020 5.160643 4.661176 5.263386 5.932400 44 H 11.108821 6.907184 4.771608 5.186597 7.116731 45 H 4.584772 6.835422 5.986966 7.042428 6.638845 46 H 4.601056 5.573717 4.243904 5.789907 3.927031 47 H 2.673484 8.952191 7.713033 9.051005 8.152400 48 H 2.675299 8.048723 6.475261 8.136755 6.159131 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969448 4.807578 0.000000 39 H 3.114223 4.662234 2.413456 0.000000 40 H 5.007815 6.207905 6.026129 4.947821 0.000000 41 H 4.500258 6.268691 4.752585 2.497634 4.296163 42 H 6.248673 7.041148 4.525507 5.267100 4.289680 43 H 6.833334 5.630720 6.634499 8.310807 9.344172 44 H 7.180120 8.307855 3.719391 4.592549 6.800091 45 H 7.953073 6.665732 7.481914 9.286326 11.196307 46 H 5.601844 5.076264 4.192844 5.928613 9.423367 47 H 9.703384 8.498853 8.809610 10.713139 13.283090 48 H 7.904863 7.330853 6.277406 7.993205 11.847308 41 42 43 44 45 41 H 0.000000 42 H 6.055452 0.000000 43 H 10.456083 7.579687 0.000000 44 H 5.570247 4.163438 9.350202 0.000000 45 H 11.633160 9.333748 2.299866 10.316039 0.000000 46 H 8.415306 7.800411 4.763206 7.314319 4.292756 47 H 13.169202 11.201616 4.722872 11.469423 2.457479 48 H 10.449444 9.982989 6.317882 8.884002 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833020 0.0629032 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6415357718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5993647862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000000 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2813 2630. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2868 1258. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000326 -0.000002055 -0.000001012 2 9 0.000000134 -0.000001314 -0.000000190 3 9 0.000000069 0.000000917 -0.000000271 4 8 0.000000112 0.000001333 0.000000689 5 7 -0.000000139 -0.000000540 0.000000843 6 7 -0.000000297 -0.000000408 -0.000000871 7 7 0.000000049 0.000000428 0.000002185 8 7 -0.000000140 -0.000000699 0.000002953 9 7 -0.000000010 0.000001117 0.000000286 10 6 -0.000000072 0.000000080 -0.000000466 11 6 0.000000144 -0.000000420 -0.000000954 12 6 0.000000073 -0.000000702 0.000000770 13 6 -0.000000169 0.000000382 0.000000271 14 6 -0.000000060 0.000000739 -0.000001606 15 6 -0.000000041 -0.000000312 -0.000001259 16 6 0.000000060 -0.000000240 -0.000000852 17 6 -0.000000232 0.000001235 0.000000036 18 6 0.000000298 -0.000000736 -0.000000558 19 6 -0.000000068 -0.000000133 -0.000000296 20 6 0.000000162 0.000001390 -0.000000013 21 6 0.000000030 -0.000000670 0.000002691 22 6 -0.000000033 -0.000001614 -0.000001008 23 6 -0.000000326 0.000000714 -0.000000131 24 6 0.000000048 -0.000000395 -0.000000514 25 6 0.000000448 0.000000035 0.000002416 26 6 -0.000000024 -0.000000876 -0.000000613 27 6 0.000000031 0.000000547 -0.000000135 28 6 0.000000252 -0.000000345 -0.000000704 29 6 -0.000000030 0.000001015 -0.000000011 30 6 -0.000000030 0.000000321 0.000000049 31 6 -0.000000263 0.000000946 0.000000272 32 1 0.000000067 -0.000000746 -0.000001290 33 1 -0.000000020 -0.000000693 0.000000851 34 1 0.000000108 -0.000001498 0.000000437 35 1 -0.000000119 0.000001121 -0.000001458 36 1 -0.000000040 0.000000920 -0.000001760 37 1 -0.000000006 0.000000376 -0.000002421 38 1 -0.000000010 0.000000833 0.000001016 39 1 -0.000000307 0.000001598 0.000000198 40 1 0.000000027 -0.000000714 -0.000000488 41 1 -0.000000165 0.000002107 0.000000113 42 1 0.000000148 -0.000001717 0.000001765 43 1 0.000000198 -0.000002303 -0.000001014 44 1 -0.000000087 0.000000847 0.000003313 45 1 0.000000104 -0.000001597 -0.000001032 46 1 -0.000000093 0.000000961 -0.000000030 47 1 0.000000006 -0.000000881 -0.000000629 48 1 -0.000000114 0.000001644 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000000932 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 0.000000110 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= 3.64D-11 DEPred=-7.90D-11 R=-4.61D-01 Trust test=-4.61D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.09107845D-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= 2.96486154D-03 Quartic linear search produced a step of -0.71947. Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84787 -0.00000 -0.00000 0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R40 2.64549 0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 -0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 0.00000 1.87557 A21 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 -0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03111 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 -0.00000 0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 0.00000 -0.00000 0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 -0.00000 -0.00000 0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A49 2.11242 0.00000 -0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A55 2.14086 0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 0.00000 -0.00000 2.08512 A62 2.12922 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 0.00000 -0.00000 2.10730 A70 2.10087 0.00000 -0.00000 0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83084 -0.00000 -0.00001 -0.00001 -0.00002 -2.83086 D6 -0.74548 -0.00000 -0.00001 -0.00001 -0.00002 -0.74551 D7 1.36992 0.00000 -0.00001 -0.00001 -0.00002 1.36990 D8 3.03580 -0.00000 0.00001 0.00000 0.00001 3.03581 D9 0.01144 -0.00000 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-0.00000 0.00000 -0.00000 3.13928 D101 -3.12982 -0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02598 0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 -0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 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 0.000030 0.000004 NO Predicted change in Energy=-3.258158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752264 -1.716858 2.594902 2 9 0 -3.549024 -0.961867 1.776657 3 9 0 -6.994099 -0.947356 -1.385895 4 8 0 -0.814738 0.224936 -1.275963 5 7 0 -2.101912 2.015404 0.698695 6 7 0 1.550928 -1.060918 0.252295 7 7 0 -1.836214 2.723538 -0.423176 8 7 0 -3.642112 3.569125 0.631613 9 7 0 8.616247 1.014748 -1.665559 10 6 0 -1.510491 -0.227554 -0.142379 11 6 0 -0.881038 -1.589881 0.279230 12 6 0 -1.350833 0.812440 0.994255 13 6 0 -2.997666 -0.432028 -0.467448 14 6 0 -0.814503 -2.562928 -0.902273 15 6 0 0.484314 -1.420830 0.894340 16 6 0 -3.942821 -0.785170 0.493546 17 6 0 -3.470358 -0.263542 -1.768795 18 6 0 2.651578 -0.990969 1.079625 19 6 0 -5.287140 -0.963896 0.218966 20 6 0 -4.810621 -0.433419 -2.097518 21 6 0 -3.185557 2.525983 1.302956 22 6 0 2.407054 -1.309669 2.386696 23 6 0 -5.697933 -0.780527 -1.092167 24 6 0 3.945298 -0.575426 0.504093 25 6 0 -2.786478 3.642791 -0.416285 26 6 0 5.143794 -0.717373 1.213510 27 6 0 3.978002 -0.023371 -0.781862 28 6 0 6.346652 -0.308207 0.660804 29 6 0 5.176104 0.387212 -1.344905 30 6 0 6.366442 0.247973 -0.623236 31 6 0 7.610791 0.671970 -1.200519 32 1 0 -1.537711 -2.008194 1.047589 33 1 0 -0.294337 1.072324 1.085270 34 1 0 -1.710223 0.424353 1.946369 35 1 0 -0.148946 -2.172584 -1.672742 36 1 0 -1.807675 -2.710430 -1.333168 37 1 0 -0.435137 -3.531220 -0.567361 38 1 0 -0.997091 1.175219 -1.371430 39 1 0 -2.754309 0.001177 -2.537045 40 1 0 -5.985205 -1.234253 1.000743 41 1 0 -5.166123 -0.300270 -3.111895 42 1 0 -3.593502 2.113618 2.214430 43 1 0 3.090663 -1.315277 3.222510 44 1 0 -2.856930 4.391233 -1.192057 45 1 0 5.146239 -1.162940 2.202307 46 1 0 3.049894 0.079731 -1.331651 47 1 0 7.271351 -0.422575 1.214904 48 1 0 5.194712 0.816574 -2.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443041 0.000000 3 F 8.743284 4.676590 0.000000 4 O 4.605394 4.266533 6.290537 0.000000 5 N 5.066725 3.481418 6.087442 2.960045 0.000000 6 N 2.560455 5.323815 8.701382 3.096024 4.796485 7 N 5.960380 4.621167 6.403598 2.830843 1.353013 8 N 7.148892 4.674363 5.975346 4.776660 2.188781 9 N 9.351761 12.796471 15.735659 9.472015 11.021340 10 C 3.851077 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123274 6.368281 2.390937 3.829434 12 C 3.658201 2.931272 6.372476 2.405504 1.448654 13 C 5.009067 2.370808 4.132866 2.418775 2.855203 14 C 3.924388 4.149417 6.405573 2.812797 5.018131 15 C 1.746809 4.154148 7.832644 3.017664 4.305176 16 C 5.227577 1.353762 3.587325 3.733146 3.357714 17 C 6.243758 3.614426 3.609843 2.744779 3.626947 18 C 2.535818 6.239724 9.955891 4.363778 5.637291 19 C 6.533485 2.333978 2.342982 4.863180 4.387715 20 C 7.389974 4.108542 2.353320 4.132247 4.599200 21 C 5.931042 3.538587 5.813691 4.191232 1.341681 22 C 1.716823 5.997331 10.136340 5.113710 5.851173 23 C 7.488406 3.588989 1.339461 4.989021 4.894464 24 C 3.983694 7.611414 11.107691 5.144621 6.581719 25 C 7.093362 5.156873 6.301878 4.038383 2.088110 26 C 4.710918 8.714471 12.415243 6.526065 7.761016 27 C 4.967476 8.005180 11.027493 4.824536 6.581338 28 C 6.084588 9.979819 13.511962 7.437796 8.762353 29 C 6.286457 9.364401 12.243226 5.993436 7.732840 30 C 6.762837 10.273250 13.435569 7.210821 8.751248 31 C 8.194578 11.665096 14.695557 8.437717 9.987413 32 H 2.779035 2.381538 6.067899 3.302795 4.077915 33 H 3.339746 3.899863 7.421090 2.562089 2.075130 34 H 3.327044 2.309026 6.395696 3.350385 2.059503 35 H 4.385504 4.992466 6.959856 2.519686 5.193942 36 H 4.792724 3.969985 5.478157 3.099286 5.152529 37 H 3.834284 4.668221 7.096925 3.841213 5.928412 38 H 5.211155 4.581478 6.361575 0.972319 2.492380 39 H 6.448611 4.490774 4.494517 2.324292 3.866878 40 H 6.940298 2.571228 2.606957 5.834925 5.072619 41 H 8.342755 5.191402 2.596015 4.751951 5.410391 42 H 5.805428 3.106803 5.822024 4.844739 2.128836 43 H 2.454235 6.804471 11.093926 6.153102 6.665276 44 H 8.042146 6.160189 6.756794 4.640648 3.128827 45 H 4.446119 8.707996 12.661338 7.039730 8.055954 46 H 4.891284 7.368326 10.096517 3.867760 5.866024 47 H 6.788082 10.848360 14.510086 8.485783 9.698880 48 H 7.106961 9.826714 12.352703 6.131569 7.994549 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967700 2.255851 0.000000 9 N 7.609552 10.663837 12.730640 0.000000 10 C 3.197272 2.982262 4.422402 10.315726 0.000000 11 C 2.488973 4.473401 5.862000 10.038162 1.558814 12 C 3.532732 2.428374 3.602885 10.317859 1.548875 13 C 4.647929 3.362815 4.199103 11.764846 1.535959 14 C 3.030565 5.405566 6.924612 10.115405 2.552609 15 C 1.295926 4.929146 6.480437 8.866423 2.545180 16 C 5.505953 4.193948 4.366849 12.869795 2.575183 17 C 5.471190 3.661115 4.525571 12.154451 2.547077 18 C 1.378694 6.016332 7.784966 6.865582 4.404419 19 C 6.838838 5.091012 4.839904 14.169356 3.864693 20 C 6.810630 4.649397 4.983365 13.511645 3.841329 21 C 6.033576 2.199838 1.321850 12.262890 3.532252 22 C 2.313115 6.493648 7.967142 7.770313 4.786894 23 C 7.377817 5.257270 5.110507 14.437712 4.329266 24 C 2.456036 6.720779 8.646523 5.390158 5.504960 25 C 6.433115 1.322148 1.354853 11.768153 4.084451 26 C 3.735056 7.952303 9.793100 4.831895 6.808661 27 C 2.834902 6.440441 8.542252 4.834452 5.529393 28 C 4.871593 8.793508 10.714940 3.509022 7.898500 29 C 4.217822 7.448530 9.580820 3.511582 6.821624 30 C 5.066451 8.570415 10.619597 2.595381 7.905911 31 C 6.468037 9.698407 11.763419 1.159612 9.226407 32 H 3.327088 4.964025 5.975620 10.936279 2.141832 33 H 2.941016 2.716486 4.200882 9.325711 2.162367 34 H 3.963713 3.304068 3.917954 10.955846 2.197212 35 H 2.798417 5.327316 7.104891 9.326721 2.824705 36 H 4.063840 5.509711 6.830691 11.074547 2.769652 37 H 3.273939 6.411380 7.882710 10.188199 3.500172 38 H 3.758881 2.000151 4.091344 9.619175 1.934403 39 H 5.238657 3.566874 4.853745 11.448858 2.708104 40 H 7.575191 5.908111 5.357125 15.012314 4.726863 41 H 7.550836 5.240316 5.595416 13.920304 4.710304 42 H 6.355534 3.227542 2.150854 12.858453 3.921042 43 H 3.355244 7.340107 8.712082 7.736557 5.803123 44 H 7.158303 2.101010 2.148986 11.969070 4.924217 45 H 4.091358 8.411451 10.104188 5.634152 7.119308 46 H 2.461070 5.629307 7.798283 5.654204 4.722913 47 H 5.835866 9.773897 11.635186 3.488798 8.888250 48 H 4.850071 7.532956 9.720992 3.493038 7.133049 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908654 3.081560 0.000000 15 C 1.507025 2.892273 3.867348 2.493819 0.000000 16 C 3.173012 3.085688 1.393390 3.859418 4.490459 17 C 3.557830 3.644800 1.394750 3.618232 4.906224 18 C 3.671335 4.390770 5.883860 4.291001 2.217238 19 C 4.450756 4.387591 2.448620 4.880427 5.828774 20 C 4.735816 4.804306 2.438019 4.683202 6.161374 21 C 4.826920 2.529375 3.452457 6.031745 5.404836 22 C 3.915543 4.534749 6.174738 4.771415 2.436475 23 C 5.073289 5.078186 2.793414 5.202009 6.525057 24 C 4.936923 5.496857 7.012076 5.346376 3.584050 25 C 5.612067 3.472980 4.080609 6.529611 6.168961 26 C 6.158957 6.675971 8.318078 6.586647 4.723079 27 C 5.214416 5.678878 6.994698 5.425122 4.119272 28 C 7.350359 7.785776 9.413000 7.668710 5.971555 29 C 6.575384 6.946466 8.261452 6.692280 5.504191 30 C 7.531143 7.905140 9.390059 7.716541 6.299791 31 C 8.911609 9.227539 10.690910 9.029900 7.717183 32 H 1.093884 2.827321 2.628899 2.152376 2.111176 33 H 2.842755 1.091791 3.461502 4.175638 2.618887 34 H 2.742999 1.089171 2.866603 4.223852 3.054089 35 H 2.164646 4.179446 3.549293 1.090393 2.748829 36 H 2.171201 4.246907 2.712318 1.092620 3.446459 37 H 2.164334 4.705797 4.022628 1.092554 2.726849 38 H 3.222409 2.419340 2.720795 3.771894 3.750699 39 H 3.737916 3.885611 2.128409 3.606932 4.928000 40 H 5.167163 5.066201 3.424111 5.667716 6.473083 41 H 5.614693 5.714458 3.422377 5.379465 7.016624 42 H 4.981804 2.865564 3.745371 6.269510 5.555497 43 H 4.951031 5.405477 7.173818 5.815564 3.496365 44 H 6.468582 4.456012 4.879417 7.253677 7.021185 45 H 6.341022 6.897351 8.601454 6.865044 4.848796 46 H 4.564512 5.031213 6.130394 4.701232 3.713344 47 H 8.288518 8.712979 10.405917 8.628127 6.867542 48 H 7.040397 7.345937 8.495957 7.042681 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623589 6.791225 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390403 8.129545 2.423753 0.000000 21 C 3.491752 4.159112 6.818429 4.215560 4.791880 22 C 6.646806 7.273682 1.367406 8.001202 8.542296 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890915 7.762426 1.475678 9.245006 9.135353 25 C 4.666022 4.190037 7.299448 5.280002 4.851720 26 C 9.115345 9.127087 2.510762 10.481140 10.494471 27 C 8.058935 7.517299 2.482092 9.366382 8.896009 28 C 10.301879 10.113289 3.780892 11.660629 11.493857 29 C 9.375989 8.681270 3.761776 10.665395 10.048608 30 C 10.420916 9.916481 4.270238 11.746656 11.294447 31 C 11.767712 11.135078 5.705981 13.078518 12.502718 32 H 2.754507 3.835487 4.311138 3.979372 4.804536 33 H 4.136648 4.474073 3.596613 5.461205 5.726623 34 H 2.925430 4.168179 4.666871 4.207790 5.167327 35 H 4.583799 3.832160 4.100569 5.607186 4.993631 36 H 3.406223 2.990242 5.353789 4.191203 3.845347 37 H 4.579319 4.618845 4.323568 5.545395 5.575178 38 H 3.999823 2.888768 4.900288 5.050712 4.202133 39 H 3.348938 1.083057 6.579382 3.865515 2.147202 40 H 2.151803 3.864852 8.640569 1.082387 3.408843 41 H 3.838072 2.163536 8.897322 3.398483 1.083084 42 H 3.389165 4.640273 7.065923 4.039972 5.153801 43 H 7.562946 8.310611 2.211318 8.906870 9.566120 44 H 5.551176 4.730312 8.029464 6.047670 5.283373 45 H 9.256002 9.530178 2.741044 10.622083 10.870131 46 H 7.278562 6.543899 2.668203 8.543988 7.914390 47 H 11.243197 11.149531 4.656573 12.609545 12.527821 48 H 9.700012 8.750806 4.629251 10.935660 10.086033 21 22 23 24 25 21 C 0.000000 22 C 6.867606 0.000000 23 C 4.793918 8.835909 0.000000 24 C 7.817034 2.539588 9.776606 0.000000 25 C 2.088616 7.704307 5.338457 7.997329 0.000000 26 C 8.938985 3.035940 11.084366 1.399933 9.195460 27 C 7.884304 3.763271 9.710473 1.399827 7.702765 28 C 9.965339 4.416114 12.180641 2.421252 10.009224 29 C 9.027894 4.946907 10.939477 2.420815 8.652389 30 C 10.007009 5.211785 12.117213 2.794780 9.764403 31 C 11.236809 6.623737 13.388189 4.230548 10.841771 32 H 4.831084 4.224016 4.836649 5.693119 5.969589 33 H 3.243403 3.829506 6.113356 4.585560 3.882362 34 H 2.647157 4.489174 5.156187 5.921540 4.135070 35 H 6.336586 4.874094 5.750317 4.904320 6.507983 36 H 6.022270 5.793398 4.349335 6.405504 6.493239 37 H 6.910326 4.662595 5.961439 5.391933 7.551031 38 H 3.710295 5.646803 5.099102 5.568623 3.194232 39 H 4.615867 7.252669 3.371003 7.380090 4.214262 40 H 4.697738 8.506266 2.160709 9.964718 6.002115 41 H 5.603683 9.413097 2.143075 9.806584 5.336361 42 H 1.080393 6.910517 4.872195 8.184725 3.148067 43 H 7.604663 1.079786 9.805193 2.944074 8.506707 44 H 3.132449 8.545015 5.901557 8.591562 1.080254 45 H 9.156189 2.749302 11.340011 2.161333 9.637431 46 H 7.197649 4.021167 8.793286 2.144979 6.899024 47 H 10.865020 5.081478 13.177747 3.404591 10.970319 48 H 9.296429 5.885196 11.079623 3.404221 8.682647 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787996 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140806 8.074821 7.519129 8.387942 33 H 5.726494 4.789532 6.796232 6.025019 6.925643 34 H 6.987000 6.324524 8.191614 7.632519 8.477411 35 H 6.201708 4.737560 7.149414 5.917447 7.029284 36 H 7.666862 6.402990 8.731532 7.639940 8.721946 37 H 6.497208 5.641525 7.608473 6.888011 7.781188 38 H 6.926348 5.151287 7.762801 6.223342 7.459303 39 H 8.772856 6.957390 9.651396 8.028802 9.322643 40 H 11.143027 10.193597 12.371249 11.519810 12.545816 41 H 11.188275 9.440378 12.115168 10.514587 11.810760 42 H 9.238869 8.418561 10.348220 9.620568 10.522997 43 H 2.934096 4.300161 4.263565 5.301774 5.288122 44 H 9.792660 8.146980 10.498749 8.976924 10.127228 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238699 3.322197 0.000000 34 H 9.841012 2.599010 1.779351 0.000000 35 H 8.278163 3.058740 4.261126 4.720130 0.000000 36 H 10.008283 2.496802 4.737960 4.537811 1.776506 37 H 9.099705 2.478576 4.893223 4.857082 1.774729 38 H 8.624274 4.034605 2.557307 3.475650 3.466687 39 H 10.472418 4.285708 4.507769 4.622791 3.501453 40 H 13.904328 4.514575 6.141125 4.681950 6.487674 41 H 12.955621 5.777862 6.575295 6.168822 5.545159 42 H 11.801543 4.751540 3.639201 2.544055 6.733988 43 H 6.629019 5.160645 4.661187 5.263397 5.932413 44 H 11.108833 6.907172 4.771609 5.186597 7.116736 45 H 4.584772 6.835423 5.986989 7.042447 6.638852 46 H 4.601056 5.573719 4.243894 5.789896 3.927065 47 H 2.673484 8.952192 7.713051 9.051021 8.152412 48 H 2.675299 8.048725 6.475256 8.136748 6.159160 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969481 4.807586 0.000000 39 H 3.114202 4.662193 2.413472 0.000000 40 H 5.007794 6.207920 6.026113 4.947821 0.000000 41 H 4.500213 6.268646 4.752590 2.497633 4.296163 42 H 6.248686 7.041152 4.525520 5.267178 4.289699 43 H 6.833328 5.630700 6.634499 8.310789 9.344206 44 H 7.180144 8.307863 3.719398 4.592615 6.800042 45 H 7.953064 6.665700 7.481917 9.286295 11.196333 46 H 5.601874 5.076273 4.192823 5.928568 9.423356 47 H 9.703384 8.498828 8.809608 10.713101 13.283108 48 H 7.904892 7.330858 6.277386 7.993157 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055553 0.000000 43 H 10.456072 7.579684 0.000000 44 H 5.570310 4.163439 9.350214 0.000000 45 H 11.633131 9.333758 2.299872 10.316067 0.000000 46 H 8.415260 7.800391 4.763202 7.314308 4.292755 47 H 13.169164 11.201623 4.722875 11.469449 2.457479 48 H 10.449390 9.982972 6.317878 8.883995 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409851543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988141958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1608 962. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000012 -0.000001700 -0.000001243 2 9 -0.000000000 -0.000001235 -0.000000472 3 9 -0.000000207 0.000000920 -0.000000275 4 8 -0.000000195 0.000000641 0.000000155 5 7 0.000000250 -0.000000151 0.000001933 6 7 -0.000000011 -0.000000185 -0.000000621 7 7 -0.000000325 0.000000246 0.000002141 8 7 -0.000000024 -0.000000365 0.000002656 9 7 -0.000000110 0.000001186 0.000000366 10 6 -0.000000062 -0.000000007 0.000000150 11 6 0.000000078 -0.000000069 -0.000001008 12 6 0.000000025 -0.000000653 0.000000524 13 6 -0.000000048 0.000000002 -0.000000252 14 6 -0.000000022 0.000000701 -0.000001703 15 6 0.000000162 -0.000000616 -0.000000977 16 6 0.000000165 -0.000000548 -0.000000197 17 6 0.000000009 0.000001526 0.000000308 18 6 -0.000000070 -0.000000655 -0.000000901 19 6 -0.000000047 -0.000000149 -0.000000386 20 6 -0.000000220 0.000001418 0.000000013 21 6 0.000000131 -0.000001419 0.000001793 22 6 0.000000243 -0.000001876 -0.000000945 23 6 0.000000176 0.000000810 -0.000000180 24 6 0.000000077 -0.000000357 -0.000000540 25 6 0.000000160 0.000000353 0.000002784 26 6 0.000000091 -0.000000742 -0.000000769 27 6 -0.000000032 0.000000440 -0.000000096 28 6 -0.000000061 -0.000000360 -0.000000680 29 6 0.000000203 0.000000893 0.000000225 30 6 0.000000053 0.000000490 -0.000000141 31 6 -0.000000289 0.000000775 0.000000260 32 1 0.000000103 -0.000000944 -0.000001311 33 1 0.000000048 -0.000000847 0.000000827 34 1 0.000000084 -0.000001316 0.000000442 35 1 -0.000000024 0.000001139 -0.000001420 36 1 -0.000000079 0.000000978 -0.000001799 37 1 -0.000000065 0.000000362 -0.000002427 38 1 -0.000000025 0.000001000 0.000000997 39 1 -0.000000132 0.000001736 0.000000196 40 1 0.000000067 -0.000000763 -0.000000509 41 1 -0.000000150 0.000002179 0.000000132 42 1 0.000000084 -0.000001514 0.000001839 43 1 0.000000184 -0.000002308 -0.000001007 44 1 -0.000000093 0.000000868 0.000003326 45 1 0.000000102 -0.000001572 -0.000000955 46 1 -0.000000116 0.000000897 -0.000000063 47 1 0.000000032 -0.000000826 -0.000000596 48 1 -0.000000131 0.000001612 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000077 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= -1.82D-12 DEPred=-3.26D-11 R= 5.58D-02 Trust test= 5.58D-02 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.14443746D-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= 2.96486188D-03 Quartic linear search produced a step of -0.48451. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 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0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 0.00000 1.56039 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.088600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716865 2.594895 2 9 0 -3.549011 -0.961891 1.776661 3 9 0 -6.994112 -0.947349 -1.385863 4 8 0 -0.814747 0.224929 -1.275973 5 7 0 -2.101903 2.015404 0.698686 6 7 0 1.550928 -1.060919 0.252292 7 7 0 -1.836198 2.723539 -0.423183 8 7 0 -3.642103 3.569124 0.631593 9 7 0 8.616248 1.014756 -1.665545 10 6 0 -1.510493 -0.227559 -0.142384 11 6 0 -0.881037 -1.589886 0.279219 12 6 0 -1.350830 0.812437 0.994247 13 6 0 -2.997671 -0.432032 -0.467444 14 6 0 -0.814497 -2.562925 -0.902289 15 6 0 0.484313 -1.420834 0.894334 16 6 0 -3.942818 -0.785183 0.493554 17 6 0 -3.470374 -0.263531 -1.768785 18 6 0 2.651576 -0.990971 1.079624 19 6 0 -5.287140 -0.963905 0.218984 20 6 0 -4.810640 -0.433404 -2.097499 21 6 0 -3.185553 2.525982 1.302938 22 6 0 2.407049 -1.309675 2.386694 23 6 0 -5.697943 -0.780522 -1.092143 24 6 0 3.945297 -0.575425 0.504096 25 6 0 -2.786462 3.642792 -0.416299 26 6 0 5.143790 -0.717360 1.213520 27 6 0 3.978005 -0.023381 -0.781864 28 6 0 6.346648 -0.308192 0.660817 29 6 0 5.176107 0.387204 -1.344903 30 6 0 6.366443 0.247978 -0.623227 31 6 0 7.610792 0.671976 -1.200508 32 1 0 -1.537709 -2.008207 1.047575 33 1 0 -0.294333 1.072316 1.085260 34 1 0 -1.710220 0.424354 1.946362 35 1 0 -0.148926 -2.172583 -1.672747 36 1 0 -1.807665 -2.710415 -1.333197 37 1 0 -0.435144 -3.531223 -0.567379 38 1 0 -0.997090 1.175214 -1.371434 39 1 0 -2.754331 0.001195 -2.537039 40 1 0 -5.985198 -1.234270 1.000764 41 1 0 -5.166150 -0.300244 -3.111871 42 1 0 -3.593504 2.113617 2.214410 43 1 0 3.090657 -1.315286 3.222509 44 1 0 -2.856907 4.391235 -1.192069 45 1 0 5.146232 -1.162918 2.202321 46 1 0 3.049899 0.079712 -1.331658 47 1 0 7.271345 -0.422551 1.214923 48 1 0 5.194719 0.816559 -2.340205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443019 0.000000 3 F 8.743275 4.676589 0.000000 4 O 4.605398 4.266534 6.290537 0.000000 5 N 5.066723 3.481441 6.087443 2.960042 0.000000 6 N 2.560455 5.323804 8.701388 3.096033 4.796479 7 N 5.960376 4.621194 6.403612 2.830841 1.353013 8 N 7.148891 4.674392 5.975334 4.776651 2.188781 9 N 9.351761 12.796462 15.735673 9.472025 11.021326 10 C 3.851075 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123266 6.368284 2.390935 3.829436 12 C 3.658199 2.931281 6.372472 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418776 2.855207 14 C 3.924390 4.149415 6.405589 2.812787 5.018130 15 C 1.746808 4.154134 7.832645 3.017669 4.305174 16 C 5.227563 1.353762 3.587325 3.733146 3.357728 17 C 6.243758 3.614426 3.609843 2.744779 3.626936 18 C 2.535818 6.239710 9.955894 4.363788 5.637283 19 C 6.533471 2.333978 2.342982 4.863180 4.387725 20 C 7.389971 4.108542 2.353320 4.132247 4.599192 21 C 5.931042 3.538611 5.813673 4.191223 1.341681 22 C 1.716823 5.997312 10.136336 5.113719 5.851169 23 C 7.488397 3.588989 1.339461 4.989021 4.894464 24 C 3.983694 7.611401 11.107698 5.144632 6.581709 25 C 7.093360 5.156904 6.301886 4.038377 2.088110 26 C 4.710919 8.714454 12.415247 6.526075 7.761000 27 C 4.967477 8.005174 11.027505 4.824549 6.581333 28 C 6.084588 9.979804 13.511969 7.437806 8.762336 29 C 6.286458 9.364395 12.243240 5.993448 7.732834 30 C 6.762838 10.273240 13.435581 7.210832 8.751235 31 C 8.194578 11.665086 14.695570 8.437728 9.987400 32 H 2.779035 2.381528 6.067897 3.302794 4.077926 33 H 3.339743 3.899867 7.421087 2.562093 2.075130 34 H 3.327043 2.309030 6.395686 3.350386 2.059503 35 H 4.385497 4.992470 6.959890 2.519684 5.193943 36 H 4.792730 3.969992 5.478175 3.099259 5.152523 37 H 3.834293 4.668207 7.096928 3.841209 5.928413 38 H 5.211153 4.581486 6.361584 0.972319 2.492374 39 H 6.448616 4.490774 4.494517 2.324291 3.866861 40 H 6.940279 2.571228 2.606956 5.834926 5.072634 41 H 8.342755 5.191402 2.596015 4.751951 5.410377 42 H 5.805430 3.106824 5.821994 4.844730 2.128836 43 H 2.454235 6.804451 11.093919 6.153112 6.665272 44 H 8.042143 6.160220 6.756811 4.640643 3.128827 45 H 4.446119 8.707976 12.661338 7.039739 8.055936 46 H 4.891284 7.368324 10.096532 3.867775 5.866026 47 H 6.788082 10.848342 14.510091 8.485792 9.698860 48 H 7.106961 9.826712 12.352722 6.131582 7.994546 6 7 8 9 10 6 N 0.000000 7 N 5.123574 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663818 12.730625 0.000000 10 C 3.197274 2.982266 4.422398 10.315729 0.000000 11 C 2.488973 4.473403 5.861999 10.038162 1.558814 12 C 3.532727 2.428374 3.602885 10.317852 1.548875 13 C 4.647932 3.362827 4.199099 11.764853 1.535959 14 C 3.030563 5.405564 6.924607 10.115400 2.552607 15 C 1.295926 4.929142 6.480434 8.866422 2.545180 16 C 5.505950 4.193970 4.366861 12.869795 2.575183 17 C 5.471202 3.661115 4.525544 12.154468 2.547077 18 C 1.378694 6.016321 7.784959 6.865581 4.404421 19 C 6.838837 5.091034 4.839912 14.169359 3.864693 20 C 6.810641 4.649400 4.983337 13.511664 3.841329 21 C 6.033570 2.199837 1.321850 12.262879 3.532247 22 C 2.313115 6.493641 7.967139 7.770314 4.786894 23 C 7.377822 5.257283 5.110496 14.437724 4.329266 24 C 2.456036 6.720766 8.646513 5.390158 5.504961 25 C 6.433107 1.322148 1.354853 11.768134 4.084451 26 C 3.735057 7.952283 9.793084 4.831895 6.808662 27 C 2.834901 6.440432 8.542247 4.834452 5.529397 28 C 4.871593 8.793487 10.714923 3.509022 7.898500 29 C 4.217821 7.448520 9.580813 3.511581 6.821628 30 C 5.066451 8.570398 10.619584 2.595381 7.905913 31 C 6.468037 9.698389 11.763405 1.159612 9.226409 32 H 3.327087 4.964035 5.975629 10.936278 2.141834 33 H 2.941006 2.716484 4.200884 9.325700 2.162368 34 H 3.963710 3.304068 3.917955 10.955838 2.197212 35 H 2.798405 5.327316 7.104890 9.326707 2.824711 36 H 4.063836 5.509700 6.830679 11.074535 2.769643 37 H 3.273949 6.411380 7.882706 10.188209 3.500171 38 H 3.758880 2.000147 4.091334 9.619175 1.934404 39 H 5.238674 3.566863 4.853708 11.448881 2.708104 40 H 7.575187 5.908137 5.357143 15.012313 4.726863 41 H 7.550851 5.240314 5.595378 13.920330 4.710304 42 H 6.355531 3.227543 2.150854 12.858445 3.921036 43 H 3.355244 7.340100 8.712081 7.736558 5.803124 44 H 7.158294 2.101010 2.148986 11.969047 4.924218 45 H 4.091360 8.411429 10.104169 5.634151 7.119307 46 H 2.461067 5.629306 7.798285 5.654204 4.722920 47 H 5.835867 9.773873 11.635166 3.488797 8.888250 48 H 4.850069 7.532949 9.720988 3.493037 7.133054 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173009 3.085690 1.393390 3.859422 4.490453 17 C 3.557837 3.644793 1.394750 3.618247 4.906230 18 C 3.671335 4.390765 5.883861 4.291000 2.217237 19 C 4.450755 4.387592 2.448620 4.880436 5.828769 20 C 4.735823 4.804299 2.438019 4.683220 6.161380 21 C 4.826920 2.529375 3.452448 6.031742 5.404834 22 C 3.915543 4.534746 6.174736 4.771416 2.436475 23 C 5.073292 5.078182 2.793414 5.202024 6.525058 24 C 4.936922 5.496851 7.012080 5.346374 3.584050 25 C 5.612068 3.472980 4.080615 6.529607 6.168957 26 C 6.158958 6.675960 8.318079 6.586649 4.723080 27 C 5.214415 5.678876 6.994706 5.425114 4.119271 28 C 7.350360 7.785766 9.413002 7.668711 5.971556 29 C 6.575382 6.946463 8.261461 6.692272 5.504190 30 C 7.531143 7.905133 9.390064 7.716537 6.299791 31 C 8.911608 9.227531 10.690916 9.029895 7.717183 32 H 1.093884 2.827331 2.628897 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175632 2.618881 34 H 2.743004 1.089171 2.866598 4.223857 3.054088 35 H 2.164646 4.179446 3.549312 1.090393 2.748821 36 H 2.171201 4.246902 2.712318 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726857 38 H 3.222406 2.419336 2.720802 3.771886 3.750696 39 H 3.737924 3.885602 2.128408 3.606948 4.928011 40 H 5.167161 5.066204 3.424111 5.667723 6.473076 41 H 5.614701 5.714450 3.422377 5.379486 7.016633 42 H 4.981805 2.865565 3.745356 6.269509 5.555496 43 H 4.951031 5.405475 7.173815 5.815564 3.496365 44 H 6.468582 4.456012 4.879427 7.253672 7.021180 45 H 6.341025 6.897338 8.601453 6.865050 4.848798 46 H 4.564509 5.031216 6.130404 4.701218 3.713342 47 H 8.288519 8.712966 10.405918 8.628130 6.867543 48 H 7.040395 7.345937 8.495967 7.042669 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791234 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390404 8.129554 2.423753 0.000000 21 C 3.491757 4.159085 6.818423 4.215559 4.791852 22 C 6.646795 7.273687 1.367406 8.001192 8.542299 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890911 7.762438 1.475678 9.245004 9.135365 25 C 4.666043 4.190026 7.299438 5.280023 4.851711 26 C 9.115339 9.127098 2.510762 10.481135 10.494482 27 C 8.058937 7.517315 2.482092 9.366386 8.896026 28 C 10.301874 10.113302 3.780892 11.660626 11.493870 29 C 9.375991 8.681288 3.761776 10.665401 10.048627 30 C 10.420915 9.916496 4.270238 11.746657 11.294464 31 C 11.767712 11.135095 5.705981 13.078520 12.502736 32 H 2.754501 3.835488 4.311137 3.979367 4.804536 33 H 4.136649 4.474069 3.596604 5.461205 5.726620 34 H 2.925427 4.168170 4.666866 4.207784 5.167316 35 H 4.583814 3.832195 4.100556 5.607208 4.993669 36 H 3.406232 2.990247 5.353786 4.191218 3.845360 37 H 4.579311 4.618854 4.323580 5.545390 5.575187 38 H 3.999831 2.888772 4.900286 5.050722 4.202140 39 H 3.348938 1.083056 6.579397 3.865514 2.147202 40 H 2.151803 3.864852 8.640560 1.082387 3.408843 41 H 3.838072 2.163536 8.897335 3.398482 1.083084 42 H 3.389161 4.640241 7.065920 4.039959 5.153765 43 H 7.562934 8.310615 2.211318 8.906857 9.566122 44 H 5.551201 4.730305 8.029453 6.047696 5.283371 45 H 9.255992 9.530187 2.741044 10.622075 10.870139 46 H 7.278567 6.543918 2.668203 8.543995 7.914409 47 H 11.243190 11.149543 4.656573 12.609540 12.527833 48 H 9.700018 8.750825 4.629251 10.935669 10.086055 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793901 8.835905 0.000000 24 C 7.817026 2.539588 9.776611 0.000000 25 C 2.088616 7.704301 5.338464 7.997316 0.000000 26 C 8.938972 3.035939 11.084370 1.399933 9.195441 27 C 7.884301 3.763272 9.710484 1.399827 7.702757 28 C 9.965326 4.416114 12.180646 2.421252 10.009203 29 C 9.027890 4.946908 10.939490 2.420815 8.652379 30 C 10.006999 5.211785 12.117223 2.794780 9.764386 31 C 11.236798 6.623737 13.388200 4.230547 10.841753 32 H 4.831094 4.224015 4.836647 5.693118 5.969598 33 H 3.243406 3.829501 6.113354 4.585549 3.882362 34 H 2.647157 4.489171 5.156178 5.921534 4.135070 35 H 6.336585 4.874083 5.750349 4.904307 6.507983 36 H 6.022262 5.793400 4.349351 6.405498 6.493226 37 H 6.910323 4.662605 5.961442 5.391945 7.551028 38 H 3.710284 5.646802 5.099110 5.568622 3.194225 39 H 4.615834 7.252680 3.371002 7.380109 4.214238 40 H 4.697746 8.506251 2.160709 9.964712 6.002143 41 H 5.603647 9.413104 2.143075 9.806601 5.336344 42 H 1.080393 6.910518 4.872166 8.184721 3.148067 43 H 7.604663 1.079786 9.805187 2.944074 8.506702 44 H 3.132450 8.545008 5.901571 8.591547 1.080254 45 H 9.156173 2.749300 11.340011 2.161333 9.637409 46 H 7.197652 4.021169 8.793299 2.144979 6.899024 47 H 10.865003 5.081477 13.177751 3.404590 10.970295 48 H 9.296428 5.885197 11.079639 3.404221 8.682641 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519127 8.387942 33 H 5.726480 4.789527 6.796218 6.025013 6.925633 34 H 6.986990 6.324522 8.191604 7.632516 8.477404 35 H 6.201698 4.737541 7.149403 5.917429 7.029270 36 H 7.666862 6.402976 8.731529 7.639925 8.721937 37 H 6.497226 5.641529 7.608489 6.888015 7.781199 38 H 6.926344 5.151290 7.762798 6.223345 7.459303 39 H 8.772875 6.957412 9.651415 8.028825 9.322665 40 H 11.143017 10.193597 12.371241 11.519812 12.545813 41 H 11.188292 9.440400 12.115187 10.514611 11.810783 42 H 9.238859 8.418561 10.348209 9.620566 10.522991 43 H 2.934094 4.300164 4.263565 5.301776 5.288124 44 H 9.792638 8.146970 10.498725 8.976912 10.127208 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238689 3.322202 0.000000 34 H 9.841004 2.599024 1.779351 0.000000 35 H 8.278149 3.058740 4.261116 4.720134 0.000000 36 H 10.008272 2.496808 4.737949 4.537816 1.776506 37 H 9.099716 2.478569 4.893222 4.857088 1.774729 38 H 8.624273 4.034606 2.557304 3.475646 3.466686 39 H 10.472441 4.285711 4.507764 4.622781 3.501491 40 H 13.904327 4.514568 6.141126 4.681946 6.487693 41 H 12.955646 5.777864 6.575290 6.168810 5.545202 42 H 11.801535 4.751551 3.639206 2.544056 6.733990 43 H 6.629020 5.160644 4.661183 5.263394 5.932401 44 H 11.108811 6.907181 4.771608 5.186597 7.116735 45 H 4.584772 6.835424 5.986972 7.042434 6.638846 46 H 4.601056 5.573716 4.243895 5.789899 3.927042 47 H 2.673484 8.952192 7.713035 9.051009 8.152402 48 H 2.675298 8.048723 6.475253 8.136747 6.159140 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807582 0.000000 39 H 3.114199 4.662206 2.413472 0.000000 40 H 5.007810 6.207911 6.026123 4.947820 0.000000 41 H 4.500225 6.268659 4.752595 2.497633 4.296163 42 H 6.248682 7.041152 4.525511 5.267144 4.289695 43 H 6.833330 5.630711 6.634499 8.310800 9.344188 44 H 7.180129 8.307859 3.719393 4.592594 6.800076 45 H 7.953070 6.665723 7.481911 9.286311 11.196319 46 H 5.601852 5.076269 4.192831 5.928591 9.423361 47 H 9.703384 8.498848 8.809603 10.713120 13.283097 48 H 7.904871 7.330858 6.277392 7.993182 11.847300 41 42 43 44 45 41 H 0.000000 42 H 6.055511 0.000000 43 H 10.456077 7.579687 0.000000 44 H 5.570298 4.163438 9.350209 0.000000 45 H 11.633145 9.333746 2.299867 10.316043 0.000000 46 H 8.415283 7.800396 4.763205 7.314307 4.292755 47 H 13.169183 11.201610 4.722873 11.469421 2.457479 48 H 10.449417 9.982973 6.317881 8.883986 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6411242952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5989533414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1279 390. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 -0.000001830 -0.000001179 2 9 0.000000096 -0.000001251 -0.000000370 3 9 -0.000000062 0.000000960 -0.000000256 4 8 -0.000000182 0.000000832 0.000000199 5 7 -0.000000022 -0.000000490 0.000001680 6 7 -0.000000023 -0.000000071 -0.000000800 7 7 -0.000000032 0.000000254 0.000002064 8 7 0.000000111 -0.000000533 0.000002848 9 7 -0.000000098 0.000001177 0.000000332 10 6 0.000000024 0.000000122 -0.000000010 11 6 -0.000000009 -0.000000203 -0.000000996 12 6 0.000000037 -0.000000790 0.000000752 13 6 0.000000025 0.000000321 -0.000000020 14 6 -0.000000039 0.000000649 -0.000001678 15 6 -0.000000016 -0.000000749 -0.000000966 16 6 0.000000047 -0.000000342 -0.000000356 17 6 -0.000000054 0.000001187 0.000000052 18 6 0.000000155 -0.000000904 -0.000000666 19 6 -0.000000034 -0.000000174 -0.000000372 20 6 -0.000000092 0.000001453 -0.000000024 21 6 -0.000000019 -0.000000900 0.000001979 22 6 0.000000051 -0.000001652 -0.000000971 23 6 -0.000000066 0.000000676 -0.000000124 24 6 0.000000016 -0.000000380 -0.000000574 25 6 -0.000000055 0.000000334 0.000002764 26 6 0.000000092 -0.000000872 -0.000000664 27 6 -0.000000042 0.000000580 -0.000000165 28 6 0.000000068 -0.000000453 -0.000000527 29 6 -0.000000072 0.000000961 0.000000072 30 6 -0.000000027 0.000000412 -0.000000051 31 6 -0.000000024 0.000000868 0.000000168 32 1 0.000000083 -0.000000783 -0.000001275 33 1 0.000000086 -0.000000791 0.000000850 34 1 0.000000084 -0.000001378 0.000000469 35 1 -0.000000074 0.000001163 -0.000001471 36 1 -0.000000062 0.000000919 -0.000001761 37 1 -0.000000015 0.000000366 -0.000002407 38 1 -0.000000061 0.000000965 0.000000893 39 1 -0.000000085 0.000001796 0.000000198 40 1 0.000000073 -0.000000723 -0.000000498 41 1 -0.000000148 0.000002159 0.000000115 42 1 0.000000135 -0.000001592 0.000001713 43 1 0.000000153 -0.000002275 -0.000001036 44 1 -0.000000082 0.000000811 0.000003316 45 1 0.000000114 -0.000001561 -0.000001020 46 1 -0.000000080 0.000000946 -0.000000023 47 1 0.000000055 -0.000000870 -0.000000602 48 1 -0.000000127 0.000001657 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 1.00D-11 DEPred=-3.09D-11 R=-3.24D-01 Trust test=-3.24D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.39765275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 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2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 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0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.882859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716862 2.594897 2 9 0 -3.549016 -0.961873 1.776662 3 9 0 -6.994108 -0.947358 -1.385872 4 8 0 -0.814747 0.224932 -1.275973 5 7 0 -2.101905 2.015406 0.698688 6 7 0 1.550928 -1.060917 0.252293 7 7 0 -1.836204 2.723541 -0.423181 8 7 0 -3.642105 3.569126 0.631603 9 7 0 8.616248 1.014751 -1.665549 10 6 0 -1.510493 -0.227556 -0.142384 11 6 0 -0.881037 -1.589883 0.279221 12 6 0 -1.350830 0.812439 0.994247 13 6 0 -2.997670 -0.432031 -0.467445 14 6 0 -0.814498 -2.562924 -0.902287 15 6 0 0.484313 -1.420831 0.894335 16 6 0 -3.942820 -0.785175 0.493553 17 6 0 -3.470369 -0.263540 -1.768788 18 6 0 2.651576 -0.990970 1.079625 19 6 0 -5.287141 -0.963901 0.218981 20 6 0 -4.810634 -0.433417 -2.097505 21 6 0 -3.185552 2.525983 1.302946 22 6 0 2.407049 -1.309674 2.386695 23 6 0 -5.697940 -0.780529 -1.092150 24 6 0 3.945298 -0.575425 0.504096 25 6 0 -2.786468 3.642795 -0.416292 26 6 0 5.143792 -0.717367 1.213517 27 6 0 3.978004 -0.023375 -0.781861 28 6 0 6.346650 -0.308200 0.660813 29 6 0 5.176106 0.387209 -1.344901 30 6 0 6.366443 0.247975 -0.623229 31 6 0 7.610792 0.671973 -1.200510 32 1 0 -1.537710 -2.008203 1.047577 33 1 0 -0.294333 1.072320 1.085259 34 1 0 -1.710218 0.424355 1.946363 35 1 0 -0.148928 -2.172581 -1.672745 36 1 0 -1.807666 -2.710415 -1.333194 37 1 0 -0.435144 -3.531221 -0.567376 38 1 0 -0.997094 1.175216 -1.371437 39 1 0 -2.754324 0.001181 -2.537042 40 1 0 -5.985201 -1.234260 1.000761 41 1 0 -5.166141 -0.300266 -3.111880 42 1 0 -3.593500 2.113618 2.214419 43 1 0 3.090657 -1.315284 3.222510 44 1 0 -2.856917 4.391238 -1.192062 45 1 0 5.146234 -1.162931 2.202315 46 1 0 3.049898 0.079724 -1.331653 47 1 0 7.271347 -0.422565 1.214915 48 1 0 5.194717 0.816569 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443027 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605400 4.266534 6.290535 0.000000 5 N 5.066723 3.481429 6.087447 2.960044 0.000000 6 N 2.560455 5.323809 8.701386 3.096033 4.796480 7 N 5.960379 4.621180 6.403611 2.830844 1.353013 8 N 7.148890 4.674375 5.975346 4.776655 2.188781 9 N 9.351761 12.796465 15.735670 9.472025 11.021331 10 C 3.851076 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123274 6.368281 2.390936 3.829436 12 C 3.658200 2.931276 6.372476 2.405504 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855207 14 C 3.924390 4.149424 6.405583 2.812788 5.018131 15 C 1.746808 4.154141 7.832643 3.017670 4.305174 16 C 5.227566 1.353762 3.587325 3.733146 3.357723 17 C 6.243755 3.614426 3.609843 2.744776 3.626945 18 C 2.535818 6.239716 9.955892 4.363789 5.637286 19 C 6.533474 2.333978 2.342982 4.863179 4.387723 20 C 7.389969 4.108542 2.353320 4.132244 4.599200 21 C 5.931040 3.538595 5.813686 4.191227 1.341681 22 C 1.716823 5.997318 10.136336 5.113720 5.851170 23 C 7.488398 3.588989 1.339461 4.989019 4.894468 24 C 3.983694 7.611406 11.107696 5.144633 6.581712 25 C 7.093361 5.156888 6.301890 4.038381 2.088110 26 C 4.710919 8.714461 12.415246 6.526077 7.761006 27 C 4.967476 8.005176 11.027502 4.824548 6.581333 28 C 6.084588 9.979810 13.511967 7.437808 8.762343 29 C 6.286457 9.364397 12.243237 5.993447 7.732835 30 C 6.762838 10.273244 13.435578 7.210832 8.751240 31 C 8.194579 11.665090 14.695567 8.437728 9.987405 32 H 2.779035 2.381538 6.067895 3.302795 4.077924 33 H 3.339745 3.899865 7.421090 2.562092 2.075130 34 H 3.327041 2.309027 6.395692 3.350386 2.059503 35 H 4.385497 4.992477 6.959882 2.519685 5.193944 36 H 4.792730 3.970000 5.478168 3.099261 5.152524 37 H 3.834292 4.668219 7.096921 3.841210 5.928413 38 H 5.211156 4.581483 6.361580 0.972319 2.492378 39 H 6.448612 4.490774 4.494517 2.324288 3.866872 40 H 6.940284 2.571228 2.606957 5.834925 5.072628 41 H 8.342752 5.191402 2.596015 4.751948 5.410389 42 H 5.805425 3.106808 5.822011 4.844734 2.128836 43 H 2.454235 6.804457 11.093919 6.153113 6.665273 44 H 8.042145 6.160204 6.756812 4.640647 3.128827 45 H 4.446120 8.707984 12.661338 7.039741 8.055945 46 H 4.891284 7.368325 10.096528 3.867773 5.866022 47 H 6.788083 10.848349 14.510090 8.485794 9.698869 48 H 7.106960 9.826712 12.352717 6.131580 7.994545 6 7 8 9 10 6 N 0.000000 7 N 5.123578 0.000000 8 N 6.967694 2.255851 0.000000 9 N 7.609551 10.663827 12.730631 0.000000 10 C 3.197274 2.982265 4.422400 10.315729 0.000000 11 C 2.488973 4.473403 5.862000 10.038161 1.558814 12 C 3.532726 2.428374 3.602885 10.317853 1.548875 13 C 4.647931 3.362825 4.199102 11.764852 1.535959 14 C 3.030563 5.405565 6.924610 10.115399 2.552607 15 C 1.295926 4.929145 6.480434 8.866422 2.545180 16 C 5.505952 4.193962 4.366856 12.869796 2.575183 17 C 5.471197 3.661120 4.525561 12.154464 2.547077 18 C 1.378694 6.016327 7.784961 6.865582 4.404421 19 C 6.838838 5.091027 4.839911 14.169359 3.864693 20 C 6.810637 4.649405 4.983357 13.511659 3.841328 21 C 6.033570 2.199837 1.321850 12.262883 3.532249 22 C 2.313115 6.493645 7.967139 7.770314 4.786895 23 C 7.377820 5.257283 5.110507 14.437721 4.329266 24 C 2.456036 6.720773 8.646516 5.390158 5.504962 25 C 6.433110 1.322148 1.354853 11.768143 4.084452 26 C 3.735057 7.952294 9.793091 4.831895 6.808663 27 C 2.834901 6.440436 8.542248 4.834452 5.529396 28 C 4.871593 8.793498 10.714930 3.509022 7.898502 29 C 4.217821 7.448524 9.580815 3.511581 6.821627 30 C 5.066451 8.570407 10.619589 2.595381 7.905914 31 C 6.468036 9.698397 11.763410 1.159612 9.226409 32 H 3.327088 4.964034 5.975627 10.936278 2.141834 33 H 2.941006 2.716485 4.200884 9.325702 2.162367 34 H 3.963708 3.304068 3.917954 10.955838 2.197212 35 H 2.798406 5.327318 7.104894 9.326706 2.824711 36 H 4.063836 5.509701 6.830683 11.074534 2.769644 37 H 3.273949 6.411381 7.882708 10.188206 3.500171 38 H 3.758883 2.000151 4.091340 9.619179 1.934404 39 H 5.238667 3.566874 4.853731 11.448875 2.708103 40 H 7.575189 5.908127 5.357135 15.012314 4.726863 41 H 7.550845 5.240323 5.595405 13.920323 4.710303 42 H 6.355529 3.227542 2.150854 12.858446 3.921037 43 H 3.355244 7.340104 8.712080 7.736558 5.803124 44 H 7.158299 2.101011 2.148986 11.969059 4.924219 45 H 4.091360 8.411441 10.104178 5.634152 7.119309 46 H 2.461068 5.629305 7.798282 5.654204 4.722917 47 H 5.835866 9.773886 11.635175 3.488798 8.888252 48 H 4.850069 7.532951 9.720988 3.493037 7.133053 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908653 3.081564 0.000000 15 C 1.507025 2.892270 3.867347 2.493819 0.000000 16 C 3.173012 3.085690 1.393390 3.859424 4.490455 17 C 3.557832 3.644797 1.394750 3.618238 4.906226 18 C 3.671335 4.390766 5.883861 4.290999 2.217238 19 C 4.450756 4.387592 2.448620 4.880436 5.828770 20 C 4.735817 4.804304 2.438019 4.683209 6.161376 21 C 4.826920 2.529375 3.452453 6.031743 5.404833 22 C 3.915544 4.534747 6.174736 4.771415 2.436475 23 C 5.073289 5.078185 2.793414 5.202018 6.525056 24 C 4.936922 5.496852 7.012079 5.346374 3.584050 25 C 5.612069 3.472980 4.080616 6.529609 6.168959 26 C 6.158958 6.675964 8.318080 6.586647 4.723080 27 C 5.214415 5.678874 6.994704 5.425116 4.119271 28 C 7.350360 7.785769 9.413003 7.668708 5.971556 29 C 6.575382 6.946461 8.261459 6.692273 5.504190 30 C 7.531143 7.905134 9.390064 7.716536 6.299791 31 C 8.911608 9.227532 10.690916 9.029895 7.717183 32 H 1.093884 2.827329 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618882 34 H 2.743002 1.089171 2.866600 4.223855 3.054086 35 H 2.164646 4.179445 3.549310 1.090393 2.748822 36 H 2.171201 4.246902 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022625 1.092554 2.726856 38 H 3.222408 2.419338 2.720799 3.771887 3.750700 39 H 3.737917 3.885607 2.128408 3.606936 4.928005 40 H 5.167163 5.066203 3.424111 5.667725 6.473078 41 H 5.614694 5.714455 3.422377 5.379472 7.016627 42 H 4.981804 2.865564 3.745362 6.269510 5.555494 43 H 4.951032 5.405475 7.173816 5.815564 3.496365 44 H 6.468584 4.456013 4.879426 7.253675 7.021183 45 H 6.341024 6.897344 8.601454 6.865046 4.848798 46 H 4.564510 5.031211 6.130402 4.701222 3.713343 47 H 8.288518 8.712971 10.405919 8.628126 6.867543 48 H 7.040395 7.345933 8.495965 7.042672 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791231 0.000000 19 C 1.383666 2.782515 7.985278 0.000000 20 C 2.755071 1.390404 8.129551 2.423753 0.000000 21 C 3.491753 4.159100 6.818424 4.215560 4.791869 22 C 6.646798 7.273685 1.367406 8.001194 8.542297 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890913 7.762435 1.475678 9.245005 9.135361 25 C 4.666035 4.190038 7.299443 5.280017 4.851724 26 C 9.115342 9.127095 2.510762 10.481137 10.494479 27 C 8.058937 7.517311 2.482092 9.366385 8.896022 28 C 10.301877 10.113299 3.780893 11.660628 11.493867 29 C 9.375991 8.681284 3.761776 10.665400 10.048622 30 C 10.420916 9.916493 4.270238 11.746658 11.294460 31 C 11.767713 11.135091 5.705981 13.078521 12.502732 32 H 2.754504 3.835484 4.311138 3.979368 4.804532 33 H 4.136649 4.474071 3.596606 5.461205 5.726623 34 H 2.925429 4.168175 4.666865 4.207788 5.167322 35 H 4.583815 3.832184 4.100557 5.607207 4.993657 36 H 3.406234 2.990237 5.353786 4.191217 3.845348 37 H 4.579315 4.618844 4.323578 5.545391 5.575177 38 H 3.999828 2.888771 4.900291 5.050718 4.202138 39 H 3.348938 1.083057 6.579392 3.865515 2.147202 40 H 2.151803 3.864852 8.640563 1.082387 3.408843 41 H 3.838072 2.163536 8.897330 3.398483 1.083084 42 H 3.389160 4.640257 7.065918 4.039965 5.153785 43 H 7.562937 8.310613 2.211318 8.906860 9.566120 44 H 5.551192 4.730316 8.029459 6.047688 5.283382 45 H 9.255997 9.530185 2.741045 10.622078 10.870136 46 H 7.278566 6.543913 2.668203 8.543993 7.914404 47 H 11.243193 11.149540 4.656573 12.609542 12.527829 48 H 9.700016 8.750821 4.629251 10.935667 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793912 8.835905 0.000000 24 C 7.817028 2.539588 9.776610 0.000000 25 C 2.088616 7.704304 5.338468 7.997322 0.000000 26 C 8.938976 3.035940 11.084369 1.399933 9.195451 27 C 7.884300 3.763271 9.710481 1.399827 7.702760 28 C 9.965331 4.416115 12.180645 2.421252 10.009214 29 C 9.027889 4.946908 10.939487 2.420815 8.652383 30 C 10.007002 5.211786 12.117221 2.794780 9.764395 31 C 11.236801 6.623738 13.388198 4.230548 10.841762 32 H 4.831092 4.224016 4.836644 5.693118 5.969597 33 H 3.243405 3.829503 6.113356 4.585551 3.882362 34 H 2.647156 4.489169 5.156184 5.921533 4.135070 35 H 6.336587 4.874083 5.750342 4.904307 6.507987 36 H 6.022264 5.793400 4.349344 6.405498 6.493229 37 H 6.910324 4.662604 5.961436 5.391943 7.551030 38 H 3.710290 5.646807 5.099107 5.568627 3.194230 39 H 4.615852 7.252676 3.371002 7.380103 4.214257 40 H 4.697742 8.506255 2.160709 9.964715 6.002132 41 H 5.603669 9.413100 2.143075 9.806595 5.336363 42 H 1.080393 6.910514 4.872181 8.184720 3.148067 43 H 7.604661 1.079786 9.805187 2.944075 8.506704 44 H 3.132450 8.545012 5.901572 8.591555 1.080254 45 H 9.156180 2.749302 11.340011 2.161333 9.637420 46 H 7.197648 4.021168 8.793296 2.144979 6.899023 47 H 10.865010 5.081478 13.177750 3.404590 10.970307 48 H 9.296425 5.885197 11.079635 3.404221 8.682643 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140805 8.074821 7.519128 8.387942 33 H 5.726485 4.789524 6.796222 6.025011 6.925634 34 H 6.986991 6.324518 8.191605 7.632513 8.477403 35 H 6.201696 4.737544 7.149401 5.917431 7.029270 36 H 7.666860 6.402978 8.731527 7.639927 8.721937 37 H 6.497221 5.641530 7.608484 6.888016 7.781197 38 H 6.926351 5.151293 7.762805 6.223348 7.459307 39 H 8.772869 6.957406 9.651410 8.028819 9.322659 40 H 11.143021 10.193598 12.371245 11.519812 12.545815 41 H 11.188286 9.440394 12.115182 10.514605 11.810777 42 H 9.238861 8.418557 10.348211 9.620564 10.522991 43 H 2.934096 4.300163 4.263566 5.301775 5.288124 44 H 9.792650 8.146976 10.498739 8.976919 10.127219 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238690 3.322203 0.000000 34 H 9.841003 2.599022 1.779351 0.000000 35 H 8.278148 3.058740 4.261116 4.720132 0.000000 36 H 10.008272 2.496807 4.737950 4.537816 1.776506 37 H 9.099713 2.478570 4.893222 4.857086 1.774729 38 H 8.624278 4.034607 2.557306 3.475648 3.466687 39 H 10.472436 4.285705 4.507767 4.622786 3.501477 40 H 13.904328 4.514571 6.141126 4.681949 6.487693 41 H 12.955640 5.777858 6.575294 6.168817 5.545187 42 H 11.801536 4.751548 3.639205 2.544055 6.733991 43 H 6.629020 5.160645 4.661185 5.263392 5.932402 44 H 11.108823 6.907180 4.771608 5.186597 7.116739 45 H 4.584772 6.835424 5.986980 7.042438 6.638842 46 H 4.601056 5.573717 4.243888 5.789893 3.927048 47 H 2.673484 8.952192 7.713041 9.051011 8.152400 48 H 2.675298 8.048723 6.475249 8.136742 6.159144 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969460 4.807582 0.000000 39 H 3.114187 4.662193 2.413473 0.000000 40 H 5.007811 6.207916 6.026119 4.947820 0.000000 41 H 4.500210 6.268645 4.752593 2.497633 4.296163 42 H 6.248684 7.041151 4.525515 5.267162 4.289695 43 H 6.833330 5.630709 6.634504 8.310795 9.344193 44 H 7.180133 8.307862 3.719397 4.592613 6.800062 45 H 7.953066 6.665716 7.481919 9.286306 11.196324 46 H 5.601857 5.076274 4.192830 5.928585 9.423360 47 H 9.703381 8.498842 8.809611 10.713115 13.283101 48 H 7.904875 7.330860 6.277392 7.993175 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055535 0.000000 43 H 10.456074 7.579682 0.000000 44 H 5.570316 4.163439 9.350212 0.000000 45 H 11.633140 9.333749 2.299871 10.316056 0.000000 46 H 8.415277 7.800390 4.763203 7.314308 4.292755 47 H 13.169177 11.201613 4.722875 11.469437 2.457479 48 H 10.449411 9.982968 6.317880 8.883991 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833003 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409023515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987314012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. 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 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3122 592. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000079 -0.000001846 -0.000001185 2 9 0.000000099 -0.000001319 -0.000000510 3 9 -0.000000101 0.000000939 -0.000000241 4 8 0.000000020 0.000000868 0.000000287 5 7 0.000000107 -0.000000501 0.000001565 6 7 0.000000067 -0.000000293 -0.000000714 7 7 -0.000000048 0.000000288 0.000002178 8 7 -0.000000080 -0.000000385 0.000002726 9 7 -0.000000111 0.000001199 0.000000372 10 6 -0.000000079 0.000000102 0.000000055 11 6 0.000000033 -0.000000170 -0.000001016 12 6 0.000000052 -0.000000672 0.000000650 13 6 -0.000000044 0.000000269 -0.000000122 14 6 -0.000000016 0.000000598 -0.000001725 15 6 0.000000125 -0.000000616 -0.000000939 16 6 0.000000031 -0.000000397 -0.000000197 17 6 -0.000000099 0.000001233 0.000000044 18 6 -0.000000009 -0.000000637 -0.000000856 19 6 0.000000042 -0.000000224 -0.000000345 20 6 -0.000000141 0.000001485 0.000000022 21 6 0.000000142 -0.000001055 0.000001971 22 6 0.000000176 -0.000001747 -0.000001019 23 6 -0.000000007 0.000000790 -0.000000215 24 6 0.000000027 -0.000000347 -0.000000520 25 6 0.000000003 0.000000211 0.000002780 26 6 0.000000013 -0.000000860 -0.000000737 27 6 -0.000000060 0.000000507 -0.000000115 28 6 -0.000000012 -0.000000493 -0.000000366 29 6 -0.000000130 0.000000923 0.000000056 30 6 -0.000000075 0.000000462 -0.000000084 31 6 0.000000066 0.000000856 0.000000085 32 1 0.000000047 -0.000000756 -0.000001262 33 1 0.000000038 -0.000000800 0.000000840 34 1 0.000000111 -0.000001400 0.000000439 35 1 -0.000000080 0.000001165 -0.000001448 36 1 -0.000000063 0.000000924 -0.000001758 37 1 -0.000000028 0.000000389 -0.000002397 38 1 -0.000000074 0.000000949 0.000001005 39 1 -0.000000157 0.000001783 0.000000227 40 1 0.000000049 -0.000000760 -0.000000498 41 1 -0.000000163 0.000002199 0.000000130 42 1 0.000000076 -0.000001586 0.000001774 43 1 0.000000185 -0.000002294 -0.000001000 44 1 -0.000000070 0.000000835 0.000003327 45 1 0.000000118 -0.000001537 -0.000001005 46 1 -0.000000041 0.000000908 -0.000000034 47 1 0.000000090 -0.000000832 -0.000000584 48 1 -0.000000109 0.000001644 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000048 Search for a local minimum. Step number 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= -2.77D-11 DEPred=-3.88D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.18739564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 0.00000 0.00000 2.14086 A56 2.21338 -0.00000 0.00000 -0.00000 -0.00000 2.21337 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83085 0.00000 0.00000 0.00001 0.00001 -2.83084 D6 -0.74550 0.00000 0.00000 0.00001 0.00001 -0.74549 D7 1.36991 -0.00000 0.00000 0.00001 0.00001 1.36992 D8 3.03581 -0.00000 0.00000 -0.00000 -0.00000 3.03581 D9 0.01143 -0.00000 0.00000 0.00000 0.00000 0.01144 D10 -1.03237 -0.00000 0.00000 -0.00000 -0.00000 -1.03237 D11 1.05129 -0.00000 0.00000 -0.00000 -0.00000 1.05128 D12 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D13 1.96475 -0.00000 0.00000 -0.00001 -0.00001 1.96474 D14 -2.23478 -0.00000 0.00000 -0.00001 -0.00001 -2.23479 D15 -0.16917 -0.00000 0.00000 -0.00001 -0.00001 -0.16917 D16 -0.01773 0.00000 0.00000 -0.00000 -0.00000 -0.01773 D17 3.12858 -0.00000 0.00000 0.00000 0.00000 3.12858 D18 -3.02688 0.00000 0.00000 0.00001 0.00001 -3.02688 D19 0.11943 0.00000 0.00000 0.00001 0.00001 0.11943 D20 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D21 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D22 0.00116 0.00000 0.00000 0.00000 0.00000 0.00117 D23 -3.12669 0.00000 0.00000 0.00000 0.00000 -3.12669 D24 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D25 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D26 0.01536 -0.00000 0.00000 0.00000 0.00000 0.01536 D27 -3.13120 0.00000 0.00000 -0.00000 -0.00000 -3.13120 D28 -0.00836 0.00000 0.00000 -0.00000 -0.00000 -0.00836 D29 3.13903 0.00000 0.00000 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D84 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93237 -0.00000 0.00000 -0.00001 -0.00001 -2.93238 D90 0.21104 -0.00000 0.00000 -0.00001 -0.00001 0.21103 D91 0.22474 -0.00000 0.00000 -0.00001 -0.00001 0.22473 D92 -2.91503 -0.00000 0.00000 -0.00001 -0.00001 -2.91504 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D95 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D100 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02598 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-0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 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=-1.134935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716863 2.594895 2 9 0 -3.549006 -0.961905 1.776660 3 9 0 -6.994115 -0.947340 -1.385856 4 8 0 -0.814748 0.224927 -1.275974 5 7 0 -2.101902 2.015403 0.698684 6 7 0 1.550929 -1.060921 0.252291 7 7 0 -1.836194 2.723538 -0.423184 8 7 0 -3.642105 3.569121 0.631585 9 7 0 8.616249 1.014757 -1.665544 10 6 0 -1.510494 -0.227561 -0.142385 11 6 0 -0.881036 -1.589888 0.279218 12 6 0 -1.350830 0.812435 0.994246 13 6 0 -2.997671 -0.432034 -0.467443 14 6 0 -0.814495 -2.562926 -0.902291 15 6 0 0.484314 -1.420835 0.894333 16 6 0 -3.942816 -0.785190 0.493555 17 6 0 -3.470377 -0.263523 -1.768781 18 6 0 2.651576 -0.990970 1.079624 19 6 0 -5.287139 -0.963910 0.218987 20 6 0 -4.810644 -0.433392 -2.097493 21 6 0 -3.185556 2.525978 1.302932 22 6 0 2.407049 -1.309674 2.386695 23 6 0 -5.697945 -0.780517 -1.092138 24 6 0 3.945298 -0.575425 0.504096 25 6 0 -2.786459 3.642790 -0.416303 26 6 0 5.143790 -0.717354 1.213523 27 6 0 3.978006 -0.023387 -0.781866 28 6 0 6.346648 -0.308186 0.660821 29 6 0 5.176109 0.387198 -1.344905 30 6 0 6.366444 0.247977 -0.623226 31 6 0 7.610793 0.671976 -1.200507 32 1 0 -1.537708 -2.008210 1.047574 33 1 0 -0.294333 1.072314 1.085261 34 1 0 -1.710222 0.424352 1.946361 35 1 0 -0.148922 -2.172583 -1.672747 36 1 0 -1.807663 -2.710414 -1.333201 37 1 0 -0.435144 -3.531225 -0.567382 38 1 0 -0.997089 1.175212 -1.371434 39 1 0 -2.754336 0.001209 -2.537035 40 1 0 -5.985195 -1.234280 1.000767 41 1 0 -5.166157 -0.300224 -3.111864 42 1 0 -3.593511 2.113613 2.214402 43 1 0 3.090656 -1.315283 3.222510 44 1 0 -2.856903 4.391233 -1.192073 45 1 0 5.146231 -1.162907 2.202326 46 1 0 3.049902 0.079702 -1.331663 47 1 0 7.271344 -0.422540 1.214928 48 1 0 5.194722 0.816548 -2.340209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443011 0.000000 3 F 8.743274 4.676589 0.000000 4 O 4.605398 4.266534 6.290537 0.000000 5 N 5.066720 3.481451 6.087438 2.960042 0.000000 6 N 2.560455 5.323800 8.701391 3.096034 4.796479 7 N 5.960373 4.621204 6.403611 2.830841 1.353013 8 N 7.148890 4.674404 5.975321 4.776647 2.188782 9 N 9.351761 12.796460 15.735676 9.472028 11.021326 10 C 3.851074 2.894396 5.668722 1.404931 2.467397 11 C 2.836571 3.123261 6.368286 2.390935 3.829436 12 C 3.658197 2.931285 6.372469 2.405505 1.448654 13 C 5.009059 2.370808 4.132866 2.418775 2.855206 14 C 3.924392 4.149409 6.405596 2.812785 5.018130 15 C 1.746808 4.154129 7.832647 3.017669 4.305174 16 C 5.227559 1.353762 3.587325 3.733146 3.357732 17 C 6.243759 3.614426 3.609843 2.744778 3.626929 18 C 2.535818 6.239705 9.955895 4.363789 5.637282 19 C 6.533467 2.333978 2.342982 4.863180 4.387727 20 C 7.389972 4.108542 2.353320 4.132246 4.599183 21 C 5.931042 3.538622 5.813660 4.191220 1.341681 22 C 1.716823 5.997306 10.136336 5.113719 5.851167 23 C 7.488396 3.588989 1.339461 4.989020 4.894460 24 C 3.983694 7.611398 11.107700 5.144633 6.581708 25 C 7.093357 5.156916 6.301880 4.038375 2.088110 26 C 4.710918 8.714450 12.415248 6.526076 7.760997 27 C 4.967477 8.005173 11.027508 4.824552 6.581336 28 C 6.084588 9.979801 13.511971 7.437807 8.762334 29 C 6.286458 9.364394 12.243244 5.993451 7.732836 30 C 6.762838 10.273238 13.435584 7.210834 8.751235 31 C 8.194579 11.665085 14.695573 8.437730 9.987400 32 H 2.779035 2.381521 6.067899 3.302794 4.077929 33 H 3.339739 3.899869 7.421085 2.562095 2.075130 34 H 3.327042 2.309033 6.395680 3.350386 2.059503 35 H 4.385496 4.992466 6.959899 2.519684 5.193943 36 H 4.792732 3.969987 5.478183 3.099254 5.152521 37 H 3.834296 4.668198 7.096933 3.841208 5.928413 38 H 5.211150 4.581490 6.361585 0.972319 2.492373 39 H 6.448618 4.490774 4.494517 2.324290 3.866849 40 H 6.940275 2.571228 2.606956 5.834926 5.072638 41 H 8.342758 5.191402 2.596015 4.751950 5.410366 42 H 5.805431 3.106833 5.821975 4.844728 2.128836 43 H 2.454235 6.804445 11.093918 6.153112 6.665270 44 H 8.042140 6.160233 6.756807 4.640640 3.128827 45 H 4.446118 8.707970 12.661339 7.039739 8.055931 46 H 4.891285 7.368324 10.096535 3.867779 5.866032 47 H 6.788081 10.848338 14.510093 8.485794 9.698856 48 H 7.106961 9.826712 12.352725 6.131585 7.994551 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609552 10.663815 12.730625 0.000000 10 C 3.197275 2.982266 4.422396 10.315730 0.000000 11 C 2.488973 4.473403 5.861998 10.038162 1.558814 12 C 3.532728 2.428374 3.602885 10.317853 1.548875 13 C 4.647933 3.362830 4.199094 11.764854 1.535959 14 C 3.030563 5.405563 6.924604 10.115399 2.552607 15 C 1.295926 4.929141 6.480434 8.866422 2.545180 16 C 5.505949 4.193977 4.366864 12.869796 2.575182 17 C 5.471206 3.661109 4.525528 12.154472 2.547077 18 C 1.378694 6.016318 7.784959 6.865582 4.404421 19 C 6.838837 5.091039 4.839911 14.169360 3.864692 20 C 6.810645 4.649395 4.983318 13.511668 3.841329 21 C 6.033571 2.199837 1.321850 12.262881 3.532245 22 C 2.313114 6.493637 7.967139 7.770314 4.786894 23 C 7.377824 5.257283 5.110484 14.437727 4.329266 24 C 2.456036 6.720763 8.646513 5.390158 5.504962 25 C 6.433106 1.322148 1.354853 11.768131 4.084450 26 C 3.735057 7.952277 9.793082 4.831895 6.808661 27 C 2.834901 6.440433 8.542251 4.834452 5.529399 28 C 4.871594 8.793481 10.714921 3.509022 7.898501 29 C 4.217821 7.448520 9.580816 3.511581 6.821630 30 C 5.066451 8.570395 10.619585 2.595381 7.905915 31 C 6.468037 9.698386 11.763405 1.159612 9.226411 32 H 3.327087 4.964037 5.975630 10.936278 2.141834 33 H 2.941007 2.716483 4.200886 9.325702 2.162368 34 H 3.963712 3.304068 3.917955 10.955841 2.197212 35 H 2.798403 5.327316 7.104888 9.326704 2.824712 36 H 4.063835 5.509698 6.830674 11.074533 2.769641 37 H 3.273950 6.411380 7.882704 10.188210 3.500170 38 H 3.758879 2.000147 4.091331 9.619174 1.934404 39 H 5.238679 3.566851 4.853688 11.448885 2.708104 40 H 7.575186 5.908145 5.357147 15.012314 4.726863 41 H 7.550857 5.240304 5.595353 13.920335 4.710304 42 H 6.355534 3.227542 2.150854 12.858449 3.921033 43 H 3.355244 7.340095 8.712080 7.736558 5.803122 44 H 7.158292 2.101010 2.148986 11.969042 4.924218 45 H 4.091361 8.411421 10.104165 5.634152 7.119306 46 H 2.461067 5.629310 7.798291 5.654204 4.722923 47 H 5.835867 9.773866 11.635162 3.488798 8.888250 48 H 4.850069 7.532952 9.720993 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173007 3.085691 1.393390 3.859420 4.490451 17 C 3.557841 3.644789 1.394750 3.618255 4.906234 18 C 3.671335 4.390765 5.883861 4.291000 2.217237 19 C 4.450755 4.387591 2.448620 4.880436 5.828768 20 C 4.735827 4.804295 2.438019 4.683229 6.161383 21 C 4.826920 2.529375 3.452443 6.031740 5.404834 22 C 3.915543 4.534745 6.174735 4.771416 2.436475 23 C 5.073294 5.078179 2.793414 5.202029 6.525059 24 C 4.936922 5.496851 7.012080 5.346374 3.584050 25 C 5.612067 3.472980 4.080615 6.529605 6.168956 26 C 6.158958 6.675958 8.318079 6.586650 4.723080 27 C 5.214414 5.678879 6.994708 5.425111 4.119271 28 C 7.350360 7.785765 9.413003 7.668712 5.971556 29 C 6.575382 6.946466 8.261463 6.692270 5.504190 30 C 7.531143 7.905134 9.390066 7.716536 6.299791 31 C 8.911609 9.227532 10.690918 9.029895 7.717183 32 H 1.093884 2.827332 2.628897 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175631 2.618880 34 H 2.743005 1.089171 2.866596 4.223858 3.054090 35 H 2.164646 4.179446 3.549316 1.090393 2.748820 36 H 2.171201 4.246901 2.712319 1.092620 3.446459 37 H 2.164334 4.705799 4.022626 1.092554 2.726858 38 H 3.222406 2.419336 2.720803 3.771885 3.750695 39 H 3.737930 3.885597 2.128408 3.606959 4.928016 40 H 5.167159 5.066204 3.424111 5.667722 6.473073 41 H 5.614707 5.714444 3.422377 5.379498 7.016637 42 H 4.981804 2.865565 3.745349 6.269507 5.555498 43 H 4.951031 5.405473 7.173814 5.815565 3.496365 44 H 6.468582 4.456012 4.879427 7.253670 7.021179 45 H 6.341025 6.897335 8.601452 6.865053 4.848798 46 H 4.564509 5.031222 6.130407 4.701213 3.713342 47 H 8.288519 8.712964 10.405918 8.628132 6.867543 48 H 7.040395 7.345941 8.495970 7.042665 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791237 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755072 1.390404 8.129557 2.423753 0.000000 21 C 3.491758 4.159070 6.818424 4.215555 4.791834 22 C 6.646792 7.273689 1.367406 8.001189 8.542301 23 C 2.365359 2.384783 8.629910 1.386162 1.385113 24 C 7.890910 7.762441 1.475678 9.245004 9.135368 25 C 4.666049 4.190015 7.299436 5.280026 4.851699 26 C 9.115337 9.127101 2.510762 10.481134 10.494485 27 C 8.058938 7.517319 2.482092 9.366387 8.896030 28 C 10.301873 10.113305 3.780892 11.660625 11.493874 29 C 9.375992 8.681292 3.761776 10.665402 10.048631 30 C 10.420915 9.916500 4.270238 11.746658 11.294468 31 C 11.767713 11.135099 5.705981 13.078522 12.502740 32 H 2.754498 3.835492 4.311137 3.979366 4.804541 33 H 4.136649 4.474067 3.596603 5.461204 5.726617 34 H 2.925425 4.168165 4.666868 4.207781 5.167310 35 H 4.583815 3.832205 4.100554 5.607211 4.993680 36 H 3.406230 2.990255 5.353786 4.191219 3.845370 37 H 4.579307 4.618861 4.323582 5.545388 5.575196 38 H 3.999834 2.888771 4.900284 5.050724 4.202139 39 H 3.348938 1.083057 6.579401 3.865515 2.147202 40 H 2.151803 3.864852 8.640558 1.082387 3.408843 41 H 3.838072 2.163536 8.897339 3.398483 1.083084 42 H 3.389158 4.640225 7.065923 4.039951 5.153745 43 H 7.562931 8.310616 2.211319 8.906854 9.566123 44 H 5.551208 4.730295 8.029449 6.047702 5.283360 45 H 9.255990 9.530190 2.741044 10.622073 10.870142 46 H 7.278569 6.543922 2.668203 8.543997 7.914414 47 H 11.243188 11.149546 4.656573 12.609538 12.527836 48 H 9.700020 8.750829 4.629251 10.935671 10.086060 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793889 8.835905 0.000000 24 C 7.817027 2.539588 9.776613 0.000000 25 C 2.088615 7.704299 5.338459 7.997314 0.000000 26 C 8.938971 3.035939 11.084371 1.399933 9.195436 27 C 7.884305 3.763272 9.710487 1.399827 7.702758 28 C 9.965325 4.416114 12.180648 2.421252 10.009198 29 C 9.027894 4.946908 10.939493 2.420815 8.652380 30 C 10.007001 5.211785 12.117225 2.794780 9.764384 31 C 11.236800 6.623738 13.388203 4.230548 10.841751 32 H 4.831095 4.224015 4.836649 5.693118 5.969600 33 H 3.243408 3.829498 6.113352 4.585549 3.882362 34 H 2.647157 4.489172 5.156173 5.921536 4.135070 35 H 6.336583 4.874081 5.750357 4.904304 6.507981 36 H 6.022258 5.793401 4.349357 6.405497 6.493223 37 H 6.910322 4.662609 5.961446 5.391947 7.551026 38 H 3.710282 5.646799 5.099111 5.568620 3.194223 39 H 4.615816 7.252683 3.371002 7.380113 4.214220 40 H 4.697747 8.506247 2.160709 9.964711 6.002151 41 H 5.603626 9.413107 2.143075 9.806605 5.336326 42 H 1.080393 6.910521 4.872150 8.184724 3.148066 43 H 7.604663 1.079786 9.805186 2.944075 8.506699 44 H 3.132449 8.545005 5.901568 8.591543 1.080254 45 H 9.156170 2.749300 11.340011 2.161333 9.637402 46 H 7.197659 4.021170 8.793303 2.144979 6.899028 47 H 10.865002 5.081477 13.177752 3.404591 10.970288 48 H 9.296434 5.885198 11.079643 3.404221 8.682644 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140804 8.074820 7.519127 8.387942 33 H 5.726477 4.789531 6.796216 6.025017 6.925634 34 H 6.986990 6.324527 8.191605 7.632521 8.477406 35 H 6.201697 4.737537 7.149402 5.917425 7.029267 36 H 7.666863 6.402972 8.731529 7.639921 8.721935 37 H 6.497230 5.641527 7.608493 6.888014 7.781201 38 H 6.926341 5.151291 7.762796 6.223347 7.459302 39 H 8.772879 6.957417 9.651420 8.028830 9.322670 40 H 11.143015 10.193598 12.371240 11.519813 12.545813 41 H 11.188296 9.440405 12.115192 10.514616 11.810788 42 H 9.238861 8.418567 10.348212 9.620572 10.522995 43 H 2.934093 4.300164 4.263564 5.301777 5.288124 44 H 9.792632 8.146970 10.498719 8.976911 10.127205 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238690 3.322202 0.000000 34 H 9.841007 2.599027 1.779351 0.000000 35 H 8.278146 3.058740 4.261116 4.720135 0.000000 36 H 10.008270 2.496809 4.737948 4.537816 1.776506 37 H 9.099717 2.478568 4.893222 4.857089 1.774729 38 H 8.624273 4.034606 2.557304 3.475646 3.466686 39 H 10.472446 4.285716 4.507761 4.622776 3.501506 40 H 13.904327 4.514566 6.141126 4.681944 6.487694 41 H 12.955652 5.777870 6.575286 6.168803 5.545217 42 H 11.801540 4.751552 3.639209 2.544057 6.733988 43 H 6.629020 5.160644 4.661180 5.263394 5.932400 44 H 11.108807 6.907182 4.771608 5.186597 7.116733 45 H 4.584772 6.835424 5.986967 7.042433 6.638847 46 H 4.601056 5.573716 4.243902 5.789905 3.927035 47 H 2.673484 8.952192 7.713032 9.051008 8.152402 48 H 2.675298 8.048722 6.475259 8.136753 6.159135 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969456 4.807581 0.000000 39 H 3.114209 4.662217 2.413468 0.000000 40 H 5.007810 6.207907 6.026126 4.947820 0.000000 41 H 4.500238 6.268671 4.752593 2.497633 4.296163 42 H 6.248678 7.041150 4.525508 5.267126 4.289692 43 H 6.833332 5.630714 6.634496 8.310802 9.344184 44 H 7.180126 8.307857 3.719391 4.592576 6.800085 45 H 7.953073 6.665730 7.481907 9.286316 11.196316 46 H 5.601846 5.076265 4.192834 5.928597 9.423362 47 H 9.703385 8.498853 8.809600 10.713124 13.283095 48 H 7.904866 7.330855 6.277394 7.993186 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055488 0.000000 43 H 10.456079 7.579689 0.000000 44 H 5.570280 4.163438 9.350204 0.000000 45 H 11.633150 9.333746 2.299865 10.316034 0.000000 46 H 8.415289 7.800404 4.763206 7.314310 4.292755 47 H 13.169188 11.201611 4.722872 11.469413 2.457479 48 H 10.449423 9.982980 6.317882 8.883988 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412911799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991202177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2396 905. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2803 2461. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000245 -0.000001894 -0.000001169 2 9 0.000000077 -0.000001205 -0.000000314 3 9 -0.000000018 0.000000923 -0.000000269 4 8 -0.000000110 0.000000963 0.000000311 5 7 -0.000000058 -0.000000583 0.000001563 6 7 -0.000000131 -0.000000105 -0.000000829 7 7 0.000000013 0.000000315 0.000001908 8 7 0.000000225 -0.000000653 0.000002832 9 7 -0.000000026 0.000001141 0.000000303 10 6 0.000000062 0.000000071 -0.000000167 11 6 0.000000073 -0.000000292 -0.000001009 12 6 0.000000059 -0.000000837 0.000000771 13 6 -0.000000017 0.000000376 0.000000069 14 6 -0.000000055 0.000000669 -0.000001645 15 6 -0.000000040 -0.000000623 -0.000001023 16 6 0.000000027 -0.000000341 -0.000000428 17 6 -0.000000124 0.000001214 0.000000020 18 6 0.000000203 -0.000000920 -0.000000624 19 6 -0.000000052 -0.000000106 -0.000000357 20 6 -0.000000036 0.000001363 -0.000000017 21 6 -0.000000127 -0.000000665 0.000002176 22 6 0.000000031 -0.000001629 -0.000000939 23 6 -0.000000100 0.000000697 -0.000000136 24 6 0.000000049 -0.000000390 -0.000000530 25 6 -0.000000086 0.000000334 0.000002796 26 6 0.000000099 -0.000000872 -0.000000664 27 6 0.000000000 0.000000603 -0.000000170 28 6 0.000000116 -0.000000406 -0.000000703 29 6 0.000000076 0.000001006 0.000000114 30 6 0.000000042 0.000000393 -0.000000046 31 6 -0.000000333 0.000000858 0.000000290 32 1 0.000000058 -0.000000776 -0.000001274 33 1 0.000000075 -0.000000735 0.000000844 34 1 0.000000085 -0.000001412 0.000000481 35 1 -0.000000089 0.000001160 -0.000001465 36 1 -0.000000074 0.000000914 -0.000001763 37 1 -0.000000009 0.000000376 -0.000002414 38 1 -0.000000064 0.000000950 0.000000913 39 1 -0.000000123 0.000001708 0.000000179 40 1 0.000000063 -0.000000698 -0.000000494 41 1 -0.000000137 0.000002103 0.000000114 42 1 0.000000166 -0.000001627 0.000001724 43 1 0.000000158 -0.000002286 -0.000001034 44 1 -0.000000066 0.000000780 0.000003328 45 1 0.000000115 -0.000001601 -0.000001035 46 1 -0.000000118 0.000000979 -0.000000029 47 1 0.000000020 -0.000000903 -0.000000625 48 1 -0.000000141 0.000001666 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000000918 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 0.000000095 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= 5.18D-11 DEPred=-1.13D-11 R=-4.57D+00 Trust test=-4.57D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.20661157D-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= 2.96486167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44894 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 -0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A14 1.92250 0.00000 0.00000 0.00001 0.00001 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.115809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716865 2.594898 2 9 0 -3.549028 -0.961835 1.776664 3 9 0 -6.994099 -0.947383 -1.385894 4 8 0 -0.814744 0.224939 -1.275969 5 7 0 -2.101907 2.015410 0.698694 6 7 0 1.550926 -1.060913 0.252295 7 7 0 -1.836214 2.723545 -0.423178 8 7 0 -3.642103 3.569135 0.631623 9 7 0 8.616246 1.014746 -1.665555 10 6 0 -1.510493 -0.227550 -0.142382 11 6 0 -0.881039 -1.589877 0.279225 12 6 0 -1.350829 0.812445 0.994250 13 6 0 -2.997669 -0.432026 -0.467447 14 6 0 -0.814502 -2.562921 -0.902280 15 6 0 0.484311 -1.420827 0.894338 16 6 0 -3.942824 -0.785157 0.493550 17 6 0 -3.470360 -0.263560 -1.768797 18 6 0 2.651576 -0.990970 1.079625 19 6 0 -5.287143 -0.963890 0.218972 20 6 0 -4.810621 -0.433448 -2.097520 21 6 0 -3.185547 2.525991 1.302962 22 6 0 2.407051 -1.309678 2.386695 23 6 0 -5.697934 -0.780544 -1.092165 24 6 0 3.945297 -0.575426 0.504095 25 6 0 -2.786475 3.642801 -0.416280 26 6 0 5.143794 -0.717382 1.213509 27 6 0 3.978000 -0.023361 -0.781856 28 6 0 6.346651 -0.308215 0.660804 29 6 0 5.176102 0.387223 -1.344897 30 6 0 6.366441 0.247974 -0.623232 31 6 0 7.610790 0.671971 -1.200515 32 1 0 -1.537713 -2.008194 1.047582 33 1 0 -0.294332 1.072327 1.085258 34 1 0 -1.710214 0.424360 1.946366 35 1 0 -0.148935 -2.172580 -1.672742 36 1 0 -1.807671 -2.710415 -1.333184 37 1 0 -0.435146 -3.531217 -0.567368 38 1 0 -0.997097 1.175221 -1.371436 39 1 0 -2.754310 0.001148 -2.537051 40 1 0 -5.985208 -1.234237 1.000752 41 1 0 -5.166122 -0.300318 -3.111900 42 1 0 -3.593488 2.113625 2.214438 43 1 0 3.090661 -1.315291 3.222508 44 1 0 -2.856930 4.391244 -1.192050 45 1 0 5.146238 -1.162957 2.202302 46 1 0 3.049892 0.079748 -1.331642 47 1 0 7.271351 -0.422591 1.214900 48 1 0 5.194710 0.816593 -2.340192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443047 0.000000 3 F 8.743277 4.676590 0.000000 4 O 4.605401 4.266534 6.290536 0.000000 5 N 5.066729 3.481403 6.087461 2.960046 0.000000 6 N 2.560455 5.323819 8.701379 3.096030 4.796480 7 N 5.960388 4.621154 6.403617 2.830845 1.353013 8 N 7.148893 4.674341 5.975381 4.776663 2.188781 9 N 9.351761 12.796470 15.735661 9.472020 11.021335 10 C 3.851080 2.894398 5.668722 1.404931 2.467397 11 C 2.836572 3.123288 6.368274 2.390937 3.829434 12 C 3.658206 2.931266 6.372485 2.405503 1.448654 13 C 5.009066 2.370808 4.132867 2.418775 2.855209 14 C 3.924387 4.149440 6.405565 2.812793 5.018132 15 C 1.746809 4.154155 7.832638 3.017669 4.305175 16 C 5.227577 1.353762 3.587325 3.733146 3.357713 17 C 6.243753 3.614426 3.609843 2.744778 3.626965 18 C 2.535818 6.239728 9.955889 4.363787 5.637289 19 C 6.533483 2.333978 2.342982 4.863179 4.387720 20 C 7.389967 4.108542 2.353320 4.132245 4.599223 21 C 5.931042 3.538565 5.813720 4.191233 1.341681 22 C 1.716823 5.997334 10.136336 5.113719 5.851176 23 C 7.488400 3.588989 1.339461 4.989020 4.894480 24 C 3.983694 7.611416 11.107690 5.144629 6.581715 25 C 7.093368 5.156856 6.301907 4.038387 2.088110 26 C 4.710920 8.714474 12.415242 6.526074 7.761016 27 C 4.967476 8.005180 11.027494 4.824541 6.581329 28 C 6.084589 9.979822 13.511962 7.437804 8.762352 29 C 6.286457 9.364401 12.243228 5.993440 7.732831 30 C 6.762838 10.273250 13.435571 7.210827 8.751242 31 C 8.194578 11.665095 14.695558 8.437722 9.987407 32 H 2.779036 2.381557 6.067888 3.302795 4.077919 33 H 3.339755 3.899860 7.421098 2.562087 2.075130 34 H 3.327043 2.309020 6.395708 3.350385 2.059503 35 H 4.385496 4.992488 6.959860 2.519688 5.193945 36 H 4.792726 3.970014 5.478146 3.099270 5.152526 37 H 3.834284 4.668241 7.096904 3.841213 5.928413 38 H 5.211163 4.581473 6.361579 0.972319 2.492380 39 H 6.448605 4.490774 4.494517 2.324290 3.866901 40 H 6.940296 2.571228 2.606957 5.834925 5.072620 41 H 8.342745 5.191402 2.596015 4.751949 5.410419 42 H 5.805423 3.106779 5.822054 4.844739 2.128835 43 H 2.454235 6.804474 11.093922 6.153112 6.665281 44 H 8.042153 6.160172 6.756824 4.640653 3.128827 45 H 4.446120 8.708001 12.661335 7.039740 8.055959 46 H 4.891283 7.368325 10.096518 3.867763 5.866011 47 H 6.788083 10.848362 14.510085 8.485791 9.698881 48 H 7.106960 9.826712 12.352706 6.131571 7.994536 6 7 8 9 10 6 N 0.000000 7 N 5.123583 0.000000 8 N 6.967695 2.255851 0.000000 9 N 7.609551 10.663837 12.730635 0.000000 10 C 3.197272 2.982264 4.422404 10.315726 0.000000 11 C 2.488972 4.473403 5.862001 10.038160 1.558814 12 C 3.532725 2.428375 3.602884 10.317852 1.548875 13 C 4.647929 3.362821 4.199111 11.764848 1.535959 14 C 3.030564 5.405567 6.924615 10.115399 2.552608 15 C 1.295926 4.929148 6.480435 8.866422 2.545181 16 C 5.505954 4.193946 4.366847 12.869795 2.575183 17 C 5.471187 3.661136 4.525600 12.154455 2.547076 18 C 1.378694 6.016336 7.784964 6.865581 4.404422 19 C 6.838838 5.091016 4.839912 14.169357 3.864694 20 C 6.810626 4.649422 4.983405 13.511648 3.841328 21 C 6.033569 2.199838 1.321850 12.262883 3.532253 22 C 2.313115 6.493656 7.967142 7.770314 4.786897 23 C 7.377814 5.257286 5.110536 14.437714 4.329266 24 C 2.456036 6.720782 8.646519 5.390157 5.504961 25 C 6.433115 1.322148 1.354853 11.768153 4.084454 26 C 3.735056 7.952309 9.793099 4.831894 6.808664 27 C 2.834902 6.440437 8.542243 4.834451 5.529392 28 C 4.871593 8.793513 10.714938 3.509021 7.898502 29 C 4.217822 7.448526 9.580811 3.511581 6.821623 30 C 5.066450 8.570415 10.619592 2.595380 7.905911 31 C 6.468036 9.698406 11.763413 1.159612 9.226407 32 H 3.327088 4.964029 5.975623 10.936278 2.141833 33 H 2.941007 2.716486 4.200881 9.325701 2.162366 34 H 3.963703 3.304068 3.917953 10.955834 2.197213 35 H 2.798409 5.327322 7.104900 9.326709 2.824710 36 H 4.063837 5.509704 6.830691 11.074536 2.769647 37 H 3.273947 6.411383 7.882712 10.188203 3.500172 38 H 3.758885 2.000154 4.091347 9.619180 1.934403 39 H 5.238652 3.566904 4.853782 11.448862 2.708103 40 H 7.575192 5.908110 5.357124 15.012314 4.726864 41 H 7.550830 5.240349 5.595468 13.920308 4.710303 42 H 6.355525 3.227543 2.150854 12.858441 3.921042 43 H 3.355244 7.340117 8.712084 7.736558 5.803127 44 H 7.158305 2.101011 2.148986 11.969073 4.924220 45 H 4.091358 8.411461 10.104191 5.634151 7.119312 46 H 2.461069 5.629298 7.798270 5.654204 4.722910 47 H 5.835865 9.773904 11.635186 3.488797 8.888253 48 H 4.850070 7.532948 9.720979 3.493037 7.133047 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525522 2.529298 0.000000 14 C 1.532056 3.908653 3.081560 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173017 3.085688 1.393390 3.859428 4.490461 17 C 3.557821 3.644808 1.394751 3.618217 4.906218 18 C 3.671335 4.390767 5.883861 4.290999 2.217238 19 C 4.450757 4.387595 2.448620 4.880433 5.828773 20 C 4.735806 4.804316 2.438019 4.683185 6.161367 21 C 4.826921 2.529375 3.452465 6.031747 5.404832 22 C 3.915544 4.534751 6.174739 4.771413 2.436475 23 C 5.073283 5.078194 2.793415 5.202002 6.525052 24 C 4.936922 5.496852 7.012078 5.346374 3.584050 25 C 5.612070 3.472980 4.080617 6.529614 6.168962 26 C 6.158957 6.675969 8.318080 6.586643 4.723079 27 C 5.214415 5.678868 6.994699 5.425121 4.119271 28 C 7.350359 7.785773 9.413002 7.668706 5.971555 29 C 6.575383 6.946456 8.261454 6.692278 5.504191 30 C 7.531142 7.905133 9.390060 7.716537 6.299791 31 C 8.911607 9.227531 10.690912 9.029895 7.717182 32 H 1.093884 2.827326 2.628895 2.152375 2.111177 33 H 2.842754 1.091791 3.461503 4.175633 2.618885 34 H 2.742998 1.089170 2.866606 4.223852 3.054082 35 H 2.164646 4.179445 3.549303 1.090393 2.748823 36 H 2.171201 4.246904 2.712314 1.092620 3.446458 37 H 2.164334 4.705797 4.022623 1.092554 2.726854 38 H 3.222409 2.419339 2.720796 3.771890 3.750702 39 H 3.737902 3.885620 2.128409 3.606908 4.927993 40 H 5.167167 5.066203 3.424111 5.667727 6.473084 41 H 5.614679 5.714470 3.422377 5.379441 7.016614 42 H 4.981803 2.865563 3.745377 6.269512 5.555490 43 H 4.951032 5.405481 7.173819 5.815561 3.496366 44 H 6.468586 4.456013 4.879425 7.253681 7.021188 45 H 6.341022 6.897353 8.601456 6.865038 4.848797 46 H 4.564511 5.031199 6.130395 4.701233 3.713343 47 H 8.288517 8.712978 10.405919 8.628121 6.867542 48 H 7.040396 7.345924 8.495958 7.042680 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623591 6.791224 0.000000 19 C 1.383666 2.782515 7.985281 0.000000 20 C 2.755071 1.390403 8.129543 2.423753 0.000000 21 C 3.491750 4.159137 6.818424 4.215568 4.791912 22 C 6.646806 7.273681 1.367406 8.001201 8.542292 23 C 2.365359 2.384783 8.629905 1.386162 1.385113 24 C 7.890916 7.762426 1.475678 9.245007 9.135352 25 C 4.666020 4.190066 7.299450 5.280008 4.851756 26 C 9.115347 9.127088 2.510762 10.481141 10.494470 27 C 8.058936 7.517301 2.482092 9.366383 8.896010 28 C 10.301881 10.113291 3.780893 11.660630 11.493857 29 C 9.375989 8.681273 3.761776 10.665396 10.048611 30 C 10.420917 9.916483 4.270238 11.746657 11.294449 31 C 11.767713 11.135081 5.705980 13.078519 12.502720 32 H 2.754511 3.835474 4.311138 3.979370 4.804521 33 H 4.136648 4.474078 3.596610 5.461208 5.726631 34 H 2.925433 4.168187 4.666863 4.207797 5.167338 35 H 4.583815 3.832160 4.100559 5.607200 4.993630 36 H 3.406237 2.990215 5.353786 4.191212 3.845321 37 H 4.579323 4.618824 4.323574 5.545392 5.575152 38 H 3.999821 2.888775 4.900295 5.050712 4.202141 39 H 3.348938 1.083057 6.579380 3.865514 2.147202 40 H 2.151803 3.864851 8.640569 1.082387 3.408843 41 H 3.838072 2.163535 8.897318 3.398482 1.083084 42 H 3.389164 4.640295 7.065914 4.039982 5.153832 43 H 7.562947 8.310611 2.211318 8.906869 9.566117 44 H 5.551175 4.730342 8.029469 6.047675 5.283411 45 H 9.256005 9.530178 2.741044 10.622084 10.870129 46 H 7.278562 6.543901 2.668203 8.543988 7.914392 47 H 11.243199 11.149533 4.656573 12.609546 12.527821 48 H 9.700012 8.750809 4.629251 10.935661 10.086037 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793943 8.835905 0.000000 24 C 7.817027 2.539588 9.776606 0.000000 25 C 2.088616 7.704312 5.338481 7.997330 0.000000 26 C 8.938981 3.035941 11.084366 1.399933 9.195465 27 C 7.884293 3.763271 9.710474 1.399827 7.702760 28 C 9.965335 4.416116 12.180641 2.421252 10.009228 29 C 9.027883 4.946907 10.939479 2.420815 8.652384 30 C 10.007001 5.211785 12.117214 2.794780 9.764403 31 C 11.236800 6.623737 13.388191 4.230547 10.841770 32 H 4.831088 4.224016 4.836639 5.693119 5.969593 33 H 3.243402 3.829511 6.113363 4.585553 3.882361 34 H 2.647156 4.489170 5.156197 5.921530 4.135069 35 H 6.336592 4.874084 5.750324 4.904310 6.507992 36 H 6.022271 5.793397 4.349325 6.405499 6.493236 37 H 6.910327 4.662597 5.961422 5.391940 7.551034 38 H 3.710296 5.646812 5.099106 5.568630 3.194236 39 H 4.615896 7.252668 3.371002 7.380091 4.214301 40 H 4.697738 8.506265 2.160709 9.964719 6.002114 41 H 5.603722 9.413092 2.143075 9.806582 5.336409 42 H 1.080393 6.910510 4.872220 8.184714 3.148067 43 H 7.604663 1.079786 9.805190 2.944074 8.506714 44 H 3.132450 8.545023 5.901581 8.591566 1.080254 45 H 9.156189 2.749304 11.340009 2.161333 9.637439 46 H 7.197635 4.021167 8.793287 2.144979 6.899015 47 H 10.865018 5.081480 13.177747 3.404590 10.970325 48 H 9.296415 5.885196 11.079626 3.404221 8.682638 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722354 2.454244 2.455531 1.435769 32 H 6.807074 6.140806 8.074821 7.519128 8.387942 33 H 5.726493 4.789517 6.796228 6.025004 6.925633 34 H 6.986993 6.324510 8.191606 7.632505 8.477399 35 H 6.201695 4.737553 7.149400 5.917439 7.029273 36 H 7.666857 6.402985 8.731525 7.639933 8.721939 37 H 6.497211 5.641535 7.608477 6.888020 7.781195 38 H 6.926357 5.151290 7.762809 6.223345 7.459309 39 H 8.772857 6.957392 9.651398 8.028805 9.322646 40 H 11.143028 10.193597 12.371250 11.519810 12.545816 41 H 11.188273 9.440380 12.115168 10.514590 11.810762 42 H 9.238861 8.418546 10.348210 9.620553 10.522985 43 H 2.934097 4.300161 4.263567 5.301774 5.288123 44 H 9.792668 8.146979 10.498756 8.976923 10.127231 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238689 3.322202 0.000000 34 H 9.840999 2.599016 1.779351 0.000000 35 H 8.278151 3.058740 4.261118 4.720130 0.000000 36 H 10.008273 2.496806 4.737953 4.537814 1.776506 37 H 9.099711 2.478572 4.893222 4.857082 1.774729 38 H 8.624278 4.034606 2.557305 3.475649 3.466690 39 H 10.472422 4.285692 4.507775 4.622799 3.501443 40 H 13.904328 4.514577 6.141127 4.681955 6.487691 41 H 12.955624 5.777844 6.575304 6.168834 5.545151 42 H 11.801530 4.751542 3.639200 2.544052 6.733994 43 H 6.629020 5.160646 4.661195 5.263394 5.932402 44 H 11.108835 6.907176 4.771608 5.186596 7.116747 45 H 4.584772 6.835423 5.986994 7.042444 6.638837 46 H 4.601056 5.573718 4.243873 5.789879 3.927063 47 H 2.673484 8.952192 7.713050 9.051015 8.152397 48 H 2.675298 8.048724 6.475237 8.136731 6.159155 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969466 4.807585 0.000000 39 H 3.114160 4.662164 2.413484 0.000000 40 H 5.007811 6.207923 6.026111 4.947820 0.000000 41 H 4.500176 6.268611 4.752600 2.497632 4.296163 42 H 6.248690 7.041152 4.525521 5.267203 4.289702 43 H 6.833327 5.630702 6.634511 8.310789 9.344204 44 H 7.180140 8.307867 3.719403 4.592657 6.800040 45 H 7.953059 6.665702 7.481928 9.286295 11.196334 46 H 5.601868 5.076285 4.192822 5.928570 9.423356 47 H 9.703376 8.498831 8.809617 10.713103 13.283108 48 H 7.904884 7.330869 6.277386 7.993161 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055591 0.000000 43 H 10.456068 7.579678 0.000000 44 H 5.570363 4.163439 9.350224 0.000000 45 H 11.633127 9.333753 2.299875 10.316078 0.000000 46 H 8.415262 7.800374 4.763201 7.314302 4.292755 47 H 13.169163 11.201615 4.722877 11.469459 2.457480 48 H 10.449395 9.982954 6.317878 8.883989 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832994 0.0629032 0.0598304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6404017911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5982308597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 -0.000000030 -0.000001714 -0.000001283 2 9 0.000000083 -0.000001287 -0.000000648 3 9 -0.000000184 0.000000951 -0.000000223 4 8 -0.000000052 0.000000633 0.000000077 5 7 0.000000203 -0.000000487 0.000001920 6 7 0.000000245 -0.000000193 -0.000000670 7 7 -0.000000147 0.000000148 0.000002170 8 7 -0.000000056 -0.000000171 0.000002620 9 7 -0.000000160 0.000001261 0.000000388 10 6 -0.000000076 0.000000138 0.000000340 11 6 -0.000000058 -0.000000045 -0.000001020 12 6 0.000000041 -0.000000636 0.000000613 13 6 -0.000000012 0.000000229 -0.000000362 14 6 0.000000001 0.000000533 -0.000001786 15 6 0.000000146 -0.000000804 -0.000000778 16 6 0.000000035 -0.000000428 0.000000073 17 6 0.000000016 0.000001194 0.000000099 18 6 -0.000000156 -0.000000626 -0.000000955 19 6 0.000000108 -0.000000251 -0.000000352 20 6 -0.000000257 0.000001518 0.000000036 21 6 0.000000255 -0.000001299 0.000001626 22 6 0.000000267 -0.000001828 -0.000001002 23 6 0.000000120 0.000000786 -0.000000247 24 6 -0.000000004 -0.000000322 -0.000000570 25 6 -0.000000187 0.000000293 0.000002974 26 6 0.000000100 -0.000000874 -0.000000777 27 6 -0.000000092 0.000000537 -0.000000145 28 6 -0.000000111 -0.000000574 -0.000000252 29 6 -0.000000155 0.000000889 0.000000137 30 6 -0.000000057 0.000000557 -0.000000192 31 6 0.000000154 0.000000747 0.000000069 32 1 0.000000048 -0.000000753 -0.000001248 33 1 0.000000064 -0.000000870 0.000000840 34 1 0.000000113 -0.000001333 0.000000426 35 1 -0.000000055 0.000001187 -0.000001456 36 1 -0.000000057 0.000000928 -0.000001744 37 1 -0.000000031 0.000000393 -0.000002386 38 1 -0.000000110 0.000000998 0.000000954 39 1 -0.000000069 0.000001868 0.000000260 40 1 0.000000051 -0.000000767 -0.000000501 41 1 -0.000000168 0.000002222 0.000000123 42 1 0.000000040 -0.000001514 0.000001784 43 1 0.000000170 -0.000002280 -0.000001003 44 1 -0.000000065 0.000000838 0.000003310 45 1 0.000000122 -0.000001532 -0.000000990 46 1 -0.000000021 0.000000906 -0.000000015 47 1 0.000000112 -0.000000830 -0.000000579 48 1 -0.000000118 0.000001662 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000000923 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 0.000000073 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -3.09D-11 DEPred=-5.12D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.04045420D-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= 2.96486192D-03 Quartic linear search produced a step of -0.29875. Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 -0.00000 -0.00000 2.53541 R10 2.44894 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 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0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 -0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 -0.00000 0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R45 2.61919 -0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -0.00000 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3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 -0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 -0.00000 0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.756552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716862 2.594898 2 9 0 -3.549021 -0.961856 1.776663 3 9 0 -6.994103 -0.947368 -1.385883 4 8 0 -0.814745 0.224934 -1.275971 5 7 0 -2.101907 2.015408 0.698691 6 7 0 1.550927 -1.060915 0.252294 7 7 0 -1.836212 2.723542 -0.423180 8 7 0 -3.642107 3.569129 0.631612 9 7 0 8.616248 1.014748 -1.665552 10 6 0 -1.510493 -0.227553 -0.142383 11 6 0 -0.881038 -1.589880 0.279224 12 6 0 -1.350829 0.812442 0.994248 13 6 0 -2.997669 -0.432029 -0.467446 14 6 0 -0.814500 -2.562923 -0.902282 15 6 0 0.484313 -1.420829 0.894337 16 6 0 -3.942821 -0.785167 0.493551 17 6 0 -3.470364 -0.263548 -1.768792 18 6 0 2.651576 -0.990970 1.079625 19 6 0 -5.287141 -0.963896 0.218976 20 6 0 -4.810627 -0.433430 -2.097512 21 6 0 -3.185552 2.525986 1.302953 22 6 0 2.407051 -1.309675 2.386695 23 6 0 -5.697936 -0.780535 -1.092157 24 6 0 3.945298 -0.575426 0.504095 25 6 0 -2.786475 3.642796 -0.416287 26 6 0 5.143793 -0.717376 1.213512 27 6 0 3.978003 -0.023367 -0.781858 28 6 0 6.346651 -0.308209 0.660808 29 6 0 5.176105 0.387216 -1.344899 30 6 0 6.366443 0.247974 -0.623230 31 6 0 7.610792 0.671970 -1.200512 32 1 0 -1.537711 -2.008198 1.047581 33 1 0 -0.294333 1.072325 1.085258 34 1 0 -1.710215 0.424358 1.946364 35 1 0 -0.148933 -2.172580 -1.672744 36 1 0 -1.807669 -2.710417 -1.333186 37 1 0 -0.435142 -3.531218 -0.567371 38 1 0 -0.997096 1.175217 -1.371438 39 1 0 -2.754317 0.001168 -2.537046 40 1 0 -5.985204 -1.234250 1.000756 41 1 0 -5.166132 -0.300287 -3.111889 42 1 0 -3.593496 2.113621 2.214428 43 1 0 3.090660 -1.315286 3.222509 44 1 0 -2.856928 4.391239 -1.192057 45 1 0 5.146237 -1.162946 2.202308 46 1 0 3.049895 0.079738 -1.331648 47 1 0 7.271350 -0.422581 1.214908 48 1 0 5.194715 0.816582 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443036 0.000000 3 F 8.743276 4.676590 0.000000 4 O 4.605400 4.266534 6.290535 0.000000 5 N 5.066726 3.481416 6.087451 2.960046 0.000000 6 N 2.560455 5.323814 8.701383 3.096031 4.796481 7 N 5.960383 4.621167 6.403610 2.830846 1.353013 8 N 7.148892 4.674358 5.975358 4.776661 2.188781 9 N 9.351761 12.796468 15.735666 9.472023 11.021335 10 C 3.851077 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123279 6.368278 2.390936 3.829435 12 C 3.658202 2.931272 6.372480 2.405504 1.448654 13 C 5.009063 2.370808 4.132866 2.418774 2.855207 14 C 3.924388 4.149430 6.405574 2.812790 5.018131 15 C 1.746808 4.154147 7.832641 3.017669 4.305175 16 C 5.227571 1.353762 3.587325 3.733145 3.357717 17 C 6.243754 3.614426 3.609843 2.744776 3.626953 18 C 2.535818 6.239721 9.955891 4.363787 5.637289 19 C 6.533478 2.333978 2.342982 4.863179 4.387720 20 C 7.389968 4.108542 2.353320 4.132244 4.599209 21 C 5.931041 3.538580 5.813698 4.191231 1.341681 22 C 1.716823 5.997326 10.136336 5.113719 5.851174 23 C 7.488399 3.588989 1.339461 4.989019 4.894472 24 C 3.983694 7.611411 11.107693 5.144631 6.581715 25 C 7.093364 5.156872 6.301893 4.038385 2.088110 26 C 4.710919 8.714467 12.415244 6.526075 7.761013 27 C 4.967476 8.005178 11.027499 4.824545 6.581332 28 C 6.084588 9.979816 13.511965 7.437806 8.762350 29 C 6.286457 9.364399 12.243233 5.993444 7.732835 30 C 6.762838 10.273247 13.435575 7.210830 8.751243 31 C 8.194578 11.665093 14.695563 8.437726 9.987408 32 H 2.779035 2.381546 6.067892 3.302795 4.077921 33 H 3.339750 3.899863 7.421093 2.562090 2.075130 34 H 3.327041 2.309025 6.395700 3.350386 2.059502 35 H 4.385498 4.992480 6.959870 2.519684 5.193944 36 H 4.792727 3.970004 5.478158 3.099267 5.152525 37 H 3.834287 4.668229 7.096915 3.841210 5.928413 38 H 5.211160 4.581478 6.361578 0.972319 2.492381 39 H 6.448608 4.490774 4.494517 2.324288 3.866884 40 H 6.940290 2.571228 2.606957 5.834924 5.072623 41 H 8.342749 5.191402 2.596015 4.751948 5.410400 42 H 5.805424 3.106795 5.822029 4.844737 2.128836 43 H 2.454235 6.804465 11.093921 6.153112 6.665278 44 H 8.042149 6.160188 6.756813 4.640652 3.128827 45 H 4.446119 8.707992 12.661336 7.039740 8.055953 46 H 4.891283 7.368325 10.096524 3.867768 5.866018 47 H 6.788082 10.848355 14.510088 8.485793 9.698877 48 H 7.106960 9.826713 12.352713 6.131577 7.994542 6 7 8 9 10 6 N 0.000000 7 N 5.123582 0.000000 8 N 6.967696 2.255850 0.000000 9 N 7.609551 10.663836 12.730636 0.000000 10 C 3.197273 2.982265 4.422402 10.315728 0.000000 11 C 2.488973 4.473403 5.862000 10.038161 1.558814 12 C 3.532726 2.428374 3.602885 10.317854 1.548875 13 C 4.647930 3.362821 4.199106 11.764850 1.535959 14 C 3.030564 5.405566 6.924612 10.115400 2.552608 15 C 1.295926 4.929148 6.480435 8.866422 2.545181 16 C 5.505953 4.193953 4.366850 12.869796 2.575183 17 C 5.471193 3.661125 4.525577 12.154460 2.547076 18 C 1.378694 6.016333 7.784964 6.865581 4.404421 19 C 6.838838 5.091019 4.839909 14.169358 3.864693 20 C 6.810632 4.649409 4.983376 13.511654 3.841328 21 C 6.033571 2.199837 1.321850 12.262885 3.532251 22 C 2.313115 6.493652 7.967142 7.770314 4.786896 23 C 7.377817 5.257280 5.110517 14.437718 4.329266 24 C 2.456036 6.720780 8.646520 5.390157 5.504962 25 C 6.433114 1.322148 1.354853 11.768152 4.084453 26 C 3.735056 7.952305 9.793098 4.831895 6.808664 27 C 2.834902 6.440439 8.542248 4.834451 5.529395 28 C 4.871593 8.793509 10.714938 3.509022 7.898502 29 C 4.217822 7.448528 9.580816 3.511581 6.821626 30 C 5.066451 8.570415 10.619594 2.595381 7.905913 31 C 6.468037 9.698406 11.763416 1.159612 9.226409 32 H 3.327088 4.964031 5.975624 10.936278 2.141833 33 H 2.941008 2.716486 4.200883 9.325702 2.162367 34 H 3.963706 3.304068 3.917954 10.955836 2.197212 35 H 2.798409 5.327319 7.104895 9.326710 2.824709 36 H 4.063837 5.509704 6.830687 11.074537 2.769646 37 H 3.273946 6.411382 7.882710 10.188203 3.500171 38 H 3.758884 2.000154 4.091345 9.619181 1.934404 39 H 5.238660 3.566884 4.853752 11.448869 2.708103 40 H 7.575190 5.908117 5.357128 15.012314 4.726864 41 H 7.550838 5.240330 5.595429 13.920316 4.710303 42 H 6.355528 3.227542 2.150854 12.858446 3.921040 43 H 3.355244 7.340112 8.712084 7.736558 5.803125 44 H 7.158304 2.101011 2.148986 11.969071 4.924220 45 H 4.091358 8.411454 10.104187 5.634152 7.119310 46 H 2.461069 5.629303 7.798278 5.654204 4.722914 47 H 5.835866 9.773899 11.635184 3.488798 8.888253 48 H 4.850070 7.532952 9.720986 3.493037 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908653 3.081562 0.000000 15 C 1.507025 2.892271 3.867347 2.493819 0.000000 16 C 3.173014 3.085689 1.393390 3.859425 4.490458 17 C 3.557827 3.644801 1.394750 3.618228 4.906223 18 C 3.671335 4.390767 5.883861 4.290999 2.217237 19 C 4.450756 4.387593 2.448620 4.880433 5.828772 20 C 4.735813 4.804309 2.438019 4.683199 6.161372 21 C 4.826920 2.529375 3.452457 6.031744 5.404833 22 C 3.915543 4.534750 6.174738 4.771414 2.436475 23 C 5.073286 5.078189 2.793414 5.202010 6.525054 24 C 4.936922 5.496853 7.012079 5.346374 3.584050 25 C 5.612070 3.472980 4.080615 6.529612 6.168962 26 C 6.158957 6.675968 8.318080 6.586644 4.723079 27 C 5.214416 5.678872 6.994702 5.425119 4.119271 28 C 7.350359 7.785772 9.413002 7.668707 5.971555 29 C 6.575383 6.946460 8.261457 6.692277 5.504191 30 C 7.531143 7.905135 9.390062 7.716537 6.299791 31 C 8.911608 9.227533 10.690914 9.029896 7.717183 32 H 1.093884 2.827327 2.628896 2.152375 2.111176 33 H 2.842754 1.091791 3.461502 4.175633 2.618884 34 H 2.743000 1.089171 2.866604 4.223854 3.054084 35 H 2.164646 4.179445 3.549304 1.090393 2.748824 36 H 2.171201 4.246904 2.712316 1.092620 3.446458 37 H 2.164334 4.705797 4.022624 1.092554 2.726854 38 H 3.222408 2.419340 2.720796 3.771888 3.750701 39 H 3.737911 3.885612 2.128408 3.606924 4.927999 40 H 5.167164 5.066203 3.424111 5.667725 6.473081 41 H 5.614688 5.714461 3.422377 5.379459 7.016622 42 H 4.981803 2.865564 3.745369 6.269510 5.555493 43 H 4.951032 5.405479 7.173818 5.815563 3.496365 44 H 6.468585 4.456013 4.879424 7.253678 7.021187 45 H 6.341022 6.897350 8.601455 6.865041 4.848796 46 H 4.564511 5.031205 6.130399 4.701229 3.713343 47 H 8.288517 8.712976 10.405919 8.628123 6.867542 48 H 7.040397 7.345930 8.495962 7.042677 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791228 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129547 2.423753 0.000000 21 C 3.491751 4.159115 6.818425 4.215561 4.791886 22 C 6.646802 7.273683 1.367406 8.001198 8.542295 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890914 7.762430 1.475678 9.245006 9.135357 25 C 4.666027 4.190048 7.299448 5.280010 4.851735 26 C 9.115344 9.127092 2.510762 10.481138 10.494475 27 C 8.058937 7.517306 2.482092 9.366384 8.896017 28 C 10.301879 10.113295 3.780892 11.660629 11.493862 29 C 9.375991 8.681279 3.761776 10.665399 10.048617 30 C 10.420917 9.916488 4.270238 11.746658 11.294455 31 C 11.767714 11.135087 5.705981 13.078520 12.502727 32 H 2.754507 3.835480 4.311138 3.979369 4.804528 33 H 4.136649 4.474074 3.596609 5.461206 5.726626 34 H 2.925431 4.168181 4.666864 4.207793 5.167330 35 H 4.583812 3.832170 4.100559 5.607201 4.993642 36 H 3.406234 2.990229 5.353786 4.191213 3.845338 37 H 4.579319 4.618836 4.323574 5.545393 5.575168 38 H 3.999824 2.888770 4.900294 5.050714 4.202136 39 H 3.348938 1.083057 6.579386 3.865515 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897325 3.398483 1.083084 42 H 3.389161 4.640274 7.065917 4.039972 5.153805 43 H 7.562942 8.310612 2.211318 8.906864 9.566119 44 H 5.551182 4.730325 8.029466 6.047679 5.283391 45 H 9.256000 9.530181 2.741044 10.622081 10.870133 46 H 7.278564 6.543907 2.668203 8.543991 7.914399 47 H 11.243196 11.149537 4.656573 12.609544 12.527825 48 H 9.700015 8.750815 4.629251 10.935665 10.086044 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793924 8.835905 0.000000 24 C 7.817029 2.539588 9.776608 0.000000 25 C 2.088616 7.704310 5.338470 7.997329 0.000000 26 C 8.938981 3.035940 11.084367 1.399933 9.195461 27 C 7.884298 3.763271 9.710478 1.399827 7.702763 28 C 9.965336 4.416115 12.180643 2.421252 10.009225 29 C 9.027888 4.946907 10.939483 2.420815 8.652387 30 C 10.007004 5.211785 12.117218 2.794780 9.764403 31 C 11.236804 6.623737 13.388195 4.230547 10.841770 32 H 4.831089 4.224016 4.836642 5.693119 5.969594 33 H 3.243404 3.829509 6.113359 4.585553 3.882362 34 H 2.647156 4.489170 5.156190 5.921532 4.135070 35 H 6.336588 4.874085 5.750331 4.904310 6.507988 36 H 6.022267 5.793398 4.349335 6.405499 6.493234 37 H 6.910325 4.662599 5.961431 5.391939 7.551032 38 H 3.710294 5.646810 5.099104 5.568629 3.194235 39 H 4.615870 7.252672 3.371002 7.380097 4.214274 40 H 4.697738 8.506260 2.160709 9.964717 6.002121 41 H 5.603690 9.413097 2.143075 9.806589 5.336379 42 H 1.080393 6.910513 4.872198 8.184719 3.148067 43 H 7.604663 1.079786 9.805188 2.944074 8.506711 44 H 3.132450 8.545019 5.901572 8.591563 1.080254 45 H 9.156187 2.749303 11.340010 2.161333 9.637433 46 H 7.197642 4.021167 8.793292 2.144979 6.899021 47 H 10.865017 5.081478 13.177748 3.404590 10.970320 48 H 9.296422 5.885196 11.079631 3.404221 8.682644 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140806 8.074820 7.519128 8.387942 33 H 5.726490 4.789521 6.796227 6.025008 6.925635 34 H 6.986992 6.324514 8.191606 7.632509 8.477402 35 H 6.201697 4.737551 7.149403 5.917438 7.029274 36 H 7.666858 6.402983 8.731526 7.639932 8.721939 37 H 6.497213 5.641531 7.608478 6.888017 7.781194 38 H 6.926355 5.151293 7.762809 6.223348 7.459310 39 H 8.772863 6.957399 9.651404 8.028813 9.322653 40 H 11.143024 10.193597 12.371247 11.519811 12.545816 41 H 11.188280 9.440388 12.115175 10.514598 11.810770 42 H 9.238863 8.418553 10.348214 9.620560 10.522991 43 H 2.934096 4.300162 4.263566 5.301774 5.288123 44 H 9.792663 8.146980 10.498752 8.976925 10.127230 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238691 3.322203 0.000000 34 H 9.841002 2.599019 1.779351 0.000000 35 H 8.278152 3.058740 4.261117 4.720131 0.000000 36 H 10.008274 2.496806 4.737953 4.537815 1.776506 37 H 9.099710 2.478572 4.893222 4.857084 1.774729 38 H 8.624280 4.034606 2.557307 3.475650 3.466686 39 H 10.472429 4.285700 4.507769 4.622792 3.501460 40 H 13.904329 4.514574 6.141127 4.681953 6.487689 41 H 12.955633 5.777853 6.575297 6.168825 5.545169 42 H 11.801536 4.751544 3.639203 2.544054 6.733991 43 H 6.629020 5.160645 4.661191 5.263393 5.932404 44 H 11.108834 6.907178 4.771609 5.186596 7.116742 45 H 4.584772 6.835422 5.986988 7.042441 6.638841 46 H 4.601056 5.573718 4.243881 5.789886 3.927058 47 H 2.673484 8.952191 7.713047 9.051013 8.152400 48 H 2.675298 8.048724 6.475243 8.136737 6.159152 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969464 4.807583 0.000000 39 H 3.114179 4.662182 2.413474 0.000000 40 H 5.007809 6.207920 6.026114 4.947820 0.000000 41 H 4.500198 6.268632 4.752593 2.497633 4.296163 42 H 6.248686 7.041151 4.525520 5.267179 4.289697 43 H 6.833328 5.630704 6.634508 8.310792 9.344199 44 H 7.180138 8.307864 3.719402 4.592630 6.800049 45 H 7.953062 6.665705 7.481925 9.286300 11.196328 46 H 5.601866 5.076279 4.192827 5.928578 9.423358 47 H 9.703379 8.498833 8.809616 10.713109 13.283105 48 H 7.904882 7.330864 6.277390 7.993169 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055559 0.000000 43 H 10.456071 7.579681 0.000000 44 H 5.570332 4.163439 9.350220 0.000000 45 H 11.633134 9.333754 2.299873 10.316071 0.000000 46 H 8.415270 7.800383 4.763202 7.314307 4.292755 47 H 13.169171 11.201617 4.722876 11.469452 2.457479 48 H 10.449404 9.982963 6.317879 8.883993 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833000 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407312188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985602714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3166 638. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1510 416. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000146 -0.000001872 -0.000001188 2 9 0.000000112 -0.000001256 -0.000000427 3 9 -0.000000027 0.000000919 -0.000000234 4 8 -0.000000034 0.000000948 0.000000267 5 7 0.000000044 -0.000000509 0.000001596 6 7 0.000000080 -0.000000211 -0.000000791 7 7 0.000000077 0.000000274 0.000002026 8 7 0.000000025 -0.000000437 0.000002844 9 7 -0.000000117 0.000001163 0.000000366 10 6 -0.000000045 0.000000105 -0.000000025 11 6 -0.000000006 -0.000000200 -0.000000979 12 6 0.000000036 -0.000000704 0.000000613 13 6 -0.000000034 0.000000269 -0.000000075 14 6 -0.000000029 0.000000593 -0.000001733 15 6 -0.000000001 -0.000000600 -0.000000902 16 6 -0.000000003 -0.000000394 -0.000000290 17 6 -0.000000135 0.000001287 0.000000048 18 6 0.000000036 -0.000000739 -0.000000748 19 6 0.000000050 -0.000000163 -0.000000309 20 6 -0.000000082 0.000001422 0.000000018 21 6 0.000000026 -0.000000929 0.000002010 22 6 0.000000152 -0.000001719 -0.000000989 23 6 -0.000000106 0.000000772 -0.000000217 24 6 0.000000026 -0.000000361 -0.000000529 25 6 -0.000000087 0.000000177 0.000002803 26 6 0.000000044 -0.000000863 -0.000000697 27 6 -0.000000040 0.000000532 -0.000000156 28 6 0.000000024 -0.000000556 -0.000000337 29 6 -0.000000193 0.000000976 0.000000044 30 6 -0.000000100 0.000000437 -0.000000063 31 6 0.000000128 0.000000923 0.000000061 32 1 0.000000059 -0.000000770 -0.000001269 33 1 0.000000056 -0.000000795 0.000000833 34 1 0.000000096 -0.000001398 0.000000470 35 1 -0.000000065 0.000001160 -0.000001444 36 1 -0.000000042 0.000000934 -0.000001753 37 1 -0.000000036 0.000000384 -0.000002392 38 1 -0.000000050 0.000000927 0.000000999 39 1 -0.000000144 0.000001715 0.000000212 40 1 0.000000039 -0.000000727 -0.000000500 41 1 -0.000000158 0.000002132 0.000000110 42 1 0.000000125 -0.000001564 0.000001747 43 1 0.000000162 -0.000002290 -0.000001027 44 1 -0.000000059 0.000000814 0.000003310 45 1 0.000000124 -0.000001574 -0.000001032 46 1 -0.000000060 0.000000956 -0.000000018 47 1 0.000000095 -0.000000873 -0.000000612 48 1 -0.000000108 0.000001685 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000000916 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 0.000000047 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= 3.18D-12 DEPred=-1.76D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.74901138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 -0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A14 1.92251 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A22 1.89763 0.00000 0.00000 -0.00000 -0.00000 1.89763 A23 1.87880 -0.00000 0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 0.00000 -0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 -0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 -0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 -0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 0.00000 0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 A46 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A47 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21338 -0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 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0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 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 0.000008 0.000004 NO Predicted change in Energy=-5.518340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716868 2.594896 2 9 0 -3.549024 -0.961837 1.776666 3 9 0 -6.994101 -0.947382 -1.385885 4 8 0 -0.814746 0.224935 -1.275973 5 7 0 -2.101905 2.015411 0.698690 6 7 0 1.550925 -1.060913 0.252294 7 7 0 -1.836211 2.723544 -0.423182 8 7 0 -3.642101 3.569135 0.631617 9 7 0 8.616246 1.014751 -1.665550 10 6 0 -1.510493 -0.227551 -0.142384 11 6 0 -0.881040 -1.589878 0.279223 12 6 0 -1.350827 0.812445 0.994246 13 6 0 -2.997670 -0.432027 -0.467446 14 6 0 -0.814502 -2.562922 -0.902282 15 6 0 0.484311 -1.420828 0.894337 16 6 0 -3.942823 -0.785158 0.493553 17 6 0 -3.470363 -0.263559 -1.768795 18 6 0 2.651575 -0.990971 1.079625 19 6 0 -5.287142 -0.963891 0.218977 20 6 0 -4.810625 -0.433447 -2.097516 21 6 0 -3.185546 2.525991 1.302957 22 6 0 2.407051 -1.309681 2.386694 23 6 0 -5.697935 -0.780543 -1.092159 24 6 0 3.945296 -0.575426 0.504096 25 6 0 -2.786472 3.642801 -0.416286 26 6 0 5.143793 -0.717384 1.213509 27 6 0 3.977999 -0.023357 -0.781854 28 6 0 6.346651 -0.308217 0.660805 29 6 0 5.176101 0.387228 -1.344894 30 6 0 6.366441 0.247977 -0.623229 31 6 0 7.610790 0.671974 -1.200511 32 1 0 -1.537714 -2.008195 1.047581 33 1 0 -0.294330 1.072326 1.085253 34 1 0 -1.710211 0.424362 1.946363 35 1 0 -0.148933 -2.172581 -1.672742 36 1 0 -1.807671 -2.710414 -1.333187 37 1 0 -0.435147 -3.531218 -0.567370 38 1 0 -0.997097 1.175218 -1.371439 39 1 0 -2.754315 0.001150 -2.537050 40 1 0 -5.985205 -1.234239 1.000758 41 1 0 -5.166128 -0.300316 -3.111895 42 1 0 -3.593487 2.113627 2.214433 43 1 0 3.090660 -1.315296 3.222507 44 1 0 -2.856926 4.391244 -1.192055 45 1 0 5.146237 -1.162963 2.202301 46 1 0 3.049891 0.079754 -1.331640 47 1 0 7.271350 -0.422595 1.214901 48 1 0 5.194710 0.816601 -2.340187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443042 0.000000 3 F 8.743274 4.676590 0.000000 4 O 4.605403 4.266534 6.290536 0.000000 5 N 5.066731 3.481406 6.087461 2.960046 0.000000 6 N 2.560455 5.323816 8.701379 3.096031 4.796478 7 N 5.960390 4.621157 6.403619 2.830846 1.353013 8 N 7.148895 4.674346 5.975379 4.776662 2.188781 9 N 9.351761 12.796467 15.735664 9.472021 11.021330 10 C 3.851081 2.894397 5.668722 1.404932 2.467397 11 C 2.836571 3.123286 6.368274 2.390937 3.829435 12 C 3.658207 2.931267 6.372485 2.405503 1.448654 13 C 5.009065 2.370808 4.132866 2.418775 2.855209 14 C 3.924386 4.149439 6.405567 2.812791 5.018132 15 C 1.746808 4.154151 7.832638 3.017670 4.305175 16 C 5.227574 1.353762 3.587325 3.733146 3.357715 17 C 6.243753 3.614425 3.609843 2.744778 3.626964 18 C 2.535818 6.239724 9.955888 4.363788 5.637288 19 C 6.533479 2.333978 2.342982 4.863179 4.387722 20 C 7.389966 4.108542 2.353320 4.132246 4.599221 21 C 5.931044 3.538568 5.813716 4.191232 1.341681 22 C 1.716823 5.997330 10.136334 5.113721 5.851177 23 C 7.488398 3.588989 1.339461 4.989020 4.894480 24 C 3.983694 7.611412 11.107691 5.144630 6.581712 25 C 7.093370 5.156860 6.301908 4.038387 2.088110 26 C 4.710919 8.714469 12.415241 6.526076 7.761014 27 C 4.967476 8.005177 11.027496 4.824542 6.581323 28 C 6.084588 9.979817 13.511963 7.437806 8.762349 29 C 6.286457 9.364397 12.243231 5.993441 7.732825 30 C 6.762838 10.273247 13.435573 7.210828 8.751238 31 C 8.194578 11.665092 14.695561 8.437724 9.987403 32 H 2.779035 2.381555 6.067886 3.302795 4.077921 33 H 3.339757 3.899860 7.421097 2.562087 2.075130 34 H 3.327044 2.309021 6.395706 3.350385 2.059502 35 H 4.385495 4.992488 6.959865 2.519686 5.193945 36 H 4.792726 3.970015 5.478149 3.099267 5.152526 37 H 3.834283 4.668239 7.096905 3.841211 5.928413 38 H 5.211164 4.581474 6.361580 0.972319 2.492380 39 H 6.448606 4.490774 4.494517 2.324290 3.866898 40 H 6.940292 2.571228 2.606957 5.834925 5.072622 41 H 8.342745 5.191402 2.596015 4.751950 5.410417 42 H 5.805425 3.106782 5.822048 4.844738 2.128836 43 H 2.454235 6.804469 11.093920 6.153115 6.665282 44 H 8.042155 6.160177 6.756828 4.640654 3.128827 45 H 4.446120 8.707996 12.661334 7.039742 8.055958 46 H 4.891283 7.368321 10.096521 3.867763 5.866004 47 H 6.788083 10.848358 14.510086 8.485794 9.698879 48 H 7.106960 9.826709 12.352710 6.131572 7.994529 6 7 8 9 10 6 N 0.000000 7 N 5.123581 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663832 12.730630 0.000000 10 C 3.197272 2.982265 4.422403 10.315726 0.000000 11 C 2.488972 4.473404 5.862001 10.038161 1.558814 12 C 3.532723 2.428375 3.602884 10.317848 1.548875 13 C 4.647929 3.362823 4.199110 11.764849 1.535959 14 C 3.030565 5.405567 6.924614 10.115401 2.552608 15 C 1.295926 4.929149 6.480435 8.866422 2.545181 16 C 5.505953 4.193949 4.366848 12.869795 2.575183 17 C 5.471189 3.661136 4.525596 12.154458 2.547077 18 C 1.378694 6.016334 7.784962 6.865582 4.404422 19 C 6.838837 5.091019 4.839913 14.169357 3.864693 20 C 6.810628 4.649422 4.983400 13.511652 3.841328 21 C 6.033567 2.199838 1.321850 12.262878 3.532252 22 C 2.313115 6.493657 7.967144 7.770314 4.786898 23 C 7.377814 5.257288 5.110534 14.437716 4.329266 24 C 2.456036 6.720779 8.646516 5.390158 5.504961 25 C 6.433113 1.322148 1.354853 11.768148 4.084454 26 C 3.735056 7.952308 9.793098 4.831895 6.808664 27 C 2.834902 6.440431 8.542238 4.834452 5.529391 28 C 4.871592 8.793511 10.714936 3.509022 7.898502 29 C 4.217822 7.448520 9.580805 3.511581 6.821623 30 C 5.066451 8.570412 10.619587 2.595381 7.905911 31 C 6.468037 9.698402 11.763409 1.159612 9.226407 32 H 3.327088 4.964031 5.975624 10.936278 2.141833 33 H 2.941003 2.716486 4.200882 9.325696 2.162366 34 H 3.963701 3.304068 3.917953 10.955830 2.197212 35 H 2.798409 5.327321 7.104899 9.326709 2.824710 36 H 4.063837 5.509704 6.830690 11.074537 2.769646 37 H 3.273949 6.411383 7.882711 10.188206 3.500172 38 H 3.758885 2.000155 4.091347 9.619180 1.934403 39 H 5.238655 3.566901 4.853775 11.448867 2.708103 40 H 7.575190 5.908114 5.357127 15.012313 4.726864 41 H 7.550833 5.240348 5.595461 13.920314 4.710303 42 H 6.355523 3.227543 2.150854 12.858436 3.921041 43 H 3.355244 7.340119 8.712086 7.736558 5.803128 44 H 7.158304 2.101011 2.148986 11.969068 4.924221 45 H 4.091358 8.411461 10.104191 5.634152 7.119312 46 H 2.461070 5.629291 7.798263 5.654204 4.722909 47 H 5.835865 9.773903 11.635185 3.488798 8.888253 48 H 4.850070 7.532940 9.720971 3.493037 7.133046 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525521 2.529298 0.000000 14 C 1.532056 3.908652 3.081561 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173016 3.085688 1.393390 3.859429 4.490459 17 C 3.557822 3.644807 1.394750 3.618219 4.906219 18 C 3.671335 4.390765 5.883861 4.290999 2.217237 19 C 4.450756 4.387595 2.448620 4.880434 5.828771 20 C 4.735807 4.804315 2.438019 4.683188 6.161368 21 C 4.826920 2.529375 3.452462 6.031746 5.404832 22 C 3.915544 4.534752 6.174739 4.771412 2.436475 23 C 5.073283 5.078193 2.793414 5.202005 6.525052 24 C 4.936922 5.496849 7.012078 5.346374 3.584050 25 C 5.612070 3.472980 4.080618 6.529613 6.168962 26 C 6.158956 6.675967 8.318080 6.586642 4.723079 27 C 5.214416 5.678863 6.994700 5.425123 4.119271 28 C 7.350358 7.785771 9.413002 7.668705 5.971555 29 C 6.575383 6.946451 8.261454 6.692280 5.504191 30 C 7.531142 7.905130 9.390061 7.716538 6.299791 31 C 8.911608 9.227528 10.690913 9.029897 7.717183 32 H 1.093884 2.827327 2.628894 2.152375 2.111177 33 H 2.842753 1.091791 3.461503 4.175632 2.618884 34 H 2.742999 1.089170 2.866606 4.223853 3.054082 35 H 2.164646 4.179444 3.549305 1.090393 2.748823 36 H 2.171201 4.246904 2.712315 1.092620 3.446458 37 H 2.164334 4.705797 4.022623 1.092554 2.726854 38 H 3.222408 2.419339 2.720796 3.771888 3.750703 39 H 3.737904 3.885618 2.128408 3.606911 4.927995 40 H 5.167166 5.066204 3.424111 5.667728 6.473082 41 H 5.614680 5.714469 3.422377 5.379445 7.016616 42 H 4.981803 2.865563 3.745374 6.269512 5.555490 43 H 4.951032 5.405482 7.173819 5.815560 3.496365 44 H 6.468586 4.456013 4.879427 7.253681 7.021188 45 H 6.341021 6.897353 8.601456 6.865037 4.848796 46 H 4.564512 5.031193 6.130395 4.701236 3.713343 47 H 8.288516 8.712976 10.405919 8.628120 6.867542 48 H 7.040397 7.345918 8.495959 7.042682 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623588 6.791226 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129544 2.423753 0.000000 21 C 3.491750 4.159131 6.818422 4.215566 4.791907 22 C 6.646804 7.273682 1.367406 8.001198 8.542293 23 C 2.365359 2.384783 8.629904 1.386162 1.385113 24 C 7.890914 7.762428 1.475678 9.245005 9.135355 25 C 4.666023 4.190064 7.299449 5.280011 4.851754 26 C 9.115345 9.127090 2.510762 10.481139 10.494472 27 C 8.058935 7.517303 2.482092 9.366382 8.896014 28 C 10.301879 10.113294 3.780892 11.660628 11.493860 29 C 9.375988 8.681276 3.761775 10.665396 10.048615 30 C 10.420916 9.916486 4.270238 11.746656 11.294453 31 C 11.767712 11.135085 5.705981 13.078519 12.502725 32 H 2.754509 3.835474 4.311138 3.979368 4.804520 33 H 4.136648 4.474077 3.596607 5.461208 5.726630 34 H 2.925432 4.168186 4.666860 4.207796 5.167336 35 H 4.583817 3.832164 4.100558 5.607203 4.993635 36 H 3.406239 2.990217 5.353786 4.191214 3.845324 37 H 4.579322 4.618826 4.323574 5.545392 5.575155 38 H 3.999822 2.888774 4.900296 5.050713 4.202141 39 H 3.348938 1.083057 6.579383 3.865514 2.147202 40 H 2.151803 3.864851 8.640566 1.082387 3.408843 41 H 3.838072 2.163536 8.897321 3.398482 1.083084 42 H 3.389162 4.640289 7.065912 4.039979 5.153825 43 H 7.562944 8.310612 2.211318 8.906865 9.566118 44 H 5.551179 4.730341 8.029468 6.047680 5.283411 45 H 9.256002 9.530180 2.741044 10.622081 10.870130 46 H 7.278561 6.543904 2.668203 8.543988 7.914396 47 H 11.243197 11.149535 4.656573 12.609544 12.527823 48 H 9.700011 8.750813 4.629251 10.935662 10.086042 21 22 23 24 25 21 C 0.000000 22 C 6.867605 0.000000 23 C 4.793939 8.835904 0.000000 24 C 7.817024 2.539588 9.776606 0.000000 25 C 2.088616 7.704314 5.338482 7.997327 0.000000 26 C 8.938980 3.035941 11.084366 1.399933 9.195464 27 C 7.884287 3.763270 9.710475 1.399827 7.702755 28 C 9.965333 4.416115 12.180641 2.421252 10.009226 29 C 9.027877 4.946907 10.939481 2.420815 8.652378 30 C 10.006997 5.211785 12.117216 2.794780 9.764398 31 C 11.236796 6.623738 13.388193 4.230548 10.841766 32 H 4.831088 4.224016 4.836637 5.693119 5.969594 33 H 3.243403 3.829512 6.113362 4.585549 3.882362 34 H 2.647156 4.489169 5.156196 5.921526 4.135069 35 H 6.336591 4.874082 5.750328 4.904309 6.507992 36 H 6.022270 5.793397 4.349328 6.405499 6.493235 37 H 6.910326 4.662596 5.961423 5.391941 7.551033 38 H 3.710295 5.646815 5.099106 5.568630 3.194236 39 H 4.615889 7.252670 3.371002 7.380094 4.214297 40 H 4.697739 8.506261 2.160709 9.964716 6.002118 41 H 5.603716 9.413094 2.143075 9.806586 5.336406 42 H 1.080393 6.910511 4.872214 8.184712 3.148067 43 H 7.604665 1.079786 9.805188 2.944074 8.506716 44 H 3.132450 8.545024 5.901584 8.591563 1.080254 45 H 9.156190 2.749304 11.340008 2.161333 9.637439 46 H 7.197628 4.021167 8.793289 2.144979 6.899008 47 H 10.865016 5.081479 13.177747 3.404590 10.970324 48 H 9.296407 5.885196 11.079628 3.404221 8.682630 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140806 8.074820 7.519129 8.387942 33 H 5.726490 4.789510 6.796225 6.024997 6.925629 34 H 6.986990 6.324504 8.191602 7.632500 8.477395 35 H 6.201693 4.737554 7.149399 5.917440 7.029273 36 H 7.666856 6.402986 8.731524 7.639934 8.721939 37 H 6.497211 5.641538 7.608477 6.888023 7.781197 38 H 6.926358 5.151289 7.762810 6.223344 7.459309 39 H 8.772861 6.957397 9.651402 8.028810 9.322651 40 H 11.143025 10.193595 12.371247 11.519809 12.545815 41 H 11.188276 9.440384 12.115172 10.514595 11.810767 42 H 9.238860 8.418541 10.348209 9.620548 10.522981 43 H 2.934097 4.300161 4.263567 5.301774 5.288123 44 H 9.792667 8.146973 10.498754 8.976917 10.127227 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238684 3.322203 0.000000 34 H 9.840995 2.599019 1.779351 0.000000 35 H 8.278152 3.058740 4.261115 4.720130 0.000000 36 H 10.008274 2.496807 4.737951 4.537816 1.776506 37 H 9.099714 2.478572 4.893221 4.857083 1.774729 38 H 8.624279 4.034606 2.557305 3.475649 3.466688 39 H 10.472427 4.285693 4.507774 4.622797 3.501449 40 H 13.904327 4.514575 6.141128 4.681955 6.487693 41 H 12.955630 5.777844 6.575303 6.168832 5.545158 42 H 11.801526 4.751544 3.639202 2.544053 6.733993 43 H 6.629020 5.160645 4.661197 5.263394 5.932400 44 H 11.108830 6.907178 4.771608 5.186596 7.116746 45 H 4.584773 6.835422 5.986993 7.042442 6.638834 46 H 4.601056 5.573718 4.243864 5.789873 3.927065 47 H 2.673484 8.952191 7.713048 9.051012 8.152395 48 H 2.675298 8.048725 6.475229 8.136725 6.159157 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807584 0.000000 39 H 3.114161 4.662167 2.413483 0.000000 40 H 5.007813 6.207922 6.026112 4.947820 0.000000 41 H 4.500179 6.268614 4.752600 2.497633 4.296163 42 H 6.248690 7.041152 4.525520 5.267197 4.289700 43 H 6.833327 5.630701 6.634513 8.310792 9.344200 44 H 7.180139 8.307867 3.719403 4.592653 6.800045 45 H 7.953057 6.665700 7.481929 9.286298 11.196330 46 H 5.601870 5.076290 4.192820 5.928575 9.423355 47 H 9.703375 8.498831 8.809619 10.713107 13.283105 48 H 7.904886 7.330873 6.277384 7.993166 11.847294 41 42 43 44 45 41 H 0.000000 42 H 6.055583 0.000000 43 H 10.456069 7.579680 0.000000 44 H 5.570361 4.163439 9.350227 0.000000 45 H 11.633130 9.333754 2.299875 10.316079 0.000000 46 H 8.415267 7.800368 4.763201 7.314295 4.292755 47 H 13.169168 11.201615 4.722877 11.469458 2.457480 48 H 10.449402 9.982948 6.317878 8.883981 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832995 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6404953228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5983243894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 5.55D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000078 -0.000001777 -0.000001206 2 9 0.000000121 -0.000001330 -0.000000506 3 9 -0.000000077 0.000001005 -0.000000209 4 8 -0.000000151 0.000000795 0.000000141 5 7 0.000000122 -0.000000491 0.000001702 6 7 0.000000092 -0.000000166 -0.000000745 7 7 0.000000001 0.000000230 0.000002155 8 7 -0.000000077 -0.000000388 0.000002745 9 7 -0.000000032 0.000001260 0.000000335 10 6 -0.000000001 0.000000112 0.000000130 11 6 -0.000000047 -0.000000188 -0.000000956 12 6 0.000000023 -0.000000664 0.000000711 13 6 0.000000019 0.000000220 -0.000000201 14 6 -0.000000018 0.000000570 -0.000001756 15 6 0.000000070 -0.000000759 -0.000000902 16 6 0.000000020 -0.000000417 -0.000000182 17 6 -0.000000080 0.000001219 0.000000067 18 6 -0.000000005 -0.000000784 -0.000000830 19 6 0.000000098 -0.000000258 -0.000000308 20 6 -0.000000131 0.000001562 0.000000031 21 6 0.000000107 -0.000001065 0.000001875 22 6 0.000000158 -0.000001692 -0.000000964 23 6 -0.000000065 0.000000718 -0.000000268 24 6 -0.000000001 -0.000000360 -0.000000560 25 6 -0.000000070 0.000000267 0.000002825 26 6 0.000000131 -0.000000840 -0.000000687 27 6 -0.000000019 0.000000547 -0.000000226 28 6 0.000000032 -0.000000448 -0.000000453 29 6 -0.000000012 0.000000900 0.000000125 30 6 0.000000020 0.000000504 -0.000000173 31 6 -0.000000272 0.000000692 0.000000251 32 1 0.000000064 -0.000000734 -0.000001277 33 1 0.000000041 -0.000000817 0.000000838 34 1 0.000000103 -0.000001380 0.000000472 35 1 -0.000000070 0.000001172 -0.000001458 36 1 -0.000000040 0.000000926 -0.000001742 37 1 -0.000000032 0.000000397 -0.000002385 38 1 -0.000000060 0.000000967 0.000000916 39 1 -0.000000086 0.000001859 0.000000242 40 1 0.000000047 -0.000000772 -0.000000496 41 1 -0.000000175 0.000002239 0.000000128 42 1 0.000000083 -0.000001568 0.000001735 43 1 0.000000164 -0.000002264 -0.000001001 44 1 -0.000000072 0.000000814 0.000003302 45 1 0.000000117 -0.000001515 -0.000001004 46 1 -0.000000037 0.000000906 -0.000000023 47 1 0.000000048 -0.000000825 -0.000000588 48 1 -0.000000127 0.000001620 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000000918 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 0.000000085 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= 2.46D-11 DEPred=-5.52D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.86968172D-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= 2.96486188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 -0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 -0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 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 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.293433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716858 2.594895 2 9 0 -3.549004 -0.961901 1.776661 3 9 0 -6.994116 -0.947339 -1.385850 4 8 0 -0.814751 0.224925 -1.275979 5 7 0 -2.101904 2.015403 0.698682 6 7 0 1.550930 -1.060919 0.252291 7 7 0 -1.836200 2.723537 -0.423188 8 7 0 -3.642110 3.569117 0.631586 9 7 0 8.616252 1.014753 -1.665541 10 6 0 -1.510493 -0.227560 -0.142387 11 6 0 -0.881035 -1.589886 0.279217 12 6 0 -1.350828 0.812436 0.994243 13 6 0 -2.997671 -0.432034 -0.467443 14 6 0 -0.814493 -2.562925 -0.902292 15 6 0 0.484314 -1.420833 0.894332 16 6 0 -3.942815 -0.785189 0.493557 17 6 0 -3.470378 -0.263525 -1.768781 18 6 0 2.651576 -0.990969 1.079624 19 6 0 -5.287138 -0.963909 0.218990 20 6 0 -4.810645 -0.433393 -2.097491 21 6 0 -3.185557 2.525976 1.302932 22 6 0 2.407048 -1.309670 2.386695 23 6 0 -5.697945 -0.780517 -1.092135 24 6 0 3.945299 -0.575425 0.504097 25 6 0 -2.786467 3.642788 -0.416304 26 6 0 5.143791 -0.717361 1.213522 27 6 0 3.978008 -0.023380 -0.781862 28 6 0 6.346650 -0.308195 0.660820 29 6 0 5.176111 0.387203 -1.344901 30 6 0 6.366446 0.247975 -0.623224 31 6 0 7.610796 0.671973 -1.200504 32 1 0 -1.537707 -2.008210 1.047572 33 1 0 -0.294331 1.072317 1.085254 34 1 0 -1.710217 0.424354 1.946359 35 1 0 -0.148920 -2.172582 -1.672748 36 1 0 -1.807660 -2.710413 -1.333203 37 1 0 -0.435142 -3.531224 -0.567382 38 1 0 -0.997092 1.175211 -1.371441 39 1 0 -2.754337 0.001207 -2.537035 40 1 0 -5.985194 -1.234277 1.000771 41 1 0 -5.166160 -0.300226 -3.111862 42 1 0 -3.593509 2.113612 2.214404 43 1 0 3.090654 -1.315277 3.222511 44 1 0 -2.856915 4.391230 -1.192075 45 1 0 5.146232 -1.162920 2.202323 46 1 0 3.049903 0.079715 -1.331657 47 1 0 7.271346 -0.422556 1.214925 48 1 0 5.194724 0.816559 -2.340202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443007 0.000000 3 F 8.743271 4.676590 0.000000 4 O 4.605399 4.266534 6.290535 0.000000 5 N 5.066718 3.481447 6.087434 2.960044 0.000000 6 N 2.560455 5.323799 8.701392 3.096038 4.796479 7 N 5.960373 4.621199 6.403604 2.830844 1.353013 8 N 7.148887 4.674397 5.975314 4.776650 2.188782 9 N 9.351761 12.796459 15.735680 9.472032 11.021330 10 C 3.851073 2.894395 5.668721 1.404932 2.467397 11 C 2.836570 3.123261 6.368286 2.390935 3.829436 12 C 3.658195 2.931284 6.372468 2.405505 1.448654 13 C 5.009057 2.370808 4.132866 2.418774 2.855205 14 C 3.924392 4.149412 6.405598 2.812784 5.018130 15 C 1.746808 4.154128 7.832646 3.017672 4.305174 16 C 5.227555 1.353762 3.587325 3.733146 3.357729 17 C 6.243757 3.614426 3.609843 2.744776 3.626928 18 C 2.535818 6.239703 9.955895 4.363793 5.637283 19 C 6.533464 2.333978 2.342982 4.863179 4.387724 20 C 7.389970 4.108542 2.353320 4.132244 4.599182 21 C 5.931037 3.538615 5.813656 4.191222 1.341681 22 C 1.716823 5.997302 10.136334 5.113722 5.851166 23 C 7.488393 3.588989 1.339461 4.989018 4.894457 24 C 3.983694 7.611396 11.107701 5.144638 6.581710 25 C 7.093356 5.156909 6.301872 4.038377 2.088110 26 C 4.710919 8.714448 12.415249 6.526082 7.761002 27 C 4.967476 8.005171 11.027511 4.824556 6.581335 28 C 6.084588 9.979799 13.511972 7.437813 8.762340 29 C 6.286457 9.364393 12.243247 5.993455 7.732836 30 C 6.762838 10.273237 13.435587 7.210839 8.751239 31 C 8.194578 11.665084 14.695577 8.437735 9.987404 32 H 2.779034 2.381522 6.067898 3.302794 4.077928 33 H 3.339740 3.899869 7.421084 2.562095 2.075130 34 H 3.327036 2.309033 6.395682 3.350387 2.059502 35 H 4.385497 4.992469 6.959902 2.519682 5.193943 36 H 4.792732 3.969991 5.478186 3.099251 5.152521 37 H 3.834297 4.668200 7.096935 3.841207 5.928413 38 H 5.211152 4.581489 6.361581 0.972319 2.492377 39 H 6.448617 4.490774 4.494518 2.324287 3.866849 40 H 6.940271 2.571228 2.606956 5.834925 5.072634 41 H 8.342756 5.191403 2.596015 4.751948 5.410365 42 H 5.805425 3.106827 5.821974 4.844730 2.128836 43 H 2.454235 6.804441 11.093916 6.153115 6.665268 44 H 8.042139 6.160226 6.756797 4.640643 3.128827 45 H 4.446119 8.707969 12.661339 7.039745 8.055938 46 H 4.891284 7.368322 10.096538 3.867781 5.866027 47 H 6.788082 10.848337 14.510094 8.485800 9.698864 48 H 7.106961 9.826711 12.352730 6.131589 7.994549 6 7 8 9 10 6 N 0.000000 7 N 5.123576 0.000000 8 N 6.967694 2.255851 0.000000 9 N 7.609551 10.663824 12.730632 0.000000 10 C 3.197275 2.982266 4.422396 10.315731 0.000000 11 C 2.488973 4.473403 5.861998 10.038162 1.558813 12 C 3.532726 2.428374 3.602885 10.317852 1.548875 13 C 4.647933 3.362827 4.199093 11.764856 1.535959 14 C 3.030563 5.405563 6.924604 10.115398 2.552607 15 C 1.295926 4.929143 6.480433 8.866422 2.545180 16 C 5.505949 4.193972 4.366859 12.869796 2.575182 17 C 5.471207 3.661106 4.525528 12.154476 2.547077 18 C 1.378694 6.016323 7.784960 6.865582 4.404421 19 C 6.838837 5.091033 4.839905 14.169362 3.864692 20 C 6.810646 4.649390 4.983316 13.511672 3.841328 21 C 6.033571 2.199837 1.321850 12.262884 3.532244 22 C 2.313114 6.493640 7.967138 7.770314 4.786893 23 C 7.377825 5.257277 5.110479 14.437730 4.329265 24 C 2.456036 6.720769 8.646517 5.390158 5.504963 25 C 6.433109 1.322148 1.354853 11.768142 4.084451 26 C 3.735057 7.952288 9.793089 4.831895 6.808663 27 C 2.834901 6.440436 8.542251 4.834451 5.529400 28 C 4.871593 8.793493 10.714930 3.509022 7.898503 29 C 4.217821 7.448525 9.580819 3.511581 6.821631 30 C 5.066451 8.570404 10.619591 2.595381 7.905916 31 C 6.468037 9.698395 11.763413 1.159612 9.226412 32 H 3.327087 4.964037 5.975628 10.936278 2.141834 33 H 2.941006 2.716484 4.200886 9.325700 2.162368 34 H 3.963708 3.304068 3.917955 10.955837 2.197212 35 H 2.798403 5.327317 7.104889 9.326704 2.824712 36 H 4.063835 5.509697 6.830674 11.074532 2.769641 37 H 3.273950 6.411380 7.882703 10.188208 3.500170 38 H 3.758883 2.000151 4.091335 9.619181 1.934405 39 H 5.238681 3.566849 4.853688 11.448890 2.708103 40 H 7.575185 5.908138 5.357139 15.012314 4.726863 41 H 7.550859 5.240300 5.595351 13.920341 4.710303 42 H 6.355532 3.227542 2.150853 12.858450 3.921033 43 H 3.355244 7.340098 8.712078 7.736558 5.803122 44 H 7.158297 2.101010 2.148986 11.969057 4.924218 45 H 4.091360 8.411433 10.104174 5.634152 7.119308 46 H 2.461068 5.629309 7.798287 5.654204 4.722922 47 H 5.835866 9.773879 11.635173 3.488798 8.888252 48 H 4.850070 7.532954 9.720994 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173007 3.085691 1.393390 3.859422 4.490450 17 C 3.557840 3.644789 1.394750 3.618255 4.906233 18 C 3.671335 4.390763 5.883861 4.291000 2.217237 19 C 4.450754 4.387590 2.448620 4.880438 5.828767 20 C 4.735827 4.804294 2.438019 4.683230 6.161383 21 C 4.826918 2.529375 3.452442 6.031739 5.404833 22 C 3.915543 4.534743 6.174734 4.771417 2.436475 23 C 5.073293 5.078179 2.793414 5.202031 6.525058 24 C 4.936923 5.496850 7.012081 5.346373 3.584050 25 C 5.612067 3.472980 4.080612 6.529605 6.168958 26 C 6.158958 6.675960 8.318081 6.586648 4.723080 27 C 5.214415 5.678876 6.994709 5.425113 4.119271 28 C 7.350360 7.785767 9.413004 7.668709 5.971555 29 C 6.575383 6.946463 8.261465 6.692271 5.504191 30 C 7.531143 7.905134 9.390068 7.716536 6.299792 31 C 8.911609 9.227532 10.690921 9.029894 7.717183 32 H 1.093884 2.827333 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175631 2.618881 34 H 2.743004 1.089171 2.866597 4.223858 3.054087 35 H 2.164646 4.179445 3.549317 1.090393 2.748820 36 H 2.171201 4.246901 2.712320 1.092620 3.446459 37 H 2.164334 4.705798 4.022626 1.092554 2.726858 38 H 3.222406 2.419338 2.720802 3.771883 3.750698 39 H 3.737929 3.885596 2.128408 3.606959 4.928016 40 H 5.167159 5.066204 3.424111 5.667725 6.473072 41 H 5.614706 5.714443 3.422377 5.379499 7.016638 42 H 4.981803 2.865565 3.745349 6.269507 5.555496 43 H 4.951031 5.405471 7.173813 5.815566 3.496365 44 H 6.468582 4.456012 4.879424 7.253670 7.021181 45 H 6.341024 6.897339 8.601453 6.865048 4.848797 46 H 4.564511 5.031215 6.130408 4.701219 3.713343 47 H 8.288518 8.712967 10.405920 8.628128 6.867543 48 H 7.040396 7.345937 8.495972 7.042669 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791238 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129558 2.423753 0.000000 21 C 3.491753 4.159070 6.818423 4.215551 4.791833 22 C 6.646790 7.273688 1.367406 8.001187 8.542300 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890909 7.762443 1.475678 9.245004 9.135371 25 C 4.666044 4.190012 7.299440 5.280019 4.851695 26 C 9.115337 9.127103 2.510762 10.481133 10.494487 27 C 8.058938 7.517322 2.482092 9.366388 8.896034 28 C 10.301873 10.113308 3.780892 11.660626 11.493876 29 C 9.375993 8.681296 3.761776 10.665404 10.048635 30 C 10.420916 9.916503 4.270238 11.746659 11.294472 31 C 11.767714 11.135102 5.705981 13.078523 12.502745 32 H 2.754498 3.835490 4.311137 3.979364 4.804539 33 H 4.136649 4.474066 3.596603 5.461203 5.726615 34 H 2.925427 4.168166 4.666863 4.207783 5.167311 35 H 4.583817 3.832206 4.100554 5.607214 4.993683 36 H 3.406233 2.990255 5.353785 4.191222 3.845371 37 H 4.579309 4.618861 4.323581 5.545390 5.575197 38 H 3.999833 2.888768 4.900290 5.050722 4.202135 39 H 3.348938 1.083057 6.579403 3.865515 2.147203 40 H 2.151803 3.864852 8.640556 1.082387 3.408843 41 H 3.838073 2.163536 8.897341 3.398483 1.083084 42 H 3.389155 4.640226 7.065920 4.039949 5.153746 43 H 7.562928 8.310615 2.211319 8.906851 9.566122 44 H 5.551202 4.730292 8.029456 6.047694 5.283354 45 H 9.255989 9.530191 2.741044 10.622072 10.870143 46 H 7.278569 6.543925 2.668203 8.543998 7.914417 47 H 11.243188 11.149549 4.656573 12.609539 12.527839 48 H 9.700020 8.750834 4.629251 10.935673 10.086065 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793885 8.835903 0.000000 24 C 7.817028 2.539588 9.776614 0.000000 25 C 2.088615 7.704301 5.338453 7.997320 0.000000 26 C 8.938975 3.035939 11.084371 1.399933 9.195446 27 C 7.884304 3.763272 9.710489 1.399827 7.702762 28 C 9.965331 4.416114 12.180649 2.421252 10.009211 29 C 9.027894 4.946908 10.939495 2.420815 8.652386 30 C 10.007004 5.211785 12.117228 2.794780 9.764394 31 C 11.236804 6.623737 13.388206 4.230548 10.841762 32 H 4.831093 4.224015 4.836647 5.693118 5.969599 33 H 3.243408 3.829499 6.113351 4.585549 3.882363 34 H 2.647157 4.489166 5.156174 5.921532 4.135070 35 H 6.336583 4.874082 5.750360 4.904304 6.507983 36 H 6.022257 5.793401 4.349359 6.405497 6.493222 37 H 6.910321 4.662609 5.961447 5.391946 7.551026 38 H 3.710285 5.646804 5.099108 5.568626 3.194227 39 H 4.615816 7.252684 3.371003 7.380116 4.214220 40 H 4.697741 8.506244 2.160709 9.964710 6.002142 41 H 5.603625 9.413107 2.143075 9.806608 5.336321 42 H 1.080393 6.910515 4.872149 8.184723 3.148066 43 H 7.604659 1.079786 9.805183 2.944075 8.506700 44 H 3.132449 8.545008 5.901560 8.591552 1.080254 45 H 9.156176 2.749301 11.340011 2.161333 9.637414 46 H 7.197654 4.021169 8.793305 2.144979 6.899027 47 H 10.865009 5.081477 13.177753 3.404591 10.970303 48 H 9.296431 5.885197 11.079646 3.404220 8.682647 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140805 8.074820 7.519128 8.387942 33 H 5.726480 4.789526 6.796219 6.025012 6.925633 34 H 6.986988 6.324520 8.191602 7.632515 8.477403 35 H 6.201694 4.737539 7.149399 5.917427 7.029267 36 H 7.666860 6.402974 8.731527 7.639923 8.721935 37 H 6.497225 5.641530 7.608488 6.888016 7.781199 38 H 6.926349 5.151295 7.762804 6.223351 7.459309 39 H 8.772882 6.957421 9.651423 8.028835 9.322674 40 H 11.143014 10.193598 12.371239 11.519813 12.545813 41 H 11.188299 9.440410 12.115196 10.514622 11.810793 42 H 9.238863 8.418563 10.348214 9.620570 10.522995 43 H 2.934095 4.300163 4.263565 5.301775 5.288124 44 H 9.792645 8.146976 10.498734 8.976920 10.127218 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238689 3.322205 0.000000 34 H 9.841003 2.599028 1.779351 0.000000 35 H 8.278146 3.058740 4.261114 4.720134 0.000000 36 H 10.008270 2.496809 4.737948 4.537818 1.776506 37 H 9.099715 2.478568 4.893222 4.857088 1.774729 38 H 8.624280 4.034607 2.557306 3.475648 3.466684 39 H 10.472451 4.285715 4.507759 4.622776 3.501507 40 H 13.904328 4.514565 6.141126 4.681946 6.487697 41 H 12.955657 5.777868 6.575284 6.168804 5.545219 42 H 11.801541 4.751550 3.639209 2.544057 6.733988 43 H 6.629020 5.160644 4.661180 5.263388 5.932401 44 H 11.108821 6.907181 4.771608 5.186597 7.116735 45 H 4.584772 6.835423 5.986974 7.042432 6.638842 46 H 4.601056 5.573717 4.243892 5.789897 3.927041 47 H 2.673484 8.952191 7.713037 9.051007 8.152398 48 H 2.675298 8.048724 6.475252 8.136746 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969453 4.807580 0.000000 39 H 3.114208 4.662217 2.413463 0.000000 40 H 5.007814 6.207910 6.026124 4.947821 0.000000 41 H 4.500238 6.268672 4.752589 2.497634 4.296163 42 H 6.248679 7.041149 4.525512 5.267128 4.289687 43 H 6.833332 5.630715 6.634501 8.310802 9.344180 44 H 7.180125 8.307857 3.719394 4.592575 6.800076 45 H 7.953068 6.665723 7.481916 9.286318 11.196314 46 H 5.601851 5.076271 4.192835 5.928600 9.423363 47 H 9.703382 8.498847 8.809610 10.713128 13.283095 48 H 7.904870 7.330859 6.277397 7.993192 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055489 0.000000 43 H 10.456079 7.579683 0.000000 44 H 5.570274 4.163438 9.350207 0.000000 45 H 11.633151 9.333749 2.299869 10.316049 0.000000 46 H 8.415294 7.800398 4.763204 7.314310 4.292755 47 H 13.169191 11.201615 4.722874 11.469431 2.457479 48 H 10.449429 9.982976 6.317880 8.883994 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833013 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6414320745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5992610995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1625 980. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000302 -0.000002010 -0.000001058 2 9 0.000000103 -0.000001247 -0.000000181 3 9 0.000000091 0.000000882 -0.000000259 4 8 0.000000045 0.000001115 0.000000533 5 7 -0.000000029 -0.000000638 0.000001277 6 7 -0.000000105 -0.000000253 -0.000000879 7 7 0.000000065 0.000000420 0.000001905 8 7 0.000000152 -0.000000718 0.000002908 9 7 -0.000000126 0.000001074 0.000000357 10 6 0.000000037 0.000000077 -0.000000406 11 6 0.000000115 -0.000000365 -0.000001034 12 6 0.000000072 -0.000000808 0.000000753 13 6 -0.000000042 0.000000431 0.000000182 14 6 -0.000000059 0.000000683 -0.000001637 15 6 -0.000000067 -0.000000423 -0.000001076 16 6 -0.000000067 -0.000000293 -0.000000629 17 6 -0.000000250 0.000001232 -0.000000055 18 6 0.000000239 -0.000000772 -0.000000561 19 6 -0.000000059 -0.000000094 -0.000000312 20 6 0.000000067 0.000001329 0.000000006 21 6 -0.000000203 -0.000000487 0.000002388 22 6 0.000000037 -0.000001649 -0.000001039 23 6 -0.000000252 0.000000755 -0.000000169 24 6 0.000000062 -0.000000383 -0.000000477 25 6 0.000000043 0.000000205 0.000002682 26 6 -0.000000092 -0.000000928 -0.000000654 27 6 -0.000000059 0.000000558 -0.000000075 28 6 0.000000125 -0.000000562 -0.000000317 29 6 -0.000000349 0.000001056 -0.000000125 30 6 -0.000000162 0.000000307 0.000000090 31 6 0.000000346 0.000001145 -0.000000042 32 1 0.000000063 -0.000000755 -0.000001279 33 1 0.000000059 -0.000000700 0.000000845 34 1 0.000000091 -0.000001465 0.000000476 35 1 -0.000000101 0.000001146 -0.000001458 36 1 -0.000000062 0.000000917 -0.000001761 37 1 -0.000000013 0.000000373 -0.000002409 38 1 -0.000000076 0.000000867 0.000001034 39 1 -0.000000210 0.000001614 0.000000178 40 1 0.000000047 -0.000000693 -0.000000490 41 1 -0.000000143 0.000002065 0.000000111 42 1 0.000000193 -0.000001664 0.000001735 43 1 0.000000174 -0.000002314 -0.000001050 44 1 -0.000000056 0.000000795 0.000003333 45 1 0.000000121 -0.000001609 -0.000001071 46 1 -0.000000074 0.000000982 -0.000000031 47 1 0.000000104 -0.000000906 -0.000000621 48 1 -0.000000092 0.000001707 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000135 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -5.28D-11 DEPred=-4.29D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.10184428D-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= 2.96486165D-03 Quartic linear search produced a step of -0.22933. Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 -0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 0.00000 -0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 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1.87666 -0.00000 -0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 -0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 -0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 0.00000 0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 0.00000 0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 -0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A19 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90168 A20 1.87557 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14113 D83 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D86 -3.12287 -0.00000 -0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00373 -0.00000 -0.00000 0.00000 0.00000 0.00373 D89 -2.93237 0.00000 0.00000 0.00000 0.00000 -2.93237 D90 0.21103 0.00000 0.00000 0.00000 0.00000 0.21104 D91 0.22474 0.00000 0.00000 -0.00000 0.00000 0.22474 D92 -2.91504 0.00000 0.00000 -0.00000 0.00000 -2.91503 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 0.00000 -0.00000 0.00000 -0.00000 3.13485 D109 -0.00497 0.00000 -0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.265149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752254 -1.716869 2.594890 2 9 0 -3.549002 -0.961889 1.776669 3 9 0 -6.994121 -0.947358 -1.385835 4 8 0 -0.814758 0.224923 -1.275987 5 7 0 -2.101894 2.015408 0.698675 6 7 0 1.550928 -1.060917 0.252290 7 7 0 -1.836186 2.723543 -0.423194 8 7 0 -3.642095 3.569127 0.631577 9 7 0 8.616251 1.014762 -1.665532 10 6 0 -1.510496 -0.227561 -0.142391 11 6 0 -0.881037 -1.589887 0.279211 12 6 0 -1.350824 0.812438 0.994235 13 6 0 -2.997676 -0.432036 -0.467440 14 6 0 -0.814491 -2.562921 -0.902301 15 6 0 0.484311 -1.420834 0.894329 16 6 0 -3.942817 -0.785186 0.493564 17 6 0 -3.470387 -0.263534 -1.768778 18 6 0 2.651574 -0.990972 1.079625 19 6 0 -5.287140 -0.963909 0.219002 20 6 0 -4.810654 -0.433409 -2.097484 21 6 0 -3.185548 2.525984 1.302923 22 6 0 2.407045 -1.309681 2.386693 23 6 0 -5.697951 -0.780529 -1.092123 24 6 0 3.945296 -0.575425 0.504100 25 6 0 -2.786451 3.642797 -0.416311 26 6 0 5.143789 -0.717369 1.213522 27 6 0 3.978004 -0.023369 -0.781855 28 6 0 6.346648 -0.308200 0.660822 29 6 0 5.176108 0.387218 -1.344891 30 6 0 6.366443 0.247981 -0.623217 31 6 0 7.610794 0.671981 -1.200496 32 1 0 -1.537709 -2.008214 1.047564 33 1 0 -0.294326 1.072314 1.085244 34 1 0 -1.710213 0.424360 1.946353 35 1 0 -0.148905 -2.172583 -1.672747 36 1 0 -1.807655 -2.710397 -1.333224 37 1 0 -0.435155 -3.531226 -0.567390 38 1 0 -0.997092 1.175210 -1.371444 39 1 0 -2.754348 0.001192 -2.537036 40 1 0 -5.985193 -1.234274 1.000787 41 1 0 -5.166171 -0.300252 -3.111855 42 1 0 -3.593501 2.113620 2.214394 43 1 0 3.090652 -1.315294 3.222509 44 1 0 -2.856894 4.391240 -1.192081 45 1 0 5.146230 -1.162937 2.202318 46 1 0 3.049899 0.079732 -1.331648 47 1 0 7.271345 -0.422568 1.214925 48 1 0 5.194720 0.816583 -2.340189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443004 0.000000 3 F 8.743263 4.676590 0.000000 4 O 4.605407 4.266535 6.290536 0.000000 5 N 5.066724 3.481450 6.087451 2.960042 0.000000 6 N 2.560455 5.323797 8.701391 3.096043 4.796472 7 N 5.960379 4.621206 6.403631 2.830844 1.353013 8 N 7.148892 4.674399 5.975338 4.776645 2.188781 9 N 9.351761 12.796455 15.735687 9.472038 11.021315 10 C 3.851076 2.894397 5.668722 1.404932 2.467398 11 C 2.836571 3.123267 6.368283 2.390934 3.829438 12 C 3.658201 2.931284 6.372474 2.405504 1.448654 13 C 5.009056 2.370808 4.132866 2.418775 2.855211 14 C 3.924391 4.149425 6.405597 2.812777 5.018130 15 C 1.746808 4.154127 7.832642 3.017676 4.305171 16 C 5.227552 1.353762 3.587325 3.733146 3.357737 17 C 6.243755 3.614426 3.609843 2.744776 3.626937 18 C 2.535818 6.239700 9.955894 4.363801 5.637278 19 C 6.533458 2.333978 2.342982 4.863180 4.387734 20 C 7.389966 4.108542 2.353320 4.132245 4.599195 21 C 5.931042 3.538614 5.813670 4.191217 1.341681 22 C 1.716823 5.997298 10.136330 5.113732 5.851167 23 C 7.488387 3.588989 1.339461 4.989019 4.894471 24 C 3.983694 7.611392 11.107702 5.144646 6.581701 25 C 7.093362 5.156915 6.301903 4.038375 2.088110 26 C 4.710919 8.714444 12.415250 6.526090 7.760996 27 C 4.967476 8.005166 11.027515 4.824561 6.581318 28 C 6.084588 9.979795 13.511974 7.437821 8.762331 29 C 6.286457 9.364388 12.243253 5.993459 7.732818 30 C 6.762838 10.273232 13.435591 7.210845 8.751225 31 C 8.194579 11.665079 14.695583 8.437741 9.987389 32 H 2.779035 2.381531 6.067889 3.302794 4.077936 33 H 3.339746 3.899868 7.421089 2.562095 2.075130 34 H 3.327042 2.309031 6.395684 3.350386 2.059502 35 H 4.385487 4.992485 6.959919 2.519685 5.193946 36 H 4.792736 3.970013 5.478184 3.099230 5.152517 37 H 3.834299 4.668206 7.096919 3.841205 5.928414 38 H 5.211156 4.581490 6.361592 0.972319 2.492371 39 H 6.448617 4.490774 4.494517 2.324287 3.866858 40 H 6.940264 2.571228 2.606956 5.834925 5.072644 41 H 8.342751 5.191403 2.596015 4.751948 5.410380 42 H 5.805430 3.106821 5.821980 4.844724 2.128836 43 H 2.454235 6.804436 11.093911 6.153126 6.665272 44 H 8.042145 6.160234 6.756835 4.640642 3.128827 45 H 4.446119 8.707965 12.661337 7.039754 8.055937 46 H 4.891283 7.368317 10.096544 3.867784 5.866006 47 H 6.788082 10.848333 14.510096 8.485808 9.698858 48 H 7.106960 9.826706 12.352738 6.131591 7.994526 6 7 8 9 10 6 N 0.000000 7 N 5.123569 0.000000 8 N 6.967687 2.255850 0.000000 9 N 7.609551 10.663807 12.730614 0.000000 10 C 3.197276 2.982271 4.422395 10.315732 0.000000 11 C 2.488973 4.473406 5.861999 10.038162 1.558814 12 C 3.532720 2.428375 3.602884 10.317843 1.548875 13 C 4.647935 3.362840 4.199097 11.764860 1.535959 14 C 3.030561 5.405563 6.924604 10.115396 2.552606 15 C 1.295926 4.929142 6.480431 8.866422 2.545181 16 C 5.505948 4.193986 4.366866 12.869797 2.575183 17 C 5.471210 3.661125 4.525536 12.154485 2.547076 18 C 1.378694 6.016317 7.784955 6.865582 4.404423 19 C 6.838837 5.091051 4.839918 14.169364 3.864693 20 C 6.810648 4.649415 4.983333 13.511682 3.841328 21 C 6.033563 2.199837 1.321850 12.262869 3.532243 22 C 2.313115 6.493642 7.967139 7.770315 4.786897 23 C 7.377825 5.257301 5.110498 14.437736 4.329265 24 C 2.456036 6.720759 8.646506 5.390158 5.504964 25 C 6.433102 1.322148 1.354853 11.768123 4.084453 26 C 3.735056 7.952281 9.793083 4.831896 6.808666 27 C 2.834901 6.440417 8.542232 4.834452 5.529399 28 C 4.871593 8.793483 10.714920 3.509023 7.898504 29 C 4.217821 7.448504 9.580797 3.511582 6.821630 30 C 5.066451 8.570388 10.619575 2.595381 7.905916 31 C 6.468037 9.698378 11.763395 1.159612 9.226413 32 H 3.327087 4.964045 5.975635 10.936278 2.141835 33 H 2.940994 2.716482 4.200887 9.325688 2.162367 34 H 3.963702 3.304068 3.917954 10.955826 2.197212 35 H 2.798392 5.327321 7.104894 9.326691 2.824718 36 H 4.063830 5.509689 6.830669 11.074523 2.769632 37 H 3.273961 6.411382 7.882702 10.188221 3.500169 38 H 3.758881 2.000149 4.091329 9.619179 1.934405 39 H 5.238685 3.566868 4.853697 11.448902 2.708103 40 H 7.575184 5.908155 5.357152 15.012314 4.726864 41 H 7.550860 5.240328 5.595372 13.920354 4.710303 42 H 6.355524 3.227543 2.150854 12.858435 3.921030 43 H 3.355244 7.340101 8.712082 7.736559 5.803127 44 H 7.158290 2.101011 2.148986 11.969036 4.924221 45 H 4.091359 8.411432 10.104173 5.634153 7.119312 46 H 2.461068 5.629285 7.798264 5.654204 4.722919 47 H 5.835866 9.773872 11.635166 3.488799 8.888255 48 H 4.850069 7.532928 9.720967 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908651 3.081570 0.000000 15 C 1.507025 2.892267 3.867347 2.493819 0.000000 16 C 3.173009 3.085693 1.393390 3.859430 4.490448 17 C 3.557837 3.644791 1.394750 3.618252 4.906233 18 C 3.671335 4.390760 5.883863 4.290998 2.217237 19 C 4.450755 4.387594 2.448620 4.880445 5.828765 20 C 4.735822 4.804299 2.438019 4.683226 6.161381 21 C 4.826919 2.529375 3.452443 6.031739 5.404830 22 C 3.915544 4.534745 6.174735 4.771414 2.436475 23 C 5.073291 5.078183 2.793414 5.202032 6.525056 24 C 4.936922 5.496844 7.012083 5.346371 3.584050 25 C 5.612070 3.472980 4.080623 6.529605 6.168956 26 C 6.158957 6.675957 8.318083 6.586644 4.723079 27 C 5.214415 5.678863 6.994711 5.425113 4.119271 28 C 7.350359 7.785761 9.413007 7.668705 5.971555 29 C 6.575382 6.946450 8.261467 6.692271 5.504190 30 C 7.531143 7.905124 9.390070 7.716533 6.299791 31 C 8.911609 9.227522 10.690924 9.029892 7.717183 32 H 1.093884 2.827340 2.628893 2.152375 2.111176 33 H 2.842750 1.091791 3.461502 4.175625 2.618876 34 H 2.743006 1.089171 2.866596 4.223860 3.054085 35 H 2.164646 4.179444 3.549333 1.090393 2.748812 36 H 2.171201 4.246897 2.712316 1.092620 3.446459 37 H 2.164334 4.705799 4.022621 1.092554 2.726865 38 H 3.222405 2.419333 2.720808 3.771878 3.750698 39 H 3.737924 3.885599 2.128408 3.606949 4.928016 40 H 5.167160 5.066206 3.424111 5.667734 6.473069 41 H 5.614700 5.714449 3.422377 5.379490 7.016635 42 H 4.981803 2.865565 3.745345 6.269507 5.555492 43 H 4.951031 5.405475 7.173814 5.815563 3.496365 44 H 6.468585 4.456013 4.879438 7.253671 7.021180 45 H 6.341023 6.897339 8.601455 6.865043 4.848797 46 H 4.564510 5.031198 6.130409 4.701220 3.713343 47 H 8.288517 8.712964 10.405923 8.628123 6.867542 48 H 7.040396 7.345921 8.495974 7.042669 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623579 6.791242 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755072 1.390404 8.129560 2.423753 0.000000 21 C 3.491757 4.159073 6.818418 4.215558 4.791842 22 C 6.646787 7.273691 1.367406 8.001183 8.542300 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890908 7.762448 1.475678 9.245003 9.135375 25 C 4.666056 4.190030 7.299434 5.280039 4.851721 26 C 9.115335 9.127108 2.510762 10.481132 10.494491 27 C 8.058937 7.517328 2.482092 9.366388 8.896040 28 C 10.301872 10.113314 3.780892 11.660625 11.493882 29 C 9.375992 8.681303 3.761776 10.665405 10.048643 30 C 10.420915 9.916511 4.270238 11.746660 11.294480 31 C 11.767714 11.135111 5.705981 13.078525 12.502753 32 H 2.754497 3.835483 4.311137 3.979361 4.804530 33 H 4.136650 4.474069 3.596596 5.461206 5.726620 34 H 2.925426 4.168166 4.666858 4.207783 5.167313 35 H 4.583834 3.832223 4.100541 5.607233 4.993699 36 H 3.406245 2.990238 5.353782 4.191234 3.845357 37 H 4.579307 4.618850 4.323591 5.545384 5.575181 38 H 3.999837 2.888779 4.900290 5.050729 4.202147 39 H 3.348938 1.083057 6.579409 3.865514 2.147202 40 H 2.151803 3.864851 8.640553 1.082387 3.408843 41 H 3.838072 2.163536 8.897343 3.398482 1.083084 42 H 3.389152 4.640224 7.065915 4.039949 5.153748 43 H 7.562925 8.310618 2.211318 8.906847 9.566122 44 H 5.551217 4.730314 8.029450 6.047717 5.283387 45 H 9.255988 9.530195 2.741044 10.622070 10.870145 46 H 7.278568 6.543931 2.668203 8.543999 7.914424 47 H 11.243188 11.149555 4.656573 12.609538 12.527844 48 H 9.700020 8.750842 4.629251 10.935675 10.086074 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793896 8.835900 0.000000 24 C 7.817019 2.539588 9.776615 0.000000 25 C 2.088616 7.704302 5.338479 7.997310 0.000000 26 C 8.938970 3.035940 11.084372 1.399933 9.195439 27 C 7.884287 3.763271 9.710493 1.399827 7.702743 28 C 9.965322 4.416114 12.180651 2.421252 10.009200 29 C 9.027875 4.946908 10.939500 2.420815 8.652363 30 C 10.006990 5.211786 12.117232 2.794780 9.764377 31 C 11.236789 6.623738 13.388212 4.230548 10.841742 32 H 4.831100 4.224015 4.836639 5.693118 5.969607 33 H 3.243409 3.829501 6.113355 4.585539 3.882362 34 H 2.647157 4.489166 5.156176 5.921524 4.135070 35 H 6.336587 4.874068 5.750378 4.904290 6.507988 36 H 6.022254 5.793401 4.349359 6.405491 6.493215 37 H 6.910320 4.662614 5.961434 5.391957 7.551027 38 H 3.710279 5.646808 5.099118 5.568626 3.194224 39 H 4.615820 7.252688 3.371002 7.380124 4.214237 40 H 4.697748 8.506238 2.160709 9.964708 6.002161 41 H 5.603636 9.413107 2.143075 9.806614 5.336352 42 H 1.080393 6.910516 4.872151 8.184714 3.148066 43 H 7.604663 1.079786 9.805180 2.944074 8.506704 44 H 3.132449 8.545010 5.901592 8.591541 1.080254 45 H 9.156177 2.749302 11.340010 2.161333 9.637413 46 H 7.197632 4.021168 8.793310 2.144979 6.899003 47 H 10.865003 5.081478 13.177755 3.404590 10.970295 48 H 9.296408 5.885197 11.079653 3.404221 8.682619 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720738 3.722355 2.454246 2.455532 1.435769 32 H 6.807073 6.140805 8.074819 7.519127 8.387941 33 H 5.726475 4.789508 6.796211 6.024994 6.925620 34 H 6.986983 6.324507 8.191596 7.632501 8.477392 35 H 6.201678 4.737530 7.149383 5.917417 7.029254 36 H 7.666854 6.402967 8.731519 7.639915 8.721927 37 H 6.497234 5.641545 7.608498 6.888031 7.781212 38 H 6.926351 5.151291 7.762805 6.223346 7.459307 39 H 8.772890 6.957430 9.651433 8.028845 9.322685 40 H 11.143011 10.193596 12.371237 11.519812 12.545812 41 H 11.188304 9.440419 12.115203 10.514633 11.810803 42 H 9.238857 8.418547 10.348206 9.620552 10.522982 43 H 2.934096 4.300162 4.263566 5.301775 5.288124 44 H 9.792638 8.146956 10.498723 8.976896 10.127199 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238676 3.322209 0.000000 34 H 9.840993 2.599037 1.779351 0.000000 35 H 8.278133 3.058739 4.261105 4.720135 0.000000 36 H 10.008261 2.496814 4.737938 4.537821 1.776506 37 H 9.099729 2.478562 4.893221 4.857091 1.774729 38 H 8.624278 4.034607 2.557300 3.475643 3.466687 39 H 10.472462 4.285706 4.507763 4.622777 3.501518 40 H 13.904327 4.514564 6.141128 4.681946 6.487717 41 H 12.955669 5.777857 6.575291 6.168806 5.545233 42 H 11.801526 4.751556 3.639211 2.544056 6.733992 43 H 6.629021 5.160644 4.661185 5.263390 5.932386 44 H 11.108800 6.907190 4.771607 5.186597 7.116742 45 H 4.584773 6.835422 5.986974 7.042431 6.638823 46 H 4.601056 5.573717 4.243869 5.789881 3.927037 47 H 2.673485 8.952191 7.713032 9.051003 8.152381 48 H 2.675298 8.048723 6.475230 8.136730 6.159133 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969435 4.807579 0.000000 39 H 3.114178 4.662203 2.413477 0.000000 40 H 5.007831 6.207906 6.026130 4.947820 0.000000 41 H 4.500217 6.268652 4.752602 2.497633 4.296163 42 H 6.248678 7.041148 4.525505 5.267127 4.289688 43 H 6.833332 5.630719 6.634506 8.310808 9.344173 44 H 7.180117 8.307859 3.719393 4.592597 6.800098 45 H 7.953063 6.665728 7.481920 9.286324 11.196310 46 H 5.601844 5.076289 4.192827 5.928610 9.423362 47 H 9.703374 8.498855 8.809611 10.713137 13.283092 48 H 7.904861 7.330876 6.277389 7.993203 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055493 0.000000 43 H 10.456079 7.579687 0.000000 44 H 5.570313 4.163438 9.350211 0.000000 45 H 11.633154 9.333749 2.299871 10.316047 0.000000 46 H 8.415303 7.800377 4.763203 7.314286 4.292755 47 H 13.169198 11.201610 4.722875 11.469422 2.457479 48 H 10.449442 9.982954 6.317880 8.883964 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833009 0.0629033 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409191136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987481677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 814 241. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 4 cycles NFock= 4 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 0.000000180 -0.000002017 -0.000001120 2 9 0.000000160 -0.000001347 -0.000000533 3 9 -0.000000003 0.000000995 -0.000000219 4 8 -0.000000019 0.000001105 0.000000373 5 7 -0.000000173 -0.000000736 0.000001051 6 7 -0.000000110 -0.000000167 -0.000000743 7 7 0.000000040 0.000000204 0.000002355 8 7 -0.000000168 -0.000000418 0.000002884 9 7 0.000000067 0.000001248 0.000000282 10 6 0.000000033 0.000000111 -0.000000056 11 6 0.000000008 -0.000000390 -0.000000968 12 6 0.000000007 -0.000000656 0.000001029 13 6 -0.000000058 0.000000635 0.000000040 14 6 -0.000000038 0.000000530 -0.000001705 15 6 0.000000098 -0.000000689 -0.000001077 16 6 0.000000025 -0.000000179 -0.000000277 17 6 -0.000000086 0.000000848 -0.000000093 18 6 0.000000139 -0.000000904 -0.000000811 19 6 0.000000128 -0.000000255 -0.000000264 20 6 0.000000020 0.000001548 -0.000000040 21 6 0.000000268 -0.000000803 0.000002307 22 6 0.000000018 -0.000001502 -0.000000965 23 6 -0.000000272 0.000000652 -0.000000226 24 6 0.000000002 -0.000000370 -0.000000522 25 6 0.000000125 0.000000123 0.000002601 26 6 0.000000108 -0.000000936 -0.000000625 27 6 0.000000010 0.000000648 -0.000000270 28 6 0.000000170 -0.000000400 -0.000000534 29 6 -0.000000028 0.000000953 0.000000061 30 6 0.000000034 0.000000467 -0.000000142 31 6 -0.000000474 0.000000687 0.000000353 32 1 0.000000010 -0.000000561 -0.000001260 33 1 -0.000000014 -0.000000739 0.000000857 34 1 0.000000146 -0.000001472 0.000000416 35 1 -0.000000142 0.000001183 -0.000001496 36 1 -0.000000049 0.000000864 -0.000001714 37 1 0.000000023 0.000000410 -0.000002386 38 1 -0.000000121 0.000000937 0.000000805 39 1 -0.000000117 0.000001864 0.000000233 40 1 0.000000036 -0.000000740 -0.000000478 41 1 -0.000000178 0.000002212 0.000000110 42 1 0.000000088 -0.000001664 0.000001679 43 1 0.000000190 -0.000002260 -0.000000978 44 1 -0.000000088 0.000000815 0.000003297 45 1 0.000000122 -0.000001518 -0.000001049 46 1 -0.000000008 0.000000914 -0.000000007 47 1 0.000000027 -0.000000844 -0.000000586 48 1 -0.000000134 0.000001612 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000000923 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 0.000000077 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= 2.86D-11 DEPred=-1.27D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-8.34961377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 -0.00000 0.00000 -0.00000 -0.00000 1.79100 A8 1.79015 -0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 0.00000 0.00000 -0.00000 -0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A15 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A19 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A25 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A27 2.14664 -0.00000 0.00000 -0.00000 -0.00000 2.14664 A28 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A29 2.03110 0.00000 0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 0.00000 0.00000 1.92204 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 -0.00000 0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 0.00000 0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 -0.00000 0.00000 -0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 0.00000 -0.00000 -0.00000 2.00316 A46 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A47 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A48 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 -0.00000 2.12362 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A53 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A55 2.14086 -0.00000 0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 -0.00000 0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 -0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 0.00000 0.00000 0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 -0.00000 0.00000 -0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A73 2.07555 0.00000 0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A78 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D3 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.83084 -0.00000 0.00000 -0.00001 -0.00001 -2.83085 D6 -0.74548 -0.00000 0.00000 -0.00001 -0.00001 -0.74549 D7 1.36993 -0.00000 0.00000 -0.00001 -0.00001 1.36991 D8 3.03580 -0.00000 0.00000 0.00000 0.00000 3.03581 D9 0.01144 -0.00000 0.00000 -0.00000 -0.00000 0.01143 D10 -1.03238 -0.00000 0.00000 0.00001 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0.00000 -0.00000 -0.00000 0.02598 D103 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.646071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752260 -1.716866 2.594896 2 9 0 -3.549011 -0.961881 1.776662 3 9 0 -6.994111 -0.947351 -1.385863 4 8 0 -0.814747 0.224929 -1.275974 5 7 0 -2.101902 2.015404 0.698684 6 7 0 1.550927 -1.060919 0.252292 7 7 0 -1.836198 2.723538 -0.423185 8 7 0 -3.642104 3.569123 0.631591 9 7 0 8.616247 1.014759 -1.665545 10 6 0 -1.510493 -0.227558 -0.142385 11 6 0 -0.881038 -1.589885 0.279221 12 6 0 -1.350828 0.812438 0.994246 13 6 0 -2.997670 -0.432031 -0.467444 14 6 0 -0.814498 -2.562926 -0.902286 15 6 0 0.484313 -1.420834 0.894335 16 6 0 -3.942818 -0.785178 0.493555 17 6 0 -3.470372 -0.263535 -1.768786 18 6 0 2.651576 -0.990971 1.079624 19 6 0 -5.287139 -0.963902 0.218985 20 6 0 -4.810638 -0.433409 -2.097500 21 6 0 -3.185552 2.525982 1.302937 22 6 0 2.407049 -1.309675 2.386695 23 6 0 -5.697942 -0.780524 -1.092143 24 6 0 3.945297 -0.575426 0.504096 25 6 0 -2.786463 3.642790 -0.416302 26 6 0 5.143791 -0.717370 1.213516 27 6 0 3.978003 -0.023370 -0.781859 28 6 0 6.346649 -0.308202 0.660813 29 6 0 5.176105 0.387215 -1.344898 30 6 0 6.366442 0.247978 -0.623227 31 6 0 7.610791 0.671978 -1.200507 32 1 0 -1.537711 -2.008204 1.047577 33 1 0 -0.294331 1.072318 1.085258 34 1 0 -1.710218 0.424355 1.946361 35 1 0 -0.148924 -2.172587 -1.672743 36 1 0 -1.807666 -2.710414 -1.333197 37 1 0 -0.435149 -3.531225 -0.567374 38 1 0 -0.997089 1.175214 -1.371437 39 1 0 -2.754329 0.001189 -2.537040 40 1 0 -5.985198 -1.234264 1.000766 41 1 0 -5.166148 -0.300253 -3.111873 42 1 0 -3.593502 2.113617 2.214410 43 1 0 3.090657 -1.315285 3.222510 44 1 0 -2.856911 4.391231 -1.192074 45 1 0 5.146234 -1.162937 2.202313 46 1 0 3.049896 0.079731 -1.331650 47 1 0 7.271347 -0.422569 1.214915 48 1 0 5.194715 0.816579 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443021 0.000000 3 F 8.743275 4.676590 0.000000 4 O 4.605401 4.266533 6.290537 0.000000 5 N 5.066725 3.481435 6.087443 2.960042 0.000000 6 N 2.560455 5.323803 8.701386 3.096033 4.796477 7 N 5.960379 4.621187 6.403612 2.830840 1.353013 8 N 7.148893 4.674382 5.975333 4.776649 2.188781 9 N 9.351761 12.796460 15.735672 9.472024 11.021324 10 C 3.851077 2.894396 5.668722 1.404931 2.467395 11 C 2.836571 3.123267 6.368282 2.390936 3.829435 12 C 3.658202 2.931277 6.372473 2.405504 1.448654 13 C 5.009062 2.370807 4.132866 2.418775 2.855205 14 C 3.924389 4.149418 6.405587 2.812789 5.018130 15 C 1.746809 4.154135 7.832644 3.017670 4.305174 16 C 5.227564 1.353762 3.587325 3.733146 3.357724 17 C 6.243758 3.614425 3.609843 2.744778 3.626939 18 C 2.535818 6.239710 9.955893 4.363789 5.637283 19 C 6.533471 2.333978 2.342982 4.863180 4.387724 20 C 7.389971 4.108542 2.353320 4.132246 4.599194 21 C 5.931044 3.538602 5.813675 4.191223 1.341681 22 C 1.716823 5.997312 10.136335 5.113720 5.851169 23 C 7.488398 3.588989 1.339461 4.989020 4.894465 24 C 3.983694 7.611401 11.107696 5.144632 6.581708 25 C 7.093362 5.156894 6.301884 4.038375 2.088109 26 C 4.710919 8.714455 12.415246 6.526076 7.761004 27 C 4.967477 8.005171 11.027504 4.824547 6.581326 28 C 6.084588 9.979805 13.511968 7.437807 8.762340 29 C 6.286457 9.364392 12.243239 5.993446 7.732827 30 C 6.762838 10.273238 13.435579 7.210831 8.751234 31 C 8.194578 11.665085 14.695568 8.437727 9.987398 32 H 2.779035 2.381530 6.067894 3.302795 4.077924 33 H 3.339747 3.899864 7.421088 2.562093 2.075130 34 H 3.327044 2.309027 6.395688 3.350386 2.059503 35 H 4.385494 4.992474 6.959891 2.519688 5.193945 36 H 4.792731 3.969996 5.478173 3.099258 5.152521 37 H 3.834291 4.668208 7.096922 3.841211 5.928412 38 H 5.211156 4.581485 6.361585 0.972319 2.492375 39 H 6.448616 4.490774 4.494517 2.324290 3.866864 40 H 6.940280 2.571228 2.606957 5.834925 5.072631 41 H 8.342755 5.191402 2.596015 4.751950 5.410381 42 H 5.805430 3.106813 5.821995 4.844729 2.128836 43 H 2.454235 6.804451 11.093918 6.153113 6.665272 44 H 8.042146 6.160211 6.756807 4.640640 3.128827 45 H 4.446119 8.707978 12.661337 7.039741 8.055944 46 H 4.891284 7.368319 10.096530 3.867771 5.866013 47 H 6.788082 10.848344 14.510091 8.485794 9.698866 48 H 7.106961 9.826707 12.352720 6.131578 7.994535 6 7 8 9 10 6 N 0.000000 7 N 5.123573 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609552 10.663816 12.730623 0.000000 10 C 3.197273 2.982264 4.422396 10.315727 0.000000 11 C 2.488972 4.473402 5.861997 10.038162 1.558814 12 C 3.532725 2.428374 3.602884 10.317849 1.548875 13 C 4.647931 3.362825 4.199095 11.764851 1.535959 14 C 3.030563 5.405563 6.924605 10.115401 2.552608 15 C 1.295926 4.929142 6.480433 8.866423 2.545181 16 C 5.505949 4.193966 4.366854 12.869794 2.575182 17 C 5.471200 3.661116 4.525546 12.154467 2.547077 18 C 1.378694 6.016322 7.784959 6.865582 4.404421 19 C 6.838836 5.091031 4.839907 14.169358 3.864693 20 C 6.810639 4.649402 4.983339 13.511662 3.841329 21 C 6.033568 2.199838 1.321850 12.262876 3.532246 22 C 2.313115 6.493641 7.967139 7.770314 4.786895 23 C 7.377820 5.257283 5.110495 14.437723 4.329266 24 C 2.456037 6.720766 8.646513 5.390158 5.504961 25 C 6.433106 1.322148 1.354853 11.768133 4.084448 26 C 3.735057 7.952288 9.793090 4.831895 6.808662 27 C 2.834902 6.440425 8.542240 4.834451 5.529395 28 C 4.871594 8.793491 10.714928 3.509022 7.898501 29 C 4.217822 7.448513 9.580806 3.511581 6.821625 30 C 5.066451 8.570397 10.619583 2.595381 7.905912 31 C 6.468037 9.698387 11.763403 1.159612 9.226408 32 H 3.327088 4.964032 5.975624 10.936279 2.141834 33 H 2.941004 2.716483 4.200885 9.325697 2.162367 34 H 3.963707 3.304068 3.917954 10.955835 2.197212 35 H 2.798403 5.327319 7.104892 9.326706 2.824713 36 H 4.063835 5.509697 6.830676 11.074534 2.769642 37 H 3.273953 6.411379 7.882703 10.188214 3.500171 38 H 3.758880 2.000147 4.091334 9.619172 1.934405 39 H 5.238672 3.566865 4.853711 11.448879 2.708104 40 H 7.575186 5.908133 5.357136 15.012312 4.726863 41 H 7.550849 5.240317 5.595382 13.920328 4.710303 42 H 6.355528 3.227543 2.150854 12.858441 3.921034 43 H 3.355244 7.340101 8.712081 7.736557 5.803124 44 H 7.158293 2.101010 2.148987 11.969047 4.924215 45 H 4.091359 8.411438 10.104179 5.634152 7.119309 46 H 2.461069 5.629293 7.798271 5.654204 4.722915 47 H 5.835866 9.773880 11.635174 3.488798 8.888251 48 H 4.850070 7.532938 9.720976 3.493037 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529294 0.000000 14 C 1.532056 3.908653 3.081565 0.000000 15 C 1.507025 2.892270 3.867348 2.493818 0.000000 16 C 3.173010 3.085689 1.393390 3.859423 4.490453 17 C 3.557835 3.644795 1.394750 3.618244 4.906229 18 C 3.671335 4.390764 5.883861 4.291000 2.217238 19 C 4.450754 4.387592 2.448620 4.880435 5.828768 20 C 4.735820 4.804301 2.438019 4.683216 6.161378 21 C 4.826918 2.529375 3.452447 6.031741 5.404833 22 C 3.915543 4.534746 6.174736 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202022 6.525057 24 C 4.936923 5.496850 7.012079 5.346374 3.584050 25 C 5.612066 3.472979 4.080611 6.529605 6.168957 26 C 6.158957 6.675963 8.318079 6.586646 4.723080 27 C 5.214416 5.678870 6.994703 5.425118 4.119272 28 C 7.350360 7.785767 9.413002 7.668709 5.971556 29 C 6.575383 6.946457 8.261458 6.692276 5.504191 30 C 7.531143 7.905131 9.390063 7.716538 6.299791 31 C 8.911609 9.227528 10.690915 9.029897 7.717183 32 H 1.093884 2.827329 2.628896 2.152375 2.111176 33 H 2.842753 1.091791 3.461501 4.175632 2.618882 34 H 2.743002 1.089171 2.866598 4.223856 3.054087 35 H 2.164646 4.179447 3.549315 1.090393 2.748819 36 H 2.171201 4.246901 2.712318 1.092620 3.446458 37 H 2.164334 4.705798 4.022624 1.092554 2.726857 38 H 3.222408 2.419337 2.720802 3.771888 3.750698 39 H 3.737922 3.885604 2.128409 3.606945 4.928010 40 H 5.167160 5.066203 3.424111 5.667723 6.473075 41 H 5.614698 5.714452 3.422377 5.379482 7.016631 42 H 4.981801 2.865563 3.745354 6.269507 5.555494 43 H 4.951031 5.405474 7.173815 5.815564 3.496365 44 H 6.468580 4.456011 4.879422 7.253670 7.021180 45 H 6.341023 6.897344 8.601454 6.865044 4.848797 46 H 4.564511 5.031205 6.130401 4.701227 3.713344 47 H 8.288518 8.712970 10.405919 8.628126 6.867543 48 H 7.040397 7.345928 8.495964 7.042676 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623583 6.791233 0.000000 19 C 1.383666 2.782515 7.985276 0.000000 20 C 2.755071 1.390403 8.129553 2.423753 0.000000 21 C 3.491752 4.159088 6.818423 4.215556 4.791855 22 C 6.646795 7.273686 1.367406 8.001191 8.542298 23 C 2.365359 2.384783 8.629908 1.386162 1.385113 24 C 7.890910 7.762437 1.475678 9.245003 9.135364 25 C 4.666036 4.190026 7.299439 5.280017 4.851711 26 C 9.115339 9.127098 2.510762 10.481135 10.494481 27 C 8.058935 7.517313 2.482092 9.366384 8.896024 28 C 10.301875 10.113301 3.780893 11.660626 11.493869 29 C 9.375989 8.681286 3.761776 10.665399 10.048625 30 C 10.420914 9.916495 4.270238 11.746656 11.294463 31 C 11.767711 11.135093 5.705981 13.078519 12.502734 32 H 2.754500 3.835486 4.311138 3.979365 4.804533 33 H 4.136648 4.474070 3.596604 5.461205 5.726621 34 H 2.925427 4.168172 4.666864 4.207785 5.167318 35 H 4.583817 3.832196 4.100554 5.607210 4.993669 36 H 3.406234 2.990242 5.353785 4.191218 3.845355 37 H 4.579310 4.618849 4.323582 5.545387 5.575182 38 H 3.999831 2.888774 4.900287 5.050722 4.202141 39 H 3.348938 1.083056 6.579396 3.865515 2.147202 40 H 2.151803 3.864852 8.640559 1.082387 3.408843 41 H 3.838072 2.163536 8.897334 3.398483 1.083084 42 H 3.389156 4.640243 7.065918 4.039957 5.153768 43 H 7.562934 8.310615 2.211318 8.906857 9.566121 44 H 5.551193 4.730304 8.029454 6.047689 5.283370 45 H 9.255994 9.530187 2.741044 10.622076 10.870138 46 H 7.278564 6.543915 2.668203 8.543992 7.914407 47 H 11.243191 11.149543 4.656573 12.609540 12.527832 48 H 9.700014 8.750823 4.629251 10.935666 10.086053 21 22 23 24 25 21 C 0.000000 22 C 6.867604 0.000000 23 C 4.793902 8.835904 0.000000 24 C 7.817025 2.539588 9.776610 0.000000 25 C 2.088616 7.704302 5.338462 7.997317 0.000000 26 C 8.938976 3.035940 11.084369 1.399933 9.195447 27 C 7.884294 3.763271 9.710482 1.399827 7.702750 28 C 9.965329 4.416115 12.180646 2.421252 10.009209 29 C 9.027882 4.946907 10.939488 2.420815 8.652372 30 C 10.006997 5.211785 12.117222 2.794780 9.764386 31 C 11.236796 6.623737 13.388199 4.230547 10.841752 32 H 4.831090 4.224016 4.836644 5.693119 5.969594 33 H 3.243406 3.829502 6.113355 4.585548 3.882362 34 H 2.647157 4.489169 5.156180 5.921532 4.135070 35 H 6.336587 4.874080 5.750351 4.904304 6.507984 36 H 6.022260 5.793400 4.349348 6.405498 6.493222 37 H 6.910321 4.662606 5.961437 5.391948 7.551026 38 H 3.710286 5.646803 5.099111 5.568622 3.194224 39 H 4.615838 7.252679 3.371003 7.380108 4.214239 40 H 4.697741 8.506251 2.160709 9.964712 6.002136 41 H 5.603652 9.413103 2.143075 9.806599 5.336346 42 H 1.080393 6.910516 4.872167 8.184719 3.148067 43 H 7.604662 1.079786 9.805186 2.944074 8.506703 44 H 3.132450 8.545010 5.901567 8.591548 1.080254 45 H 9.156182 2.749302 11.340011 2.161333 9.637419 46 H 7.197639 4.021168 8.793297 2.144979 6.899010 47 H 10.865010 5.081478 13.177751 3.404591 10.970304 48 H 9.296416 5.885196 11.079637 3.404221 8.682629 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140806 8.074821 7.519128 8.387942 33 H 5.726483 4.789519 6.796220 6.025006 6.925630 34 H 6.986991 6.324515 8.191604 7.632510 8.477401 35 H 6.201692 4.737545 7.149398 5.917432 7.029269 36 H 7.666859 6.402978 8.731526 7.639927 8.721936 37 H 6.497224 5.641538 7.608490 6.888025 7.781204 38 H 6.926346 5.151286 7.762800 6.223341 7.459301 39 H 8.772873 6.957410 9.651414 8.028823 9.322663 40 H 11.143018 10.193595 12.371242 11.519810 12.545812 41 H 11.188290 9.440399 12.115186 10.514609 11.810781 42 H 9.238862 8.418553 10.348212 9.620558 10.522988 43 H 2.934096 4.300162 4.263566 5.301774 5.288123 44 H 9.792645 8.146964 10.498732 8.976906 10.127209 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147884 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238686 3.322202 0.000000 34 H 9.841001 2.599022 1.779351 0.000000 35 H 8.278148 3.058740 4.261117 4.720134 0.000000 36 H 10.008272 2.496809 4.737949 4.537816 1.776506 37 H 9.099721 2.478568 4.893222 4.857085 1.774729 38 H 8.624272 4.034607 2.557304 3.475647 3.466690 39 H 10.472440 4.285709 4.507765 4.622783 3.501492 40 H 13.904326 4.514567 6.141126 4.681947 6.487695 41 H 12.955644 5.777861 6.575292 6.168812 5.545202 42 H 11.801532 4.751545 3.639206 2.544055 6.733990 43 H 6.629019 5.160645 4.661184 5.263392 5.932398 44 H 11.108811 6.907177 4.771608 5.186596 7.116736 45 H 4.584772 6.835423 5.986980 7.042439 6.638837 46 H 4.601056 5.573718 4.243881 5.789888 3.927051 47 H 2.673484 8.952192 7.713040 9.051011 8.152396 48 H 2.675298 8.048724 6.475242 8.136738 6.159147 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969458 4.807584 0.000000 39 H 3.114193 4.662202 2.413474 0.000000 40 H 5.007811 6.207909 6.026123 4.947821 0.000000 41 H 4.500219 6.268653 4.752596 2.497633 4.296163 42 H 6.248679 7.041147 4.525511 5.267147 4.289690 43 H 6.833331 5.630712 6.634501 8.310799 9.344188 44 H 7.180124 8.307857 3.719391 4.592594 6.800067 45 H 7.953065 6.665718 7.481916 9.286310 11.196320 46 H 5.601858 5.076284 4.192822 5.928589 9.423358 47 H 9.703380 8.498846 8.809607 10.713119 13.283098 48 H 7.904876 7.330871 6.277385 7.993179 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055515 0.000000 43 H 10.456076 7.579684 0.000000 44 H 5.570298 4.163439 9.350210 0.000000 45 H 11.633143 9.333753 2.299872 10.316054 0.000000 46 H 8.415282 7.800383 4.763202 7.314293 4.292755 47 H 13.169182 11.201615 4.722875 11.469432 2.457479 48 H 10.449416 9.982961 6.317879 8.883974 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833006 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6413231319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5991521645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 0.000000021 -0.000001709 -0.000001275 2 9 -0.000000005 -0.000001286 -0.000000394 3 9 -0.000000164 0.000000897 -0.000000250 4 8 -0.000000020 0.000000606 0.000000227 5 7 0.000000168 -0.000000475 0.000002058 6 7 0.000000146 -0.000000219 -0.000000691 7 7 -0.000000277 0.000000319 0.000001935 8 7 0.000000184 -0.000000498 0.000002539 9 7 -0.000000159 0.000001146 0.000000408 10 6 0.000000118 -0.000000097 -0.000000003 11 6 0.000000045 -0.000000161 -0.000001169 12 6 0.000000144 -0.000000787 0.000000698 13 6 -0.000000008 0.000000287 -0.000000315 14 6 -0.000000090 0.000000622 -0.000001687 15 6 0.000000121 -0.000000598 -0.000000874 16 6 -0.000000006 -0.000000514 -0.000000135 17 6 -0.000000036 0.000001341 0.000000160 18 6 -0.000000116 -0.000000602 -0.000000844 19 6 -0.000000068 -0.000000142 -0.000000431 20 6 -0.000000268 0.000001388 0.000000059 21 6 0.000000009 -0.000001052 0.000001728 22 6 0.000000286 -0.000001906 -0.000000948 23 6 0.000000226 0.000000857 -0.000000183 24 6 0.000000040 -0.000000303 -0.000000520 25 6 -0.000000161 0.000000607 0.000003018 26 6 0.000000099 -0.000000841 -0.000000791 27 6 -0.000000084 0.000000526 -0.000000082 28 6 -0.000000118 -0.000000466 -0.000000483 29 6 0.000000014 0.000000904 0.000000178 30 6 0.000000015 0.000000482 -0.000000109 31 6 0.000000006 0.000000889 0.000000089 32 1 0.000000084 -0.000000814 -0.000001278 33 1 0.000000094 -0.000000781 0.000000852 34 1 0.000000086 -0.000001358 0.000000462 35 1 -0.000000062 0.000001189 -0.000001446 36 1 -0.000000090 0.000000931 -0.000001757 37 1 -0.000000014 0.000000385 -0.000002427 38 1 -0.000000152 0.000000969 0.000001026 39 1 -0.000000089 0.000001766 0.000000199 40 1 0.000000086 -0.000000757 -0.000000504 41 1 -0.000000142 0.000002167 0.000000136 42 1 0.000000078 -0.000001540 0.000001774 43 1 0.000000171 -0.000002316 -0.000001033 44 1 -0.000000057 0.000000831 0.000003354 45 1 0.000000110 -0.000001605 -0.000000977 46 1 -0.000000110 0.000000916 -0.000000062 47 1 0.000000072 -0.000000858 -0.000000590 48 1 -0.000000130 0.000001659 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003354 RMS 0.000000924 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 0.000000076 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -2.36D-11 DEPred=-1.65D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-6.47576437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -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 0.000008 0.000004 NO Predicted change in Energy=-8.163009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716872 2.594894 2 9 0 -3.549008 -0.961894 1.776665 3 9 0 -6.994116 -0.947348 -1.385851 4 8 0 -0.814751 0.224921 -1.275979 5 7 0 -2.101896 2.015405 0.698678 6 7 0 1.550927 -1.060919 0.252292 7 7 0 -1.836185 2.723540 -0.423189 8 7 0 -3.642094 3.569128 0.631578 9 7 0 8.616245 1.014768 -1.665539 10 6 0 -1.510494 -0.227563 -0.142386 11 6 0 -0.881038 -1.589889 0.279219 12 6 0 -1.350828 0.812436 0.994242 13 6 0 -2.997673 -0.432036 -0.467441 14 6 0 -0.814497 -2.562929 -0.902289 15 6 0 0.484312 -1.420837 0.894333 16 6 0 -3.942818 -0.785187 0.493559 17 6 0 -3.470379 -0.263531 -1.768781 18 6 0 2.651575 -0.990973 1.079625 19 6 0 -5.287140 -0.963908 0.218992 20 6 0 -4.810646 -0.433403 -2.097491 21 6 0 -3.185550 2.525984 1.302924 22 6 0 2.407049 -1.309683 2.386694 23 6 0 -5.697946 -0.780522 -1.092134 24 6 0 3.945296 -0.575424 0.504097 25 6 0 -2.786446 3.642796 -0.416309 26 6 0 5.143790 -0.717367 1.213518 27 6 0 3.978001 -0.023369 -0.781858 28 6 0 6.346647 -0.308196 0.660816 29 6 0 5.176103 0.387219 -1.344896 30 6 0 6.366440 0.247984 -0.623223 31 6 0 7.610789 0.671986 -1.200503 32 1 0 -1.537709 -2.008211 1.047575 33 1 0 -0.294330 1.072312 1.085255 34 1 0 -1.710220 0.424357 1.946358 35 1 0 -0.148922 -2.172588 -1.672745 36 1 0 -1.807665 -2.710414 -1.333201 37 1 0 -0.435149 -3.531228 -0.567378 38 1 0 -0.997090 1.175207 -1.371440 39 1 0 -2.754337 0.001196 -2.537036 40 1 0 -5.985196 -1.234273 1.000774 41 1 0 -5.166159 -0.300241 -3.111863 42 1 0 -3.593508 2.113620 2.214393 43 1 0 3.090657 -1.315295 3.222508 44 1 0 -2.856886 4.391240 -1.192079 45 1 0 5.146232 -1.162934 2.202315 46 1 0 3.049895 0.079730 -1.331650 47 1 0 7.271345 -0.422561 1.214919 48 1 0 5.194714 0.816582 -2.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443015 0.000000 3 F 8.743273 4.676589 0.000000 4 O 4.605403 4.266535 6.290536 0.000000 5 N 5.066728 3.481451 6.087445 2.960042 0.000000 6 N 2.560455 5.323800 8.701389 3.096034 4.796473 7 N 5.960380 4.621206 6.403624 2.830844 1.353013 8 N 7.148898 4.674404 5.975335 4.776648 2.188782 9 N 9.351761 12.796458 15.735676 9.472028 11.021314 10 C 3.851077 2.894397 5.668722 1.404931 2.467398 11 C 2.836571 3.123265 6.368285 2.390934 3.829437 12 C 3.658204 2.931284 6.372471 2.405505 1.448654 13 C 5.009061 2.370808 4.132866 2.418775 2.855209 14 C 3.924389 4.149416 6.405593 2.812783 5.018131 15 C 1.746808 4.154132 7.832645 3.017671 4.305173 16 C 5.227560 1.353762 3.587325 3.733146 3.357734 17 C 6.243759 3.614426 3.609843 2.744776 3.626934 18 C 2.535818 6.239706 9.955894 4.363792 5.637279 19 C 6.533468 2.333978 2.342982 4.863179 4.387731 20 C 7.389971 4.108542 2.353320 4.132245 4.599190 21 C 5.931050 3.538619 5.813666 4.191219 1.341681 22 C 1.716823 5.997308 10.136335 5.113724 5.851171 23 C 7.488396 3.588988 1.339461 4.989019 4.894466 24 C 3.983694 7.611397 11.107699 5.144635 6.581701 25 C 7.093364 5.156918 6.301898 4.038377 2.088110 26 C 4.710918 8.714451 12.415248 6.526079 7.760997 27 C 4.967476 8.005169 11.027507 4.824550 6.581318 28 C 6.084588 9.979801 13.511970 7.437810 8.762331 29 C 6.286457 9.364390 12.243243 5.993449 7.732818 30 C 6.762837 10.273236 13.435583 7.210834 8.751224 31 C 8.194578 11.665083 14.695573 8.437730 9.987388 32 H 2.779034 2.381527 6.067897 3.302794 4.077931 33 H 3.339746 3.899868 7.421087 2.562096 2.075130 34 H 3.327050 2.309032 6.395682 3.350387 2.059503 35 H 4.385493 4.992473 6.959900 2.519683 5.193943 36 H 4.792730 3.969995 5.478180 3.099249 5.152522 37 H 3.834292 4.668204 7.096928 3.841206 5.928414 38 H 5.211155 4.581490 6.361586 0.972319 2.492372 39 H 6.448618 4.490774 4.494517 2.324287 3.866854 40 H 6.940275 2.571228 2.606956 5.834925 5.072641 41 H 8.342756 5.191402 2.596015 4.751948 5.410374 42 H 5.805440 3.106827 5.821977 4.844726 2.128836 43 H 2.454235 6.804448 11.093918 6.153118 6.665276 44 H 8.042147 6.160237 6.756830 4.640644 3.128828 45 H 4.446119 8.707973 12.661338 7.039744 8.055938 46 H 4.891284 7.368319 10.096534 3.867774 5.866006 47 H 6.788082 10.848339 14.510092 8.485797 9.698857 48 H 7.106960 9.826707 12.352724 6.131581 7.994526 6 7 8 9 10 6 N 0.000000 7 N 5.123566 0.000000 8 N 6.967687 2.255850 0.000000 9 N 7.609551 10.663800 12.730608 0.000000 10 C 3.197273 2.982270 4.422397 10.315727 0.000000 11 C 2.488973 4.473405 5.862000 10.038162 1.558814 12 C 3.532722 2.428375 3.602885 10.317844 1.548875 13 C 4.647932 3.362837 4.199099 11.764853 1.535959 14 C 3.030565 5.405565 6.924606 10.115402 2.552606 15 C 1.295926 4.929141 6.480434 8.866422 2.545181 16 C 5.505948 4.193983 4.366869 12.869794 2.575183 17 C 5.471204 3.661121 4.525537 12.154472 2.547077 18 C 1.378694 6.016314 7.784955 6.865582 4.404421 19 C 6.838836 5.091047 4.839919 14.169359 3.864693 20 C 6.810643 4.649408 4.983331 13.511668 3.841329 21 C 6.033566 2.199837 1.321850 12.262867 3.532245 22 C 2.313115 6.493640 7.967143 7.770314 4.786896 23 C 7.377823 5.257295 5.110496 14.437726 4.329265 24 C 2.456036 6.720755 8.646505 5.390158 5.504961 25 C 6.433100 1.322148 1.354853 11.768113 4.084454 26 C 3.735056 7.952276 9.793082 4.831895 6.808662 27 C 2.834901 6.440412 8.542230 4.834452 5.529395 28 C 4.871593 8.793476 10.714917 3.509022 7.898501 29 C 4.217821 7.448498 9.580793 3.511582 6.821626 30 C 5.066451 8.570382 10.619570 2.595381 7.905912 31 C 6.468037 9.698371 11.763389 1.159612 9.226408 32 H 3.327087 4.964041 5.975634 10.936278 2.141835 33 H 2.940999 2.716482 4.200886 9.325692 2.162368 34 H 3.963708 3.304068 3.917955 10.955832 2.197212 35 H 2.798404 5.327318 7.104890 9.326706 2.824713 36 H 4.063836 5.509700 6.830677 11.074535 2.769639 37 H 3.273956 6.411382 7.882706 10.188218 3.500170 38 H 3.758876 2.000149 4.091331 9.619171 1.934404 39 H 5.238677 3.566863 4.853696 11.448886 2.708103 40 H 7.575185 5.908152 5.357154 15.012312 4.726863 41 H 7.550855 5.240320 5.595368 13.920336 4.710303 42 H 6.355529 3.227542 2.150854 12.858437 3.921031 43 H 3.355244 7.340100 8.712087 7.736557 5.803126 44 H 7.158286 2.101011 2.148986 11.969021 4.924223 45 H 4.091359 8.411427 10.104173 5.634152 7.119309 46 H 2.461068 5.629282 7.798262 5.654204 4.722916 47 H 5.835866 9.773865 11.635163 3.488798 8.888251 48 H 4.850070 7.532923 9.720962 3.493038 7.133051 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525524 2.529294 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892270 3.867348 2.493819 0.000000 16 C 3.173009 3.085692 1.393390 3.859423 4.490451 17 C 3.557838 3.644790 1.394750 3.618251 4.906232 18 C 3.671335 4.390762 5.883861 4.291000 2.217237 19 C 4.450755 4.387592 2.448620 4.880438 5.828768 20 C 4.735824 4.804297 2.438019 4.683224 6.161381 21 C 4.826920 2.529375 3.452444 6.031740 5.404834 22 C 3.915543 4.534749 6.174737 4.771415 2.436475 23 C 5.073292 5.078181 2.793414 5.202027 6.525058 24 C 4.936922 5.496846 7.012080 5.346375 3.584050 25 C 5.612071 3.472981 4.080623 6.529608 6.168957 26 C 6.158957 6.675959 8.318080 6.586647 4.723079 27 C 5.214415 5.678866 6.994705 5.425118 4.119271 28 C 7.350359 7.785763 9.413003 7.668710 5.971555 29 C 6.575383 6.946452 8.261460 6.692277 5.504191 30 C 7.531143 7.905126 9.390064 7.716539 6.299791 31 C 8.911609 9.227524 10.690917 9.029898 7.717183 32 H 1.093884 2.827334 2.628896 2.152375 2.111176 33 H 2.842751 1.091791 3.461502 4.175630 2.618879 34 H 2.743006 1.089171 2.866595 4.223859 3.054090 35 H 2.164646 4.179445 3.549318 1.090393 2.748819 36 H 2.171201 4.246901 2.712318 1.092620 3.446459 37 H 2.164334 4.705799 4.022625 1.092554 2.726860 38 H 3.222405 2.419335 2.720804 3.771883 3.750696 39 H 3.737926 3.885598 2.128408 3.606953 4.928014 40 H 5.167160 5.066205 3.424111 5.667725 6.473074 41 H 5.614703 5.714446 3.422377 5.379491 7.016635 42 H 4.981804 2.865565 3.745346 6.269507 5.555498 43 H 4.951031 5.405478 7.173816 5.815563 3.496365 44 H 6.468586 4.456013 4.879438 7.253675 7.021180 45 H 6.341023 6.897341 8.601454 6.865046 4.848797 46 H 4.564511 5.031202 6.130403 4.701226 3.713343 47 H 8.288518 8.712966 10.405919 8.628127 6.867542 48 H 7.040396 7.345923 8.495966 7.042676 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791237 0.000000 19 C 1.383666 2.782515 7.985275 0.000000 20 C 2.755072 1.390404 8.129556 2.423753 0.000000 21 C 3.491758 4.159073 6.818422 4.215558 4.791840 22 C 6.646793 7.273689 1.367406 8.001190 8.542301 23 C 2.365359 2.384783 8.629909 1.386162 1.385113 24 C 7.890909 7.762440 1.475678 9.245003 9.135368 25 C 4.666057 4.190029 7.299432 5.280038 4.851717 26 C 9.115337 9.127101 2.510761 10.481134 10.494484 27 C 8.058935 7.517317 2.482092 9.366385 8.896029 28 C 10.301873 10.113305 3.780892 11.660625 11.493873 29 C 9.375989 8.681291 3.761776 10.665400 10.048631 30 C 10.420914 9.916499 4.270238 11.746657 11.294468 31 C 11.767711 11.135098 5.705981 13.078520 12.502740 32 H 2.754500 3.835489 4.311137 3.979366 4.804537 33 H 4.136650 4.474068 3.596600 5.461205 5.726619 34 H 2.925425 4.168165 4.666866 4.207782 5.167311 35 H 4.583819 3.832205 4.100553 5.607215 4.993680 36 H 3.406234 2.990248 5.353786 4.191222 3.845363 37 H 4.579309 4.618856 4.323584 5.545388 5.575189 38 H 3.999834 2.888772 4.900286 5.050724 4.202140 39 H 3.348938 1.083057 6.579401 3.865515 2.147202 40 H 2.151803 3.864852 8.640557 1.082387 3.408843 41 H 3.838072 2.163536 8.897338 3.398482 1.083084 42 H 3.389154 4.640224 7.065922 4.039949 5.153746 43 H 7.562932 8.310617 2.211318 8.906855 9.566123 44 H 5.551218 4.730313 8.029445 6.047716 5.283383 45 H 9.255991 9.530190 2.741044 10.622073 10.870141 46 H 7.278564 6.543920 2.668203 8.543994 7.914412 47 H 11.243189 11.149546 4.656573 12.609539 12.527836 48 H 9.700015 8.750828 4.629251 10.935668 10.086059 21 22 23 24 25 21 C 0.000000 22 C 6.867610 0.000000 23 C 4.793894 8.835904 0.000000 24 C 7.817021 2.539588 9.776612 0.000000 25 C 2.088616 7.704302 5.338476 7.997305 0.000000 26 C 8.938972 3.035939 11.084370 1.399933 9.195434 27 C 7.884287 3.763271 9.710485 1.399827 7.702736 28 C 9.965323 4.416114 12.180647 2.421252 10.009193 29 C 9.027874 4.946908 10.939491 2.420815 8.652356 30 C 10.006990 5.211785 12.117224 2.794780 9.764369 31 C 11.236787 6.623737 13.388202 4.230548 10.841733 32 H 4.831098 4.224015 4.836646 5.693118 5.969605 33 H 3.243408 3.829502 6.113354 4.585543 3.882361 34 H 2.647158 4.489175 5.156174 5.921531 4.135071 35 H 6.336584 4.874078 5.750359 4.904304 6.507985 36 H 6.022258 5.793400 4.349355 6.405498 6.493227 37 H 6.910322 4.662607 5.961441 5.391951 7.551030 38 H 3.710280 5.646805 5.099112 5.568619 3.194225 39 H 4.615819 7.252684 3.371002 7.380113 4.214234 40 H 4.697749 8.506248 2.160709 9.964710 6.002160 41 H 5.603633 9.413106 2.143075 9.806605 5.336346 42 H 1.080393 6.910526 4.872150 8.184719 3.148066 43 H 7.604670 1.079786 9.805186 2.944074 8.506704 44 H 3.132449 8.545007 5.901588 8.591533 1.080254 45 H 9.156180 2.749301 11.340011 2.161333 9.637408 46 H 7.197633 4.021169 8.793301 2.144979 6.898998 47 H 10.865004 5.081477 13.177752 3.404590 10.970287 48 H 9.296407 5.885197 11.079641 3.404221 8.682611 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140805 8.074820 7.519128 8.387941 33 H 5.726477 4.789514 6.796214 6.025000 6.925624 34 H 6.986990 6.324514 8.191603 7.632508 8.477399 35 H 6.201692 4.737544 7.149398 5.917432 7.029269 36 H 7.666859 6.402978 8.731527 7.639927 8.721937 37 H 6.497228 5.641540 7.608493 6.888027 7.781207 38 H 6.926344 5.151284 7.762797 6.223339 7.459299 39 H 8.772878 6.957416 9.651420 8.028829 9.322669 40 H 11.143015 10.193595 12.371239 11.519810 12.545811 41 H 11.188295 9.440405 12.115192 10.514617 11.810788 42 H 9.238864 8.418550 10.348211 9.620555 10.522986 43 H 2.934095 4.300163 4.263565 5.301775 5.288123 44 H 9.792629 8.146947 10.498712 8.976885 10.127187 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238680 3.322203 0.000000 34 H 9.840999 2.599030 1.779351 0.000000 35 H 8.278148 3.058740 4.261113 4.720135 0.000000 36 H 10.008272 2.496810 4.737946 4.537818 1.776506 37 H 9.099724 2.478567 4.893221 4.857090 1.774729 38 H 8.624270 4.034606 2.557305 3.475645 3.466685 39 H 10.472446 4.285712 4.507762 4.622776 3.501503 40 H 13.904325 4.514567 6.141127 4.681945 6.487699 41 H 12.955652 5.777865 6.575289 6.168804 5.545215 42 H 11.801529 4.751553 3.639210 2.544057 6.733988 43 H 6.629020 5.160644 4.661186 5.263399 5.932396 44 H 11.108787 6.907188 4.771607 5.186597 7.116738 45 H 4.584772 6.835422 5.986975 7.042439 6.638837 46 H 4.601056 5.573717 4.243877 5.789888 3.927049 47 H 2.673484 8.952191 7.713034 9.051010 8.152396 48 H 2.675298 8.048724 6.475237 8.136736 6.159146 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969451 4.807580 0.000000 39 H 3.114199 4.662210 2.413469 0.000000 40 H 5.007814 6.207908 6.026126 4.947820 0.000000 41 H 4.500228 6.268662 4.752595 2.497633 4.296163 42 H 6.248677 7.041150 4.525506 5.267126 4.289689 43 H 6.833330 5.630711 6.634503 8.310803 9.344185 44 H 7.180131 8.307862 3.719393 4.592594 6.800098 45 H 7.953066 6.665721 7.481914 9.286315 11.196316 46 H 5.601856 5.076285 4.192820 5.928595 9.423358 47 H 9.703381 8.498850 8.809604 10.713124 13.283095 48 H 7.904875 7.330872 6.277382 7.993186 11.847298 41 42 43 44 45 41 H 0.000000 42 H 6.055490 0.000000 43 H 10.456079 7.579698 0.000000 44 H 5.570306 4.163438 9.350208 0.000000 45 H 11.633148 9.333757 2.299869 10.316039 0.000000 46 H 8.415289 7.800380 4.763204 7.314278 4.292755 47 H 13.169187 11.201615 4.722874 11.469411 2.457479 48 H 10.449423 9.982956 6.317880 8.883953 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833004 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410080388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988370924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 2 cycles NFock= 2 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 0.000000139 -0.000002017 -0.000001097 2 9 0.000000164 -0.000001241 -0.000000387 3 9 0.000000011 0.000000953 -0.000000260 4 8 -0.000000050 0.000001157 0.000000399 5 7 -0.000000076 -0.000000767 0.000001392 6 7 -0.000000069 -0.000000237 -0.000000666 7 7 0.000000322 0.000000386 0.000001908 8 7 0.000000224 -0.000000602 0.000002807 9 7 -0.000000007 0.000001183 0.000000272 10 6 0.000000014 0.000000083 -0.000000202 11 6 0.000000028 -0.000000265 -0.000000903 12 6 0.000000082 -0.000000780 0.000000730 13 6 0.000000006 0.000000426 0.000000109 14 6 -0.000000014 0.000000630 -0.000001675 15 6 0.000000093 -0.000000559 -0.000001117 16 6 -0.000000069 -0.000000281 -0.000000364 17 6 -0.000000192 0.000001144 -0.000000060 18 6 0.000000117 -0.000000938 -0.000000897 19 6 0.000000032 -0.000000147 -0.000000345 20 6 -0.000000066 0.000001404 0.000000029 21 6 -0.000000089 -0.000000464 0.000002285 22 6 0.000000059 -0.000001438 -0.000000982 23 6 -0.000000116 0.000000674 -0.000000214 24 6 0.000000042 -0.000000441 -0.000000502 25 6 -0.000000386 0.000000017 0.000002832 26 6 0.000000010 -0.000000817 -0.000000655 27 6 -0.000000024 0.000000520 -0.000000152 28 6 0.000000128 -0.000000505 -0.000000489 29 6 -0.000000084 0.000000994 0.000000031 30 6 0.000000019 0.000000412 -0.000000108 31 6 -0.000000218 0.000000838 0.000000275 32 1 -0.000000003 -0.000000730 -0.000001252 33 1 0.000000044 -0.000000732 0.000000832 34 1 0.000000082 -0.000001441 0.000000486 35 1 -0.000000104 0.000001152 -0.000001469 36 1 -0.000000065 0.000000907 -0.000001746 37 1 -0.000000009 0.000000394 -0.000002399 38 1 -0.000000016 0.000000957 0.000000889 39 1 -0.000000153 0.000001720 0.000000198 40 1 0.000000044 -0.000000714 -0.000000500 41 1 -0.000000140 0.000002132 0.000000116 42 1 0.000000161 -0.000001660 0.000001780 43 1 0.000000163 -0.000002251 -0.000000980 44 1 -0.000000049 0.000000718 0.000003309 45 1 0.000000128 -0.000001535 -0.000001046 46 1 -0.000000046 0.000000974 0.000000002 47 1 0.000000055 -0.000000867 -0.000000613 48 1 -0.000000120 0.000001656 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000000917 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 0.000000082 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= 5.00D-12 DEPred=-8.16D-12 R=-6.13D-01 Trust test=-6.13D-01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.58848157D-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= 2.96486169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 -0.00000 0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 0.00000 -0.00000 -0.00000 2.49793 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 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0.00000 0.00000 0.00000 0.02599 D103 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D104 -3.11742 -0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13486 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D119 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.341706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752261 -1.716851 2.594897 2 9 0 -3.549022 -0.961839 1.776662 3 9 0 -6.994098 -0.947380 -1.385889 4 8 0 -0.814745 0.224948 -1.275971 5 7 0 -2.101917 2.015410 0.698697 6 7 0 1.550930 -1.060910 0.252292 7 7 0 -1.836238 2.723542 -0.423180 8 7 0 -3.642131 3.569117 0.631628 9 7 0 8.616261 1.014723 -1.665551 10 6 0 -1.510492 -0.227544 -0.142384 11 6 0 -0.881036 -1.589871 0.279221 12 6 0 -1.350829 0.812450 0.994249 13 6 0 -2.997668 -0.432022 -0.467448 14 6 0 -0.814497 -2.562914 -0.902284 15 6 0 0.484315 -1.420820 0.894335 16 6 0 -3.942821 -0.785158 0.493549 17 6 0 -3.470361 -0.263552 -1.768797 18 6 0 2.651579 -0.990965 1.079624 19 6 0 -5.287140 -0.963892 0.218973 20 6 0 -4.810623 -0.433440 -2.097518 21 6 0 -3.185559 2.525982 1.302969 22 6 0 2.407052 -1.309664 2.386695 23 6 0 -5.697933 -0.780540 -1.092162 24 6 0 3.945303 -0.575427 0.504095 25 6 0 -2.786511 3.642786 -0.416282 26 6 0 5.143797 -0.717385 1.213511 27 6 0 3.978010 -0.023367 -0.781858 28 6 0 6.346657 -0.308224 0.660807 29 6 0 5.176114 0.387212 -1.344899 30 6 0 6.366452 0.247961 -0.623230 31 6 0 7.610802 0.671952 -1.200512 32 1 0 -1.537710 -2.008188 1.047578 33 1 0 -0.294333 1.072339 1.085252 34 1 0 -1.710207 0.424362 1.946366 35 1 0 -0.148927 -2.172573 -1.672744 36 1 0 -1.807666 -2.710405 -1.333191 37 1 0 -0.435143 -3.531210 -0.567372 38 1 0 -0.997101 1.175230 -1.371437 39 1 0 -2.754313 0.001160 -2.537051 40 1 0 -5.985203 -1.234243 1.000754 41 1 0 -5.166126 -0.300306 -3.111896 42 1 0 -3.593489 2.113616 2.214450 43 1 0 3.090659 -1.315274 3.222510 44 1 0 -2.856979 4.391224 -1.192055 45 1 0 5.146239 -1.162956 2.202306 46 1 0 3.049903 0.079745 -1.331647 47 1 0 7.271356 -0.422602 1.214905 48 1 0 5.194725 0.816580 -2.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443037 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605400 4.266533 6.290536 0.000000 5 N 5.066722 3.481398 6.087451 2.960048 0.000000 6 N 2.560455 5.323817 8.701382 3.096036 4.796490 7 N 5.960387 4.621143 6.403593 2.830844 1.353013 8 N 7.148885 4.674327 5.975350 4.776663 2.188781 9 N 9.351760 12.796473 15.735672 9.472032 11.021360 10 C 3.851077 2.894397 5.668722 1.404931 2.467396 11 C 2.836571 3.123284 6.368274 2.390938 3.829433 12 C 3.658199 2.931266 6.372484 2.405503 1.448654 13 C 5.009062 2.370808 4.132866 2.418775 2.855204 14 C 3.924389 4.149436 6.405568 2.812794 5.018131 15 C 1.746809 4.154150 7.832639 3.017670 4.305176 16 C 5.227571 1.353762 3.587325 3.733146 3.357707 17 C 6.243752 3.614425 3.609843 2.744778 3.626959 18 C 2.535818 6.239724 9.955890 4.363791 5.637297 19 C 6.533477 2.333978 2.342982 4.863179 4.387712 20 C 7.389965 4.108542 2.353320 4.132246 4.599214 21 C 5.931031 3.538557 5.813706 4.191236 1.341682 22 C 1.716823 5.997327 10.136334 5.113720 5.851175 23 C 7.488396 3.588989 1.339461 4.989020 4.894471 24 C 3.983694 7.611415 11.107695 5.144636 6.581730 25 C 7.093364 5.156840 6.301869 4.038385 2.088109 26 C 4.710918 8.714470 12.415244 6.526081 7.761029 27 C 4.967477 8.005183 11.027502 4.824552 6.581349 28 C 6.084588 9.979820 13.511967 7.437813 8.762369 29 C 6.286457 9.364404 12.243238 5.993452 7.732855 30 C 6.762837 10.273252 13.435579 7.210838 8.751264 31 C 8.194578 11.665098 14.695568 8.437734 9.987431 32 H 2.779035 2.381551 6.067887 3.302795 4.077915 33 H 3.339756 3.899862 7.421095 2.562084 2.075130 34 H 3.327030 2.309024 6.395710 3.350385 2.059503 35 H 4.385497 4.992487 6.959867 2.519692 5.193949 36 H 4.792729 3.970012 5.478149 3.099268 5.152522 37 H 3.834289 4.668234 7.096904 3.841215 5.928411 38 H 5.211161 4.581473 6.361577 0.972319 2.492384 39 H 6.448605 4.490774 4.494517 2.324291 3.866896 40 H 6.940289 2.571229 2.606957 5.834925 5.072612 41 H 8.342745 5.191402 2.596015 4.751950 5.410410 42 H 5.805408 3.106776 5.822052 4.844743 2.128836 43 H 2.454235 6.804466 11.093918 6.153113 6.665278 44 H 8.042151 6.160153 6.756776 4.640649 3.128826 45 H 4.446118 8.707995 12.661335 7.039745 8.055967 46 H 4.891284 7.368330 10.096529 3.867775 5.866032 47 H 6.788082 10.848360 14.510090 8.485800 9.698897 48 H 7.106961 9.826718 12.352720 6.131585 7.994563 6 7 8 9 10 6 N 0.000000 7 N 5.123598 0.000000 8 N 6.967706 2.255851 0.000000 9 N 7.609551 10.663878 12.730677 0.000000 10 C 3.197276 2.982259 4.422399 10.315735 0.000000 11 C 2.488973 4.473400 5.861995 10.038162 1.558814 12 C 3.532730 2.428374 3.602884 10.317865 1.548875 13 C 4.647932 3.362806 4.199097 11.764857 1.535959 14 C 3.030562 5.405563 6.924608 10.115397 2.552608 15 C 1.295926 4.929153 6.480435 8.866422 2.545181 16 C 5.505955 4.193931 4.366828 12.869803 2.575183 17 C 5.471192 3.661117 4.525582 12.154468 2.547077 18 C 1.378694 6.016352 7.784975 6.865581 4.404424 19 C 6.838839 5.090997 4.839887 14.169365 3.864693 20 C 6.810630 4.649399 4.983379 13.511661 3.841329 21 C 6.033577 2.199838 1.321850 12.262910 3.532252 22 C 2.313115 6.493663 7.967144 7.770313 4.786896 23 C 7.377817 5.257263 5.110508 14.437725 4.329266 24 C 2.456037 6.720807 8.646540 5.390157 5.504966 25 C 6.433129 1.322148 1.354853 11.768203 4.084446 26 C 3.735056 7.952335 9.793121 4.831894 6.808668 27 C 2.834903 6.440469 8.542273 4.834451 5.529400 28 C 4.871593 8.793544 10.714967 3.509022 7.898507 29 C 4.217823 7.448563 9.580846 3.511581 6.821632 30 C 5.066451 8.570452 10.619626 2.595380 7.905919 31 C 6.468037 9.698446 11.763452 1.159612 9.226415 32 H 3.327088 4.964023 5.975612 10.936279 2.141832 33 H 2.941016 2.716489 4.200884 9.325714 2.162366 34 H 3.963702 3.304068 3.917953 10.955839 2.197213 35 H 2.798405 5.327323 7.104900 9.326705 2.824712 36 H 4.063835 5.509693 6.830679 11.074533 2.769645 37 H 3.273946 6.411380 7.882704 10.188201 3.500172 38 H 3.758893 2.000154 4.091351 9.619199 1.934403 39 H 5.238659 3.566886 4.853768 11.448877 2.708104 40 H 7.575192 5.908092 5.357098 15.012321 4.726864 41 H 7.550836 5.240325 5.595441 13.920323 4.710303 42 H 6.355528 3.227543 2.150855 12.858459 3.921043 43 H 3.355244 7.340124 8.712084 7.736556 5.803125 44 H 7.158322 2.101010 2.148986 11.969135 4.924211 45 H 4.091358 8.411482 10.104206 5.634151 7.119314 46 H 2.461072 5.629329 7.798299 5.654204 4.722920 47 H 5.835865 9.773936 11.635215 3.488797 8.888258 48 H 4.850072 7.532988 9.721019 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550120 0.000000 13 C 2.525521 2.529298 0.000000 14 C 1.532056 3.908653 3.081560 0.000000 15 C 1.507025 2.892270 3.867347 2.493818 0.000000 16 C 3.173015 3.085688 1.393390 3.859427 4.490459 17 C 3.557823 3.644807 1.394751 3.618221 4.906220 18 C 3.671335 4.390770 5.883862 4.290998 2.217237 19 C 4.450756 4.387594 2.448620 4.880432 5.828772 20 C 4.735808 4.804314 2.438019 4.683190 6.161369 21 C 4.826917 2.529375 3.452459 6.031744 5.404831 22 C 3.915543 4.534748 6.174737 4.771414 2.436475 23 C 5.073283 5.078193 2.793414 5.202005 6.525053 24 C 4.936923 5.496859 7.012082 5.346372 3.584050 25 C 5.612064 3.472979 4.080597 6.529606 6.168965 26 C 6.158956 6.675975 8.318083 6.586641 4.723079 27 C 5.214417 5.678879 6.994707 5.425119 4.119272 28 C 7.350359 7.785781 9.413007 7.668703 5.971555 29 C 6.575385 6.946468 8.261463 6.692277 5.504192 30 C 7.531143 7.905144 9.390068 7.716535 6.299791 31 C 8.911609 9.227543 10.690921 9.029893 7.717183 32 H 1.093884 2.827325 2.628893 2.152375 2.111177 33 H 2.842757 1.091791 3.461502 4.175636 2.618890 34 H 2.742996 1.089171 2.866610 4.223851 3.054077 35 H 2.164646 4.179447 3.549307 1.090393 2.748822 36 H 2.171201 4.246903 2.712313 1.092620 3.446458 37 H 2.164334 4.705797 4.022621 1.092554 2.726855 38 H 3.222410 2.419339 2.720795 3.771891 3.750705 39 H 3.737905 3.885619 2.128409 3.606913 4.927996 40 H 5.167165 5.066203 3.424111 5.667726 6.473082 41 H 5.614682 5.714468 3.422377 5.379447 7.016617 42 H 4.981800 2.865563 3.745378 6.269510 5.555486 43 H 4.951031 5.405476 7.173817 5.815563 3.496365 44 H 6.468578 4.456012 4.879401 7.253670 7.021191 45 H 6.341021 6.897356 8.601457 6.865037 4.848795 46 H 4.564514 5.031211 6.130404 4.701232 3.713345 47 H 8.288517 8.712985 10.405923 8.628119 6.867542 48 H 7.040399 7.345938 8.495969 7.042678 6.136457 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623590 6.791228 0.000000 19 C 1.383666 2.782515 7.985280 0.000000 20 C 2.755071 1.390403 8.129546 2.423753 0.000000 21 C 3.491741 4.159130 6.818429 4.215556 4.791902 22 C 6.646802 7.273681 1.367406 8.001197 8.542293 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890918 7.762433 1.475678 9.245009 9.135359 25 C 4.665998 4.190039 7.299467 5.279978 4.851722 26 C 9.115348 9.127094 2.510762 10.481141 10.494476 27 C 8.058942 7.517311 2.482092 9.366389 8.896021 28 C 10.301883 10.113299 3.780892 11.660632 11.493865 29 C 9.375996 8.681285 3.761776 10.665404 10.048623 30 C 10.420922 9.916494 4.270238 11.746662 11.294460 31 C 11.767719 11.135093 5.705980 13.078525 12.502733 32 H 2.754507 3.835474 4.311138 3.979367 4.804521 33 H 4.136649 4.474076 3.596617 5.461208 5.726628 34 H 2.925437 4.168190 4.666858 4.207800 5.167340 35 H 4.583817 3.832168 4.100556 5.607203 4.993638 36 H 3.406236 2.990217 5.353785 4.191212 3.845324 37 H 4.579319 4.618826 4.323574 5.545388 5.575155 38 H 3.999820 2.888772 4.900302 5.050711 4.202138 39 H 3.348938 1.083057 6.579386 3.865514 2.147202 40 H 2.151803 3.864851 8.640567 1.082387 3.408843 41 H 3.838072 2.163535 8.897323 3.398482 1.083084 42 H 3.389163 4.640296 7.065913 4.039980 5.153832 43 H 7.562942 8.310611 2.211318 8.906863 9.566117 44 H 5.551148 4.730308 8.029489 6.047640 5.283367 45 H 9.256002 9.530182 2.741044 10.622081 10.870132 46 H 7.278570 6.543913 2.668203 8.543996 7.914404 47 H 11.243200 11.149540 4.656573 12.609547 12.527828 48 H 9.700021 8.750823 4.629251 10.935671 10.086052 21 22 23 24 25 21 C 0.000000 22 C 6.867601 0.000000 23 C 4.793931 8.835904 0.000000 24 C 7.817041 2.539588 9.776610 0.000000 25 C 2.088616 7.704320 5.338446 7.997358 0.000000 26 C 8.938993 3.035940 11.084369 1.399933 9.195494 27 C 7.884314 3.763270 9.710482 1.399827 7.702796 28 C 9.965352 4.416115 12.180646 2.421252 10.009265 29 C 9.027907 4.946907 10.939489 2.420815 8.652427 30 C 10.007024 5.211785 12.117223 2.794779 9.764446 31 C 11.236826 6.623736 13.388200 4.230547 10.841818 32 H 4.831080 4.224016 4.836638 5.693119 5.969582 33 H 3.243403 3.829514 6.113361 4.585563 3.882365 34 H 2.647156 4.489159 5.156201 5.921529 4.135069 35 H 6.336594 4.874083 5.750330 4.904306 6.507991 36 H 6.022266 5.793399 4.349328 6.405497 6.493220 37 H 6.910322 4.662601 5.961421 5.391939 7.551026 38 H 3.710301 5.646814 5.099103 5.568641 3.194237 39 H 4.615892 7.252670 3.371002 7.380100 4.214278 40 H 4.697726 8.506260 2.160709 9.964720 6.002085 41 H 5.603712 9.413093 2.143075 9.806590 5.336373 42 H 1.080393 6.910499 4.872218 8.184720 3.148067 43 H 7.604657 1.079786 9.805187 2.944074 8.506721 44 H 3.132449 8.545034 5.901537 8.591600 1.080254 45 H 9.156196 2.749303 11.340009 2.161333 9.637463 46 H 7.197656 4.021167 8.793297 2.144979 6.899050 47 H 10.865034 5.081479 13.177751 3.404590 10.970362 48 H 9.296444 5.885195 11.079638 3.404221 8.682685 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720736 3.722354 2.454245 2.455531 1.435769 32 H 6.807073 6.140807 8.074820 7.519130 8.387942 33 H 5.726502 4.789529 6.796239 6.025017 6.925646 34 H 6.986990 6.324514 8.191606 7.632510 8.477402 35 H 6.201691 4.737549 7.149397 5.917435 7.029269 36 H 7.666854 6.402982 8.731522 7.639931 8.721936 37 H 6.497210 5.641533 7.608474 6.888018 7.781192 38 H 6.926368 5.151307 7.762824 6.223364 7.459326 39 H 8.772866 6.957404 9.651408 8.028819 9.322659 40 H 11.143027 10.193602 12.371251 11.519817 12.545821 41 H 11.188280 9.440391 12.115178 10.514603 11.810775 42 H 9.238864 8.418560 10.348219 9.620570 10.522999 43 H 2.934096 4.300160 4.263566 5.301773 5.288122 44 H 9.792704 8.147021 10.498802 8.976974 10.127283 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238701 3.322206 0.000000 34 H 9.841004 2.599014 1.779351 0.000000 35 H 8.278148 3.058740 4.261120 4.720130 0.000000 36 H 10.008271 2.496807 4.737953 4.537814 1.776506 37 H 9.099708 2.478571 4.893226 4.857079 1.774729 38 H 8.624297 4.034606 2.557302 3.475650 3.466694 39 H 10.472436 4.285693 4.507772 4.622801 3.501454 40 H 13.904334 4.514574 6.141128 4.681959 6.487693 41 H 12.955638 5.777845 6.575300 6.168836 5.545162 42 H 11.801547 4.751535 3.639199 2.544052 6.733996 43 H 6.629018 5.160645 4.661195 5.263382 5.932402 44 H 11.108893 6.907163 4.771612 5.186596 7.116744 45 H 4.584772 6.835421 5.987001 7.042437 6.638834 46 H 4.601055 5.573721 4.243885 5.789885 3.927060 47 H 2.673484 8.952190 7.713061 9.051013 8.152393 48 H 2.675298 8.048727 6.475250 8.136739 6.159152 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969463 4.807587 0.000000 39 H 3.114162 4.662169 2.413481 0.000000 40 H 5.007811 6.207917 6.026110 4.947820 0.000000 41 H 4.500181 6.268616 4.752597 2.497633 4.296163 42 H 6.248688 7.041147 4.525527 5.267205 4.289699 43 H 6.833329 5.630707 6.634511 8.310791 9.344198 44 H 7.180120 8.307857 3.719401 4.592626 6.800005 45 H 7.953057 6.665701 7.481936 9.286301 11.196329 46 H 5.601867 5.076284 4.192840 5.928583 9.423364 47 H 9.703374 8.498828 8.809631 10.713113 13.283108 48 H 7.904882 7.330866 6.277406 7.993177 11.847303 41 42 43 44 45 41 H 0.000000 42 H 6.055591 0.000000 43 H 10.456068 7.579664 0.000000 44 H 5.570314 4.163439 9.350236 0.000000 45 H 11.633132 9.333751 2.299874 10.316109 0.000000 46 H 8.415275 7.800390 4.763200 7.314342 4.292755 47 H 13.169173 11.201622 4.722876 11.469505 2.457479 48 H 10.449411 9.982975 6.317877 8.884045 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629030 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6407168301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5985458548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000096 -0.000001542 -0.000001274 2 9 0.000000005 -0.000001288 -0.000000562 3 9 -0.000000242 0.000000941 -0.000000252 4 8 0.000000028 0.000000475 0.000000158 5 7 0.000000118 -0.000000249 0.000002028 6 7 0.000000143 -0.000000153 -0.000000805 7 7 -0.000000503 0.000000013 0.000002192 8 7 -0.000000134 -0.000000255 0.000002608 9 7 -0.000000297 0.000001204 0.000000447 10 6 -0.000000094 0.000000150 0.000000267 11 6 -0.000000002 -0.000000106 -0.000001167 12 6 0.000000044 -0.000000643 0.000000602 13 6 -0.000000096 0.000000224 -0.000000318 14 6 -0.000000050 0.000000622 -0.000001702 15 6 0.000000003 -0.000000861 -0.000000828 16 6 0.000000210 -0.000000401 -0.000000089 17 6 0.000000144 0.000001244 0.000000232 18 6 -0.000000063 -0.000000559 -0.000000643 19 6 -0.000000022 -0.000000236 -0.000000377 20 6 -0.000000206 0.000001485 -0.000000031 21 6 0.000000348 -0.000001540 0.000001574 22 6 0.000000254 -0.000002021 -0.000000984 23 6 0.000000110 0.000000769 -0.000000094 24 6 -0.000000007 -0.000000249 -0.000000617 25 6 0.000000206 0.000000576 0.000002942 26 6 0.000000144 -0.000000920 -0.000000832 27 6 -0.000000063 0.000000596 -0.000000056 28 6 -0.000000145 -0.000000409 -0.000000476 29 6 -0.000000030 0.000000850 0.000000190 30 6 -0.000000132 0.000000500 -0.000000051 31 6 0.000000350 0.000000823 -0.000000032 32 1 0.000000101 -0.000000819 -0.000001242 33 1 0.000000114 -0.000000899 0.000000874 34 1 0.000000104 -0.000001312 0.000000376 35 1 -0.000000046 0.000001192 -0.000001464 36 1 -0.000000065 0.000000914 -0.000001751 37 1 0.000000006 0.000000368 -0.000002421 38 1 -0.000000229 0.000000977 0.000000962 39 1 -0.000000069 0.000001859 0.000000241 40 1 0.000000076 -0.000000754 -0.000000510 41 1 -0.000000172 0.000002204 0.000000120 42 1 0.000000045 -0.000001484 0.000001747 43 1 0.000000156 -0.000002301 -0.000001068 44 1 -0.000000092 0.000000931 0.000003304 45 1 0.000000097 -0.000001599 -0.000000928 46 1 -0.000000121 0.000000875 -0.000000071 47 1 0.000000087 -0.000000837 -0.000000594 48 1 -0.000000111 0.000001646 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000000929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000092 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 4.37D-11 DEPred=-4.34D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.53236103D-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= 2.96486179D-03 Quartic linear search produced a step of -0.78485. Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 -0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 -0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 -0.00000 0.00000 2.73756 R9 2.53541 -0.00000 -0.00000 0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 -0.00000 0.00000 2.44895 R11 2.60535 -0.00000 -0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 -0.00000 0.00000 2.49793 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 -0.00000 0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 -0.00000 0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 0.00000 2.63313 R25 2.63570 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 -0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R29 2.61475 -0.00000 -0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 -0.00000 0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 0.00000 -0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R49 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 0.00000 -0.00000 0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 -0.00000 0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 -0.00000 0.00000 2.26904 A6 1.95396 -0.00000 0.00000 0.00000 0.00000 1.95396 A7 1.79100 0.00000 0.00000 -0.00000 0.00000 1.79100 A8 1.79015 -0.00000 -0.00000 0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 -0.00000 0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90909 A14 1.92251 -0.00000 -0.00000 0.00000 -0.00000 1.92251 A15 1.94338 0.00000 -0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 -0.00000 0.00000 0.00000 1.95865 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A19 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 -0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 0.00000 1.89763 A23 1.87880 -0.00000 -0.00000 -0.00000 -0.00000 1.87880 A24 1.89732 -0.00000 0.00000 -0.00000 0.00000 1.89732 A25 1.94791 -0.00000 -0.00000 0.00000 -0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 -0.00000 1.90842 A27 2.14664 -0.00000 -0.00000 0.00000 -0.00000 2.14664 A28 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A29 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A30 1.92204 -0.00000 -0.00000 0.00000 -0.00000 1.92204 A31 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A34 1.89856 -0.00000 0.00000 0.00000 0.00000 1.89856 A35 1.89322 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11451 0.00000 -0.00000 -0.00000 -0.00000 2.11451 A38 2.18293 -0.00000 0.00000 0.00000 0.00000 2.18293 A39 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 0.00000 0.00000 2.04187 A41 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A42 2.13237 -0.00000 -0.00000 0.00000 -0.00000 2.13237 A43 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 A44 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A45 2.00316 0.00000 0.00000 -0.00000 0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A49 2.11242 -0.00000 -0.00000 0.00000 -0.00000 2.11242 A50 2.12362 0.00000 0.00000 -0.00000 0.00000 2.12362 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12093 0.00000 0.00000 -0.00000 0.00000 2.12093 A53 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A54 1.92894 0.00000 0.00000 -0.00000 0.00000 1.92894 A55 2.14085 0.00000 0.00000 -0.00000 0.00000 2.14085 A56 2.21338 -0.00000 -0.00000 0.00000 -0.00000 2.21338 A57 1.92150 -0.00000 -0.00000 0.00000 -0.00000 1.92150 A58 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A59 2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08512 0.00000 0.00000 -0.00000 -0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 -0.00000 0.00000 0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00438 -0.00000 -0.00000 0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 -0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 -0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A78 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A81 2.09536 -0.00000 -0.00000 -0.00000 -0.00000 2.09536 A82 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A83 2.09512 0.00000 0.00000 -0.00000 0.00000 2.09512 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 0.00000 -0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D3 -0.00585 0.00000 0.00000 -0.00000 0.00000 -0.00585 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.83086 -0.00000 0.00001 0.00001 0.00002 -2.83084 D6 -0.74551 -0.00000 0.00002 0.00001 0.00002 -0.74548 D7 1.36990 -0.00000 0.00001 0.00001 0.00002 1.36992 D8 3.03581 0.00000 0.00000 -0.00000 -0.00000 3.03580 D9 0.01143 0.00000 0.00000 -0.00000 0.00000 0.01144 D10 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0.00000 0.00000 0.00000 0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 0.00000 -3.12982 D102 0.02599 -0.00000 -0.00000 -0.00000 -0.00000 0.02598 D103 0.00996 0.00000 0.00000 -0.00000 0.00000 0.00997 D104 -3.11742 0.00000 -0.00000 -0.00000 -0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 -0.00000 -0.00000 0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 -0.00000 0.00000 0.00000 -0.00816 D108 3.13486 -0.00000 -0.00000 0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 -0.00000 0.00000 -0.00000 -0.00497 D110 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 0.00000 0.00000 3.12262 D112 -0.01215 0.00000 0.00000 -0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 -0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D121 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D124 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 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 0.000025 0.000004 NO Predicted change in Energy=-2.190341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752256 -1.716865 2.594891 2 9 0 -3.549005 -0.961883 1.776667 3 9 0 -6.994116 -0.947359 -1.385846 4 8 0 -0.814755 0.224929 -1.275984 5 7 0 -2.101900 2.015408 0.698680 6 7 0 1.550929 -1.060915 0.252290 7 7 0 -1.836199 2.723542 -0.423191 8 7 0 -3.642107 3.569122 0.631587 9 7 0 8.616255 1.014750 -1.665536 10 6 0 -1.510495 -0.227557 -0.142390 11 6 0 -0.881036 -1.589883 0.279213 12 6 0 -1.350826 0.812441 0.994239 13 6 0 -2.997674 -0.432032 -0.467442 14 6 0 -0.814493 -2.562920 -0.902297 15 6 0 0.484313 -1.420831 0.894330 16 6 0 -3.942817 -0.785182 0.493561 17 6 0 -3.470381 -0.263534 -1.768781 18 6 0 2.651575 -0.990969 1.079624 19 6 0 -5.287139 -0.963907 0.218996 20 6 0 -4.810648 -0.433411 -2.097490 21 6 0 -3.185552 2.525982 1.302933 22 6 0 2.407047 -1.309676 2.386693 23 6 0 -5.697947 -0.780529 -1.092131 24 6 0 3.945298 -0.575424 0.504098 25 6 0 -2.786467 3.642792 -0.416306 26 6 0 5.143791 -0.717370 1.213521 27 6 0 3.978007 -0.023370 -0.781857 28 6 0 6.346651 -0.308203 0.660820 29 6 0 5.176111 0.387213 -1.344894 30 6 0 6.366447 0.247976 -0.623220 31 6 0 7.610797 0.671972 -1.200499 32 1 0 -1.537709 -2.008207 1.047567 33 1 0 -0.294328 1.072319 1.085247 34 1 0 -1.710213 0.424360 1.946356 35 1 0 -0.148912 -2.172581 -1.672748 36 1 0 -1.807659 -2.710401 -1.333215 37 1 0 -0.435151 -3.531222 -0.567386 38 1 0 -0.997094 1.175215 -1.371443 39 1 0 -2.754341 0.001191 -2.537038 40 1 0 -5.985194 -1.234270 1.000779 41 1 0 -5.166162 -0.300255 -3.111862 42 1 0 -3.593500 2.113617 2.214406 43 1 0 3.090654 -1.315288 3.222509 44 1 0 -2.856917 4.391233 -1.192077 45 1 0 5.146231 -1.162936 2.202318 46 1 0 3.049902 0.079731 -1.331651 47 1 0 7.271347 -0.422571 1.214923 48 1 0 5.194724 0.816576 -2.340192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443010 0.000000 3 F 8.743266 4.676590 0.000000 4 O 4.605406 4.266534 6.290535 0.000000 5 N 5.066723 3.481441 6.087448 2.960043 0.000000 6 N 2.560455 5.323801 8.701390 3.096042 4.796476 7 N 5.960381 4.621194 6.403619 2.830843 1.353013 8 N 7.148891 4.674385 5.975333 4.776648 2.188781 9 N 9.351761 12.796460 15.735685 9.472039 11.021328 10 C 3.851076 2.894397 5.668721 1.404932 2.467397 11 C 2.836570 3.123269 6.368282 2.390936 3.829436 12 C 3.658200 2.931281 6.372474 2.405505 1.448654 13 C 5.009057 2.370808 4.132866 2.418774 2.855208 14 C 3.924390 4.149424 6.405592 2.812783 5.018130 15 C 1.746808 4.154131 7.832642 3.017675 4.305173 16 C 5.227555 1.353762 3.587325 3.733146 3.357730 17 C 6.243755 3.614426 3.609843 2.744776 3.626938 18 C 2.535818 6.239704 9.955893 4.363799 5.637282 19 C 6.533462 2.333978 2.342982 4.863179 4.387728 20 C 7.389966 4.108542 2.353320 4.132244 4.599195 21 C 5.931040 3.538604 5.813673 4.191221 1.341681 22 C 1.716823 5.997303 10.136331 5.113729 5.851169 23 C 7.488389 3.588989 1.339461 4.989018 4.894468 24 C 3.983694 7.611397 11.107701 5.144645 6.581708 25 C 7.093363 5.156900 6.301889 4.038376 2.088110 26 C 4.710918 8.714449 12.415249 6.526089 7.761003 27 C 4.967477 8.005171 11.027514 4.824561 6.581328 28 C 6.084588 9.979800 13.511973 7.437820 8.762340 29 C 6.286457 9.364393 12.243251 5.993460 7.732830 30 C 6.762838 10.273237 13.435590 7.210846 8.751236 31 C 8.194578 11.665084 14.695581 8.437742 9.987401 32 H 2.779034 2.381532 6.067890 3.302794 4.077930 33 H 3.339747 3.899867 7.421089 2.562094 2.075131 34 H 3.327040 2.309030 6.395688 3.350387 2.059502 35 H 4.385490 4.992482 6.959907 2.519687 5.193946 36 H 4.792733 3.970008 5.478178 3.099241 5.152518 37 H 3.834296 4.668209 7.096918 3.841208 5.928413 38 H 5.211157 4.581487 6.361588 0.972319 2.492374 39 H 6.448615 4.490774 4.494517 2.324287 3.866862 40 H 6.940269 2.571228 2.606956 5.834925 5.072637 41 H 8.342751 5.191403 2.596015 4.751948 5.410381 42 H 5.805425 3.106814 5.821991 4.844728 2.128836 43 H 2.454235 6.804441 11.093912 6.153123 6.665273 44 H 8.042147 6.160217 6.756814 4.640642 3.128827 45 H 4.446118 8.707970 12.661336 7.039752 8.055942 46 H 4.891284 7.368322 10.096542 3.867785 5.866017 47 H 6.788082 10.848338 14.510095 8.485807 9.698866 48 H 7.106961 9.826711 12.352736 6.131593 7.994540 6 7 8 9 10 6 N 0.000000 7 N 5.123575 0.000000 8 N 6.967691 2.255851 0.000000 9 N 7.609551 10.663826 12.730633 0.000000 10 C 3.197276 2.982267 4.422395 10.315734 0.000000 11 C 2.488973 4.473404 5.861997 10.038162 1.558814 12 C 3.532722 2.428375 3.602884 10.317850 1.548875 13 C 4.647934 3.362831 4.199094 11.764861 1.535959 14 C 3.030563 5.405563 6.924604 10.115397 2.552607 15 C 1.295926 4.929144 6.480432 8.866422 2.545181 16 C 5.505949 4.193973 4.366856 12.869799 2.575183 17 C 5.471206 3.661119 4.525539 12.154482 2.547076 18 C 1.378694 6.016325 7.784959 6.865581 4.404423 19 C 6.838837 5.091038 4.839908 14.169365 3.864693 20 C 6.810645 4.649406 4.983334 13.511679 3.841328 21 C 6.033566 2.199837 1.321850 12.262882 3.532244 22 C 2.313115 6.493646 7.967140 7.770314 4.786896 23 C 7.377823 5.257289 5.110493 14.437735 4.329265 24 C 2.456036 6.720771 8.646515 5.390158 5.504965 25 C 6.433108 1.322148 1.354852 11.768146 4.084450 26 C 3.735057 7.952293 9.793092 4.831895 6.808666 27 C 2.834902 6.440432 8.542246 4.834451 5.529400 28 C 4.871593 8.793497 10.714932 3.509022 7.898505 29 C 4.217822 7.448521 9.580813 3.511581 6.821632 30 C 5.066451 8.570405 10.619590 2.595381 7.905918 31 C 6.468037 9.698396 11.763412 1.159612 9.226414 32 H 3.327087 4.964038 5.975628 10.936278 2.141834 33 H 2.940999 2.716485 4.200887 9.325696 2.162367 34 H 3.963703 3.304068 3.917953 10.955832 2.197212 35 H 2.798398 5.327321 7.104894 9.326697 2.824716 36 H 4.063833 5.509691 6.830670 11.074527 2.769636 37 H 3.273958 6.411381 7.882701 10.188216 3.500170 38 H 3.758883 2.000149 4.091333 9.619185 1.934405 39 H 5.238680 3.566866 4.853704 11.448898 2.708103 40 H 7.575186 5.908141 5.357139 15.012316 4.726864 41 H 7.550856 5.240320 5.595376 13.920349 4.710303 42 H 6.355525 3.227543 2.150854 12.858444 3.921032 43 H 3.355244 7.340106 8.712083 7.736558 5.803126 44 H 7.158297 2.101010 2.148986 11.969063 4.924217 45 H 4.091359 8.411441 10.104180 5.634152 7.119311 46 H 2.461069 5.629300 7.798277 5.654204 4.722922 47 H 5.835866 9.773886 11.635178 3.488798 8.888255 48 H 4.850070 7.532948 9.720986 3.493037 7.133058 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908652 3.081568 0.000000 15 C 1.507025 2.892268 3.867347 2.493819 0.000000 16 C 3.173010 3.085692 1.393390 3.859428 4.490450 17 C 3.557835 3.644793 1.394750 3.618247 4.906231 18 C 3.671335 4.390762 5.883862 4.290999 2.217237 19 C 4.450755 4.387593 2.448620 4.880441 5.828766 20 C 4.735820 4.804301 2.438019 4.683220 6.161379 21 C 4.826918 2.529375 3.452444 6.031740 5.404831 22 C 3.915543 4.534745 6.174735 4.771415 2.436475 23 C 5.073290 5.078184 2.793414 5.202026 6.525055 24 C 4.936923 5.496848 7.012083 5.346373 3.584050 25 C 5.612067 3.472980 4.080614 6.529604 6.168958 26 C 6.158957 6.675960 8.318083 6.586645 4.723079 27 C 5.214416 5.678869 6.994711 5.425116 4.119272 28 C 7.350359 7.785766 9.413007 7.668707 5.971555 29 C 6.575384 6.946457 8.261468 6.692273 5.504191 30 C 7.531143 7.905130 9.390071 7.716535 6.299791 31 C 8.911609 9.227529 10.690924 9.029893 7.717183 32 H 1.093884 2.827335 2.628893 2.152375 2.111176 33 H 2.842752 1.091791 3.461502 4.175628 2.618879 34 H 2.743004 1.089171 2.866598 4.223858 3.054084 35 H 2.164646 4.179446 3.549326 1.090393 2.748816 36 H 2.171201 4.246899 2.712317 1.092620 3.446459 37 H 2.164334 4.705798 4.022622 1.092554 2.726862 38 H 3.222406 2.419335 2.720805 3.771882 3.750699 39 H 3.737922 3.885601 2.128408 3.606946 4.928013 40 H 5.167160 5.066206 3.424111 5.667730 6.473072 41 H 5.614698 5.714451 3.422377 5.379485 7.016632 42 H 4.981801 2.865564 3.745350 6.269507 5.555491 43 H 4.951031 5.405474 7.173814 5.815564 3.496365 44 H 6.468582 4.456012 4.879426 7.253669 7.021182 45 H 6.341023 6.897341 8.601455 6.865044 4.848796 46 H 4.564512 5.031206 6.130410 4.701223 3.713344 47 H 8.288517 8.712968 10.405923 8.628124 6.867542 48 H 7.040397 7.345929 8.495975 7.042672 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623581 6.791239 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129557 2.423753 0.000000 21 C 3.491752 4.159081 6.818421 4.215555 4.791849 22 C 6.646790 7.273689 1.367406 8.001186 8.542298 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890910 7.762446 1.475678 9.245004 9.135372 25 C 4.666042 4.190025 7.299442 5.280022 4.851713 26 C 9.115338 9.127106 2.510762 10.481134 10.494488 27 C 8.058939 7.517326 2.482092 9.366390 8.896037 28 C 10.301875 10.113312 3.780892 11.660627 11.493879 29 C 9.375995 8.681301 3.761776 10.665406 10.048641 30 C 10.420918 9.916508 4.270238 11.746661 11.294477 31 C 11.767716 11.135108 5.705981 13.078526 12.502750 32 H 2.754498 3.835483 4.311137 3.979362 4.804529 33 H 4.136650 4.474069 3.596600 5.461206 5.726621 34 H 2.925428 4.168170 4.666859 4.207786 5.167317 35 H 4.583828 3.832211 4.100547 5.607224 4.993686 36 H 3.406241 2.990238 5.353784 4.191227 3.845354 37 H 4.579308 4.618848 4.323587 5.545385 5.575179 38 H 3.999834 2.888776 4.900293 5.050725 4.202144 39 H 3.348938 1.083057 6.579404 3.865515 2.147202 40 H 2.151803 3.864851 8.640556 1.082387 3.408843 41 H 3.838073 2.163536 8.897340 3.398483 1.083084 42 H 3.389154 4.640235 7.065915 4.039954 5.153761 43 H 7.562928 8.310616 2.211318 8.906850 9.566121 44 H 5.551200 4.730305 8.029459 6.047696 5.283373 45 H 9.255990 9.530192 2.741044 10.622071 10.870142 46 H 7.278570 6.543929 2.668203 8.544000 7.914422 47 H 11.243190 11.149552 4.656573 12.609540 12.527841 48 H 9.700023 8.750840 4.629251 10.935677 10.086072 21 22 23 24 25 21 C 0.000000 22 C 6.867603 0.000000 23 C 4.793899 8.835901 0.000000 24 C 7.817025 2.539588 9.776615 0.000000 25 C 2.088615 7.704306 5.338466 7.997322 0.000000 26 C 8.938975 3.035939 11.084372 1.399933 9.195452 27 C 7.884296 3.763271 9.710492 1.399827 7.702759 28 C 9.965330 4.416114 12.180651 2.421252 10.009216 29 C 9.027886 4.946908 10.939499 2.420815 8.652383 30 C 10.007001 5.211785 12.117231 2.794780 9.764396 31 C 11.236800 6.623737 13.388210 4.230548 10.841764 32 H 4.831094 4.224015 4.836640 5.693118 5.969599 33 H 3.243409 3.829502 6.113356 4.585545 3.882364 34 H 2.647156 4.489165 5.156179 5.921527 4.135069 35 H 6.336588 4.874074 5.750366 4.904297 6.507988 36 H 6.022256 5.793400 4.349353 6.405494 6.493215 37 H 6.910320 4.662611 5.961434 5.391953 7.551026 38 H 3.710283 5.646809 5.099114 5.568630 3.194226 39 H 4.615830 7.252684 3.371002 7.380119 4.214237 40 H 4.697743 8.506242 2.160709 9.964710 6.002143 41 H 5.603645 9.413104 2.143075 9.806610 5.336346 42 H 1.080393 6.910513 4.872162 8.184716 3.148066 43 H 7.604662 1.079786 9.805181 2.944074 8.506708 44 H 3.132449 8.545015 5.901573 8.591556 1.080254 45 H 9.156179 2.749301 11.340010 2.161333 9.637423 46 H 7.197643 4.021168 8.793309 2.144979 6.899019 47 H 10.865010 5.081477 13.177755 3.404590 10.970311 48 H 9.296422 5.885196 11.079652 3.404221 8.682641 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807073 6.140806 8.074819 7.519128 8.387942 33 H 5.726480 4.789516 6.796218 6.025003 6.925628 34 H 6.986985 6.324512 8.191599 7.632507 8.477397 35 H 6.201685 4.737537 7.149390 5.917424 7.029261 36 H 7.666856 6.402973 8.731522 7.639921 8.721931 37 H 6.497230 5.641542 7.608494 6.888027 7.781207 38 H 6.926354 5.151296 7.762809 6.223353 7.459313 39 H 8.772885 6.957426 9.651428 8.028841 9.322680 40 H 11.143014 10.193599 12.371240 11.519815 12.545814 41 H 11.188300 9.440414 12.115199 10.514628 11.810798 42 H 9.238859 8.418553 10.348210 9.620560 10.522989 43 H 2.934095 4.300162 4.263565 5.301775 5.288123 44 H 9.792653 8.146975 10.498742 8.976919 10.127222 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238684 3.322207 0.000000 34 H 9.840998 2.599031 1.779351 0.000000 35 H 8.278140 3.058740 4.261110 4.720135 0.000000 36 H 10.008265 2.496812 4.737942 4.537819 1.776506 37 H 9.099723 2.478565 4.893222 4.857089 1.774729 38 H 8.624284 4.034607 2.557302 3.475645 3.466689 39 H 10.472458 4.285705 4.507763 4.622780 3.501506 40 H 13.904329 4.514565 6.141128 4.681948 6.487708 41 H 12.955664 5.777857 6.575291 6.168811 5.545218 42 H 11.801534 4.751550 3.639209 2.544054 6.733992 43 H 6.629020 5.160644 4.661186 5.263388 5.932392 44 H 11.108826 6.907181 4.771610 5.186596 7.116740 45 H 4.584772 6.835421 5.986977 7.042432 6.638830 46 H 4.601056 5.573718 4.243878 5.789887 3.927044 47 H 2.673484 8.952190 7.713038 9.051005 8.152388 48 H 2.675298 8.048725 6.475240 8.136737 6.159139 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969444 4.807581 0.000000 39 H 3.114182 4.662201 2.413475 0.000000 40 H 5.007823 6.207907 6.026126 4.947820 0.000000 41 H 4.500215 6.268650 4.752599 2.497633 4.296163 42 H 6.248679 7.041147 4.525509 5.267139 4.289690 43 H 6.833331 5.630716 6.634507 8.310804 9.344178 44 H 7.180116 8.307857 3.719393 4.592593 6.800075 45 H 7.953064 6.665724 7.481922 9.286319 11.196313 46 H 5.601851 5.076286 4.192833 5.928606 9.423364 47 H 9.703376 8.498850 8.809616 10.713133 13.283094 48 H 7.904868 7.330872 6.277397 7.993200 11.847305 41 42 43 44 45 41 H 0.000000 42 H 6.055508 0.000000 43 H 10.456077 7.579682 0.000000 44 H 5.570301 4.163438 9.350217 0.000000 45 H 11.633150 9.333748 2.299870 10.316060 0.000000 46 H 8.415299 7.800385 4.763203 7.314304 4.292755 47 H 13.169194 11.201613 4.722874 11.469442 2.457479 48 H 10.449438 9.982964 6.317880 8.883990 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833011 0.0629032 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6409951259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988241646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.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 -0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3177 636. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1330 231. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000277 -0.000001830 -0.000001188 2 9 0.000000113 -0.000001308 -0.000000369 3 9 -0.000000064 0.000000955 -0.000000230 4 8 0.000000128 0.000001006 0.000000448 5 7 -0.000000092 -0.000000391 0.000001256 6 7 0.000000009 -0.000000183 -0.000000954 7 7 -0.000000263 0.000000126 0.000002204 8 7 -0.000000204 -0.000000340 0.000002956 9 7 -0.000000063 0.000001213 0.000000336 10 6 -0.000000029 0.000000160 -0.000000121 11 6 -0.000000043 -0.000000312 -0.000001061 12 6 -0.000000031 -0.000000725 0.000000857 13 6 -0.000000111 0.000000495 -0.000000114 14 6 -0.000000071 0.000000618 -0.000001690 15 6 -0.000000148 -0.000000720 -0.000000893 16 6 0.000000123 -0.000000214 -0.000000482 17 6 -0.000000015 0.000000989 0.000000071 18 6 0.000000222 -0.000000802 -0.000000507 19 6 0.000000006 -0.000000214 -0.000000250 20 6 0.000000040 0.000001487 -0.000000030 21 6 0.000000287 -0.000001094 0.000002275 22 6 0.000000041 -0.000001699 -0.000000986 23 6 -0.000000198 0.000000711 -0.000000205 24 6 -0.000000002 -0.000000357 -0.000000578 25 6 0.000000406 0.000000172 0.000002553 26 6 0.000000096 -0.000000902 -0.000000652 27 6 -0.000000015 0.000000569 -0.000000196 28 6 0.000000077 -0.000000410 -0.000000502 29 6 -0.000000059 0.000000940 0.000000049 30 6 -0.000000014 0.000000441 -0.000000055 31 6 -0.000000127 0.000000808 0.000000182 32 1 0.000000069 -0.000000693 -0.000001263 33 1 0.000000003 -0.000000702 0.000000850 34 1 0.000000173 -0.000001492 0.000000432 35 1 -0.000000119 0.000001182 -0.000001483 36 1 -0.000000031 0.000000883 -0.000001713 37 1 0.000000028 0.000000388 -0.000002396 38 1 -0.000000163 0.000000851 0.000000899 39 1 -0.000000176 0.000001762 0.000000253 40 1 0.000000025 -0.000000718 -0.000000474 41 1 -0.000000175 0.000002151 0.000000113 42 1 0.000000098 -0.000001586 0.000001699 43 1 0.000000145 -0.000002276 -0.000001061 44 1 -0.000000103 0.000000884 0.000003284 45 1 0.000000108 -0.000001532 -0.000001017 46 1 -0.000000070 0.000000915 -0.000000040 47 1 0.000000039 -0.000000832 -0.000000591 48 1 -0.000000124 0.000001624 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000000918 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 0.000000066 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= -5.73D-11 DEPred=-2.19D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.70763388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 0.00000 -0.00000 -0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49793 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 0.00000 0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63312 R25 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -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 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.735385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752259 -1.716870 2.594894 2 9 0 -3.549017 -0.961854 1.776664 3 9 0 -6.994107 -0.947363 -1.385872 4 8 0 -0.814747 0.224932 -1.275976 5 7 0 -2.101902 2.015407 0.698687 6 7 0 1.550926 -1.060918 0.252292 7 7 0 -1.836209 2.723539 -0.423186 8 7 0 -3.642099 3.569130 0.631612 9 7 0 8.616247 1.014759 -1.665543 10 6 0 -1.510493 -0.227555 -0.142387 11 6 0 -0.881039 -1.589882 0.279219 12 6 0 -1.350825 0.812441 0.994244 13 6 0 -2.997670 -0.432029 -0.467446 14 6 0 -0.814501 -2.562925 -0.902287 15 6 0 0.484312 -1.420833 0.894333 16 6 0 -3.942820 -0.785165 0.493554 17 6 0 -3.470368 -0.263549 -1.768792 18 6 0 2.651575 -0.990973 1.079623 19 6 0 -5.287141 -0.963892 0.218982 20 6 0 -4.810633 -0.433428 -2.097508 21 6 0 -3.185543 2.525988 1.302954 22 6 0 2.407049 -1.309682 2.386693 23 6 0 -5.697940 -0.780531 -1.092150 24 6 0 3.945297 -0.575427 0.504096 25 6 0 -2.786472 3.642794 -0.416291 26 6 0 5.143791 -0.717371 1.213516 27 6 0 3.978002 -0.023371 -0.781859 28 6 0 6.346649 -0.308202 0.660814 29 6 0 5.176105 0.387215 -1.344898 30 6 0 6.366442 0.247979 -0.623226 31 6 0 7.610790 0.671979 -1.200506 32 1 0 -1.537713 -2.008200 1.047576 33 1 0 -0.294328 1.072322 1.085251 34 1 0 -1.710209 0.424357 1.946361 35 1 0 -0.148929 -2.172585 -1.672745 36 1 0 -1.807669 -2.710414 -1.333195 37 1 0 -0.435150 -3.531223 -0.567375 38 1 0 -0.997095 1.175215 -1.371441 39 1 0 -2.754323 0.001166 -2.537047 40 1 0 -5.985202 -1.234245 1.000764 41 1 0 -5.166139 -0.300286 -3.111884 42 1 0 -3.593483 2.113625 2.214431 43 1 0 3.090657 -1.315295 3.222507 44 1 0 -2.856927 4.391235 -1.192063 45 1 0 5.146234 -1.162938 2.202313 46 1 0 3.049896 0.079730 -1.331650 47 1 0 7.271346 -0.422568 1.214916 48 1 0 5.194715 0.816579 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443031 0.000000 3 F 8.743273 4.676590 0.000000 4 O 4.605403 4.266533 6.290536 0.000000 5 N 5.066727 3.481416 6.087452 2.960045 0.000000 6 N 2.560455 5.323810 8.701384 3.096033 4.796477 7 N 5.960387 4.621166 6.403608 2.830843 1.353013 8 N 7.148892 4.674358 5.975359 4.776660 2.188781 9 N 9.351761 12.796462 15.735669 9.472023 11.021324 10 C 3.851079 2.894397 5.668722 1.404931 2.467397 11 C 2.836571 3.123278 6.368278 2.390937 3.829435 12 C 3.658204 2.931271 6.372480 2.405504 1.448654 13 C 5.009063 2.370808 4.132867 2.418775 2.855207 14 C 3.924387 4.149432 6.405578 2.812790 5.018131 15 C 1.746809 4.154144 7.832641 3.017671 4.305174 16 C 5.227569 1.353762 3.587325 3.733146 3.357717 17 C 6.243755 3.614425 3.609843 2.744778 3.626954 18 C 2.535818 6.239716 9.955891 4.363790 5.637285 19 C 6.533474 2.333978 2.342982 4.863180 4.387721 20 C 7.389967 4.108542 2.353320 4.132246 4.599209 21 C 5.931040 3.538582 5.813701 4.191231 1.341681 22 C 1.716823 5.997320 10.136334 5.113722 5.851172 23 C 7.488397 3.588989 1.339461 4.989020 4.894472 24 C 3.983694 7.611406 11.107694 5.144633 6.581709 25 C 7.093367 5.156870 6.301891 4.038383 2.088109 26 C 4.710919 8.714460 12.415244 6.526077 7.761004 27 C 4.967476 8.005174 11.027501 4.824547 6.581327 28 C 6.084588 9.979809 13.511966 7.437807 8.762340 29 C 6.286457 9.364394 12.243236 5.993445 7.732828 30 C 6.762838 10.273241 13.435577 7.210831 8.751234 31 C 8.194578 11.665087 14.695566 8.437726 9.987398 32 H 2.779035 2.381544 6.067890 3.302795 4.077922 33 H 3.339754 3.899862 7.421093 2.562089 2.075130 34 H 3.327041 2.309024 6.395700 3.350385 2.059503 35 H 4.385494 4.992484 6.959880 2.519687 5.193945 36 H 4.792728 3.970010 5.478163 3.099261 5.152523 37 H 3.834287 4.668227 7.096914 3.841211 5.928412 38 H 5.211162 4.581478 6.361581 0.972319 2.492379 39 H 6.448610 4.490774 4.494517 2.324290 3.866885 40 H 6.940285 2.571228 2.606957 5.834925 5.072623 41 H 8.342749 5.191402 2.596015 4.751950 5.410401 42 H 5.805421 3.106797 5.822034 4.844738 2.128836 43 H 2.454235 6.804459 11.093918 6.153116 6.665276 44 H 8.042152 6.160186 6.756808 4.640649 3.128827 45 H 4.446119 8.707985 12.661336 7.039742 8.055944 46 H 4.891284 7.368322 10.096527 3.867770 5.866016 47 H 6.788082 10.848348 14.510089 8.485794 9.698866 48 H 7.106961 9.826709 12.352717 6.131577 7.994536 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967693 2.255851 0.000000 9 N 7.609551 10.663827 12.730623 0.000000 10 C 3.197273 2.982263 4.422401 10.315726 0.000000 11 C 2.488973 4.473402 5.862000 10.038162 1.558814 12 C 3.532722 2.428374 3.602884 10.317845 1.548875 13 C 4.647930 3.362819 4.199105 11.764850 1.535959 14 C 3.030564 5.405564 6.924612 10.115403 2.552608 15 C 1.295926 4.929147 6.480434 8.866422 2.545181 16 C 5.505951 4.193951 4.366850 12.869794 2.575183 17 C 5.471195 3.661123 4.525578 12.154464 2.547077 18 C 1.378694 6.016332 7.784959 6.865582 4.404421 19 C 6.838837 5.091017 4.839909 14.169357 3.864693 20 C 6.810634 4.649407 4.983376 13.511659 3.841329 21 C 6.033566 2.199838 1.321850 12.262871 3.532251 22 C 2.313115 6.493653 7.967139 7.770314 4.786896 23 C 7.377818 5.257279 5.110517 14.437721 4.329266 24 C 2.456037 6.720777 8.646513 5.390158 5.504961 25 C 6.433112 1.322148 1.354853 11.768143 4.084451 26 C 3.735057 7.952299 9.793088 4.831895 6.808662 27 C 2.834902 6.440436 8.542243 4.834451 5.529394 28 C 4.871594 8.793502 10.714926 3.509022 7.898500 29 C 4.217822 7.448524 9.580809 3.511581 6.821624 30 C 5.066451 8.570408 10.619583 2.595381 7.905911 31 C 6.468037 9.698398 11.763403 1.159612 9.226407 32 H 3.327088 4.964030 5.975623 10.936279 2.141833 33 H 2.941002 2.716487 4.200882 9.325691 2.162367 34 H 3.963700 3.304068 3.917953 10.955826 2.197212 35 H 2.798407 5.327320 7.104899 9.326710 2.824712 36 H 4.063837 5.509698 6.830686 11.074538 2.769644 37 H 3.273951 6.411380 7.882709 10.188214 3.500171 38 H 3.758884 2.000152 4.091345 9.619177 1.934403 39 H 5.238664 3.566883 4.853753 11.448875 2.708103 40 H 7.575189 5.908115 5.357127 15.012312 4.726864 41 H 7.550842 5.240329 5.595431 13.920323 4.710303 42 H 6.355522 3.227543 2.150854 12.858429 3.921041 43 H 3.355244 7.340114 8.712081 7.736558 5.803126 44 H 7.158302 2.101010 2.148986 11.969063 4.924218 45 H 4.091360 8.411448 10.104175 5.634152 7.119309 46 H 2.461068 5.629304 7.798277 5.654204 4.722914 47 H 5.835867 9.773891 11.635170 3.488798 8.888251 48 H 4.850070 7.532949 9.720981 3.493037 7.133049 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525522 2.529296 0.000000 14 C 1.532056 3.908652 3.081564 0.000000 15 C 1.507025 2.892269 3.867347 2.493818 0.000000 16 C 3.173013 3.085689 1.393390 3.859428 4.490456 17 C 3.557827 3.644802 1.394750 3.618231 4.906224 18 C 3.671335 4.390763 5.883861 4.291000 2.217238 19 C 4.450756 4.387593 2.448620 4.880437 5.828770 20 C 4.735813 4.804309 2.438019 4.683202 6.161373 21 C 4.826920 2.529375 3.452459 6.031746 5.404831 22 C 3.915543 4.534748 6.174737 4.771414 2.436475 23 C 5.073286 5.078189 2.793414 5.202014 6.525054 24 C 4.936923 5.496847 7.012079 5.346375 3.584050 25 C 5.612068 3.472980 4.080612 6.529610 6.168961 26 C 6.158958 6.675960 8.318079 6.586648 4.723080 27 C 5.214415 5.678867 6.994703 5.425119 4.119271 28 C 7.350360 7.785764 9.413002 7.668710 5.971556 29 C 6.575383 6.946453 8.261457 6.692278 5.504191 30 C 7.531143 7.905127 9.390062 7.716540 6.299791 31 C 8.911609 9.227524 10.690914 9.029898 7.717183 32 H 1.093884 2.827328 2.628894 2.152375 2.111176 33 H 2.842753 1.091791 3.461502 4.175632 2.618883 34 H 2.742999 1.089171 2.866604 4.223854 3.054081 35 H 2.164646 4.179445 3.549311 1.090393 2.748821 36 H 2.171201 4.246903 2.712317 1.092620 3.446458 37 H 2.164334 4.705797 4.022624 1.092554 2.726856 38 H 3.222408 2.419338 2.720798 3.771888 3.750702 39 H 3.737911 3.885613 2.128408 3.606925 4.928002 40 H 5.167164 5.066203 3.424111 5.667729 6.473079 41 H 5.614688 5.714462 3.422377 5.379462 7.016623 42 H 4.981803 2.865563 3.745372 6.269513 5.555489 43 H 4.951031 5.405477 7.173817 5.815562 3.496365 44 H 6.468583 4.456012 4.879421 7.253675 7.021186 45 H 6.341024 6.897342 8.601454 6.865046 4.848798 46 H 4.564511 5.031202 6.130400 4.701227 3.713343 47 H 8.288518 8.712966 10.405918 8.628128 6.867543 48 H 7.040396 7.345924 8.495963 7.042677 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623586 6.791230 0.000000 19 C 1.383666 2.782515 7.985277 0.000000 20 C 2.755071 1.390403 8.129549 2.423753 0.000000 21 C 3.491753 4.159118 6.818419 4.215564 4.791890 22 C 6.646799 7.273684 1.367406 8.001194 8.542295 23 C 2.365359 2.384783 8.629906 1.386162 1.385113 24 C 7.890912 7.762433 1.475678 9.245004 9.135360 25 C 4.666024 4.190046 7.299446 5.280007 4.851732 26 C 9.115341 9.127094 2.510762 10.481136 10.494477 27 C 8.058936 7.517310 2.482092 9.366384 8.896021 28 C 10.301876 10.113298 3.780893 11.660627 11.493866 29 C 9.375989 8.681283 3.761776 10.665399 10.048622 30 C 10.420915 9.916492 4.270238 11.746656 11.294459 31 C 11.767711 11.135090 5.705981 13.078519 12.502731 32 H 2.754505 3.835478 4.311138 3.979367 4.804525 33 H 4.136649 4.474074 3.596604 5.461206 5.726626 34 H 2.925431 4.168181 4.666857 4.207792 5.167330 35 H 4.583819 3.832180 4.100556 5.607209 4.993653 36 H 3.406239 2.990228 5.353786 4.191219 3.845338 37 H 4.579318 4.618836 4.323579 5.545391 5.575167 38 H 3.999825 2.888774 4.900294 5.050716 4.202140 39 H 3.348937 1.083056 6.579390 3.865515 2.147202 40 H 2.151803 3.864852 8.640562 1.082387 3.408843 41 H 3.838072 2.163536 8.897328 3.398482 1.083084 42 H 3.389165 4.640278 7.065909 4.039977 5.153810 43 H 7.562938 8.310613 2.211318 8.906860 9.566119 44 H 5.551179 4.730321 8.029465 6.047675 5.283387 45 H 9.255997 9.530184 2.741044 10.622078 10.870135 46 H 7.278564 6.543912 2.668203 8.543992 7.914403 47 H 11.243192 11.149539 4.656573 12.609541 12.527828 48 H 9.700014 8.750820 4.629251 10.935665 10.086050 21 22 23 24 25 21 C 0.000000 22 C 6.867600 0.000000 23 C 4.793927 8.835904 0.000000 24 C 7.817021 2.539588 9.776609 0.000000 25 C 2.088616 7.704310 5.338468 7.997325 0.000000 26 C 8.938969 3.035940 11.084368 1.399933 9.195454 27 C 7.884292 3.763271 9.710480 1.399827 7.702760 28 C 9.965322 4.416115 12.180644 2.421252 10.009216 29 C 9.027880 4.946908 10.939486 2.420815 8.652383 30 C 10.006992 5.211785 12.117220 2.794780 9.764395 31 C 11.236791 6.623737 13.388197 4.230547 10.841761 32 H 4.831089 4.224016 4.836640 5.693119 5.969593 33 H 3.243403 3.829507 6.113359 4.585546 3.882362 34 H 2.647156 4.489165 5.156190 5.921524 4.135069 35 H 6.336592 4.874081 5.750341 4.904308 6.507990 36 H 6.022269 5.793398 4.349340 6.405499 6.493228 37 H 6.910325 4.662602 5.961430 5.391946 7.551030 38 H 3.710294 5.646811 5.099107 5.568628 3.194233 39 H 4.615873 7.252675 3.371002 7.380102 4.214273 40 H 4.697740 8.506255 2.160709 9.964714 6.002119 41 H 5.603694 9.413098 2.143075 9.806594 5.336377 42 H 1.080393 6.910505 4.872203 8.184708 3.148067 43 H 7.604658 1.079786 9.805186 2.944074 8.506711 44 H 3.132450 8.545021 5.901568 8.591561 1.080254 45 H 9.156174 2.749302 11.340010 2.161333 9.637425 46 H 7.197640 4.021168 8.793295 2.144979 6.899022 47 H 10.865002 5.081478 13.177749 3.404591 10.970310 48 H 9.296415 5.885197 11.079635 3.404221 8.682640 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807075 6.140806 8.074821 7.519128 8.387942 33 H 5.726481 4.789515 6.796217 6.025000 6.925625 34 H 6.986982 6.324508 8.191596 7.632502 8.477392 35 H 6.201696 4.737548 7.149402 5.917435 7.029273 36 H 7.666860 6.402981 8.731528 7.639930 8.721939 37 H 6.497223 5.641537 7.608489 6.888024 7.781203 38 H 6.926353 5.151292 7.762806 6.223346 7.459307 39 H 8.772868 6.957405 9.651409 8.028819 9.322659 40 H 11.143020 10.193596 12.371244 11.519810 12.545813 41 H 11.188284 9.440393 12.115181 10.514604 11.810776 42 H 9.238848 8.418545 10.348197 9.620550 10.522976 43 H 2.934095 4.300163 4.263566 5.301775 5.288123 44 H 9.792657 8.146979 10.498745 8.976922 10.127224 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238680 3.322204 0.000000 34 H 9.840992 2.599020 1.779351 0.000000 35 H 8.278152 3.058740 4.261115 4.720131 0.000000 36 H 10.008275 2.496808 4.737950 4.537816 1.776506 37 H 9.099720 2.478570 4.893222 4.857083 1.774729 38 H 8.624277 4.034606 2.557304 3.475648 3.466689 39 H 10.472435 4.285698 4.507770 4.622792 3.501469 40 H 13.904326 4.514572 6.141127 4.681952 6.487697 41 H 12.955640 5.777850 6.575298 6.168825 5.545180 42 H 11.801520 4.751545 3.639201 2.544053 6.733995 43 H 6.629020 5.160645 4.661191 5.263388 5.932399 44 H 11.108827 6.907175 4.771609 5.186596 7.116743 45 H 4.584772 6.835424 5.986979 7.042430 6.638841 46 H 4.601056 5.573717 4.243876 5.789882 3.927053 47 H 2.673484 8.952193 7.713037 9.051002 8.152400 48 H 2.675298 8.048724 6.475236 8.136730 6.159149 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969459 4.807584 0.000000 39 H 3.114173 4.662182 2.413479 0.000000 40 H 5.007816 6.207918 6.026116 4.947820 0.000000 41 H 4.500197 6.268631 4.752597 2.497633 4.296163 42 H 6.248690 7.041152 4.525520 5.267183 4.289702 43 H 6.833328 5.630706 6.634510 8.310795 9.344192 44 H 7.180130 8.307862 3.719400 4.592626 6.800045 45 H 7.953066 6.665717 7.481922 9.286305 11.196324 46 H 5.601860 5.076282 4.192828 5.928584 9.423358 47 H 9.703382 8.498845 8.809612 10.713114 13.283100 48 H 7.904879 7.330869 6.277389 7.993175 11.847297 41 42 43 44 45 41 H 0.000000 42 H 6.055564 0.000000 43 H 10.456072 7.579672 0.000000 44 H 5.570327 4.163439 9.350222 0.000000 45 H 11.633138 9.333737 2.299870 10.316065 0.000000 46 H 8.415277 7.800379 4.763203 7.314309 4.292755 47 H 13.169176 11.201599 4.722875 11.469444 2.457479 48 H 10.449411 9.982954 6.317880 8.883991 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833001 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6408737028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5987027572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2790 2486. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3607 233. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 A.U. after 3 cycles NFock= 3 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 -0.000000024 -0.000001787 -0.000001246 2 9 0.000000050 -0.000001328 -0.000000577 3 9 -0.000000147 0.000000952 -0.000000240 4 8 -0.000000071 0.000000686 0.000000150 5 7 0.000000040 -0.000000531 0.000001994 6 7 0.000000131 -0.000000181 -0.000000597 7 7 -0.000000001 0.000000312 0.000002232 8 7 0.000000003 -0.000000441 0.000002604 9 7 -0.000000205 0.000001147 0.000000423 10 6 0.000000017 -0.000000040 0.000000230 11 6 -0.000000007 -0.000000147 -0.000001066 12 6 0.000000086 -0.000000693 0.000000647 13 6 0.000000023 0.000000257 -0.000000240 14 6 -0.000000061 0.000000588 -0.000001727 15 6 0.000000243 -0.000000658 -0.000000895 16 6 0.000000018 -0.000000486 0.000000018 17 6 -0.000000014 0.000001338 0.000000146 18 6 -0.000000159 -0.000000703 -0.000001010 19 6 0.000000033 -0.000000217 -0.000000427 20 6 -0.000000305 0.000001483 0.000000027 21 6 0.000000177 -0.000001171 0.000001618 22 6 0.000000241 -0.000001743 -0.000000949 23 6 0.000000150 0.000000775 -0.000000160 24 6 0.000000043 -0.000000313 -0.000000550 25 6 -0.000000207 0.000000447 0.000002886 26 6 0.000000053 -0.000000841 -0.000000797 27 6 -0.000000085 0.000000531 -0.000000056 28 6 -0.000000095 -0.000000516 -0.000000373 29 6 -0.000000115 0.000000903 0.000000138 30 6 -0.000000134 0.000000454 -0.000000091 31 6 0.000000257 0.000000924 -0.000000013 32 1 0.000000069 -0.000000797 -0.000001274 33 1 0.000000082 -0.000000843 0.000000838 34 1 0.000000088 -0.000001332 0.000000419 35 1 -0.000000055 0.000001175 -0.000001440 36 1 -0.000000082 0.000000920 -0.000001757 37 1 -0.000000020 0.000000386 -0.000002419 38 1 -0.000000122 0.000001037 0.000000922 39 1 -0.000000058 0.000001858 0.000000179 40 1 0.000000094 -0.000000780 -0.000000526 41 1 -0.000000159 0.000002230 0.000000128 42 1 0.000000044 -0.000001544 0.000001743 43 1 0.000000197 -0.000002287 -0.000000985 44 1 -0.000000067 0.000000844 0.000003324 45 1 0.000000115 -0.000001589 -0.000000974 46 1 -0.000000069 0.000000913 -0.000000035 47 1 0.000000114 -0.000000854 -0.000000594 48 1 -0.000000104 0.000001662 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000000926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000092 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= 1.73D-11 DEPred=-1.74D-11 R=-9.96D-01 Trust test=-9.96D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.78599412D-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= 2.96486184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49793 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63312 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 -0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 -0.00000 0.00000 -0.00000 -0.00000 2.78863 R34 2.61947 -0.00000 0.00000 -0.00000 -0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R40 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A4 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A5 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 A6 1.95396 0.00000 0.00000 -0.00000 -0.00000 1.95396 A7 1.79100 0.00000 0.00000 0.00000 0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 -0.00000 1.79015 A9 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90909 0.00000 0.00000 0.00000 0.00000 1.90909 A14 1.92251 -0.00000 0.00000 -0.00001 -0.00001 1.92250 A15 1.94338 0.00000 0.00000 -0.00000 -0.00000 1.94338 A16 1.95865 -0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85645 A18 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A20 1.87557 0.00000 0.00000 -0.00000 -0.00000 1.87557 A21 1.93308 -0.00000 0.00000 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2.24965 0.00000 0.00000 0.00000 0.00000 2.24965 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08512 -0.00000 0.00000 0.00000 0.00000 2.08512 A62 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00438 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A67 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A68 2.15546 0.00000 0.00000 0.00000 0.00000 2.15546 A69 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A70 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A73 2.07555 -0.00000 0.00000 0.00000 0.00000 2.07555 A74 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A77 2.09306 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.02598 D103 0.00997 -0.00000 0.00000 0.00000 0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D107 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D108 3.13485 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D111 3.12262 -0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D122 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D124 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.420310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752258 -1.716863 2.594895 2 9 0 -3.549000 -0.961920 1.776661 3 9 0 -6.994120 -0.947331 -1.385842 4 8 0 -0.814752 0.224920 -1.275978 5 7 0 -2.101900 2.015402 0.698678 6 7 0 1.550929 -1.060920 0.252291 7 7 0 -1.836185 2.723537 -0.423189 8 7 0 -3.642105 3.569117 0.631568 9 7 0 8.616250 1.014760 -1.665540 10 6 0 -1.510494 -0.227565 -0.142386 11 6 0 -0.881035 -1.589890 0.279218 12 6 0 -1.350830 0.812433 0.994243 13 6 0 -2.997672 -0.432037 -0.467440 14 6 0 -0.814493 -2.562928 -0.902292 15 6 0 0.484314 -1.420836 0.894333 16 6 0 -3.942814 -0.785198 0.493559 17 6 0 -3.470382 -0.263516 -1.768776 18 6 0 2.651576 -0.990969 1.079625 19 6 0 -5.287138 -0.963915 0.218994 20 6 0 -4.810651 -0.433381 -2.097484 21 6 0 -3.185560 2.525975 1.302917 22 6 0 2.407049 -1.309673 2.386695 23 6 0 -5.697948 -0.780513 -1.092128 24 6 0 3.945298 -0.575423 0.504098 25 6 0 -2.786452 3.642788 -0.416314 26 6 0 5.143790 -0.717359 1.213523 27 6 0 3.978006 -0.023379 -0.781862 28 6 0 6.346648 -0.308190 0.660821 29 6 0 5.176109 0.387206 -1.344900 30 6 0 6.366444 0.247980 -0.623223 31 6 0 7.610793 0.671979 -1.200503 32 1 0 -1.537706 -2.008215 1.047573 33 1 0 -0.294332 1.072311 1.085259 34 1 0 -1.710224 0.424353 1.946358 35 1 0 -0.148917 -2.172585 -1.672746 36 1 0 -1.807660 -2.710414 -1.333205 37 1 0 -0.435144 -3.531228 -0.567383 38 1 0 -0.997089 1.175207 -1.371438 39 1 0 -2.754343 0.001221 -2.537030 40 1 0 -5.985192 -1.234289 1.000775 41 1 0 -5.166168 -0.300205 -3.111852 42 1 0 -3.593520 2.113610 2.214385 43 1 0 3.090655 -1.315281 3.222511 44 1 0 -2.856891 4.391231 -1.192085 45 1 0 5.146231 -1.162917 2.202323 46 1 0 3.049901 0.079714 -1.331657 47 1 0 7.271345 -0.422550 1.214926 48 1 0 5.194721 0.816561 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443003 0.000000 3 F 8.743273 4.676589 0.000000 4 O 4.605399 4.266534 6.290535 0.000000 5 N 5.066721 3.481464 6.087432 2.960041 0.000000 6 N 2.560455 5.323794 8.701393 3.096036 4.796476 7 N 5.960371 4.621219 6.403614 2.830842 1.353013 8 N 7.148893 4.674420 5.975304 4.776642 2.188782 9 N 9.351761 12.796457 15.735681 9.472032 11.021322 10 C 3.851073 2.894396 5.668721 1.404932 2.467397 11 C 2.836570 3.123255 6.368289 2.390934 3.829437 12 C 3.658197 2.931290 6.372464 2.405506 1.448654 13 C 5.009058 2.370808 4.132866 2.418774 2.855206 14 C 3.924392 4.149404 6.405604 2.812781 5.018130 15 C 1.746808 4.154123 7.832648 3.017671 4.305173 16 C 5.227554 1.353762 3.587325 3.733146 3.357738 17 C 6.243760 3.614426 3.609843 2.744776 3.626919 18 C 2.535818 6.239699 9.955896 4.363792 5.637279 19 C 6.533463 2.333978 2.342982 4.863179 4.387729 20 C 7.389973 4.108542 2.353320 4.132244 4.599173 21 C 5.931045 3.538634 5.813640 4.191215 1.341681 22 C 1.716823 5.997299 10.136336 5.113722 5.851166 23 C 7.488395 3.588989 1.339461 4.989019 4.894455 24 C 3.983694 7.611393 11.107702 5.144637 6.581704 25 C 7.093357 5.156933 6.301877 4.038372 2.088111 26 C 4.710918 8.714444 12.415250 6.526080 7.760996 27 C 4.967476 8.005168 11.027512 4.824555 6.581328 28 C 6.084587 9.979796 13.511973 7.437812 8.762333 29 C 6.286457 9.364391 12.243248 5.993454 7.732829 30 C 6.762838 10.273234 13.435588 7.210838 8.751231 31 C 8.194579 11.665082 14.695578 8.437735 9.987396 32 H 2.779034 2.381514 6.067902 3.302794 4.077933 33 H 3.339737 3.899871 7.421081 2.562099 2.075130 34 H 3.327045 2.309036 6.395672 3.350387 2.059502 35 H 4.385495 4.992463 6.959911 2.519681 5.193942 36 H 4.792733 3.969984 5.478193 3.099246 5.152520 37 H 3.834298 4.668189 7.096940 3.841205 5.928413 38 H 5.211150 4.581495 6.361584 0.972319 2.492372 39 H 6.448621 4.490774 4.494518 2.324287 3.866835 40 H 6.940269 2.571228 2.606956 5.834925 5.072644 41 H 8.342760 5.191403 2.596015 4.751948 5.410352 42 H 5.805438 3.106842 5.821947 4.844723 2.128836 43 H 2.454235 6.804438 11.093917 6.153115 6.665269 44 H 8.042139 6.160251 6.756808 4.640638 3.128828 45 H 4.446118 8.707964 12.661340 7.039744 8.055933 46 H 4.891284 7.368320 10.096540 3.867780 5.866021 47 H 6.788081 10.848333 14.510095 8.485799 9.698857 48 H 7.106961 9.826709 12.352731 6.131588 7.994541 6 7 8 9 10 6 N 0.000000 7 N 5.123567 0.000000 8 N 6.967690 2.255850 0.000000 9 N 7.609552 10.663806 12.730621 0.000000 10 C 3.197275 2.982269 4.422393 10.315731 0.000000 11 C 2.488973 4.473404 5.861997 10.038162 1.558813 12 C 3.532726 2.428374 3.602885 10.317851 1.548875 13 C 4.647933 3.362835 4.199089 11.764857 1.535959 14 C 3.030563 5.405563 6.924601 10.115399 2.552606 15 C 1.295926 4.929139 6.480433 8.866423 2.545180 16 C 5.505947 4.193988 4.366868 12.869796 2.575182 17 C 5.471210 3.661105 4.525507 12.154477 2.547077 18 C 1.378694 6.016312 7.784957 6.865582 4.404421 19 C 6.838836 5.091049 4.839910 14.169361 3.864692 20 C 6.810650 4.649392 4.983293 13.511674 3.841329 21 C 6.033569 2.199837 1.321850 12.262879 3.532241 22 C 2.313114 6.493633 7.967140 7.770314 4.786894 23 C 7.377826 5.257286 5.110469 14.437731 4.329265 24 C 2.456036 6.720755 8.646510 5.390158 5.504962 25 C 6.433101 1.322148 1.354853 11.768122 4.084451 26 C 3.735057 7.952273 9.793084 4.831895 6.808662 27 C 2.834901 6.440420 8.542242 4.834452 5.529399 28 C 4.871593 8.793476 10.714922 3.509023 7.898502 29 C 4.217821 7.448507 9.580807 3.511581 6.821630 30 C 5.066451 8.570387 10.619581 2.595381 7.905915 31 C 6.468037 9.698377 11.763402 1.159612 9.226412 32 H 3.327087 4.964041 5.975633 10.936278 2.141835 33 H 2.941003 2.716482 4.200888 9.325700 2.162368 34 H 3.963713 3.304068 3.917955 10.955841 2.197211 35 H 2.798401 5.327315 7.104883 9.326702 2.824713 36 H 4.063834 5.509698 6.830668 11.074531 2.769639 37 H 3.273954 6.411380 7.882701 10.188213 3.500170 38 H 3.758877 2.000147 4.091326 9.619174 1.934405 39 H 5.238686 3.566840 4.853660 11.448892 2.708103 40 H 7.575184 5.908157 5.357152 15.012313 4.726863 41 H 7.550864 5.240297 5.595320 13.920344 4.710303 42 H 6.355534 3.227542 2.150853 12.858451 3.921028 43 H 3.355244 7.340091 8.712083 7.736558 5.803123 44 H 7.158286 2.101011 2.148986 11.969030 4.924219 45 H 4.091359 8.411420 10.104171 5.634152 7.119307 46 H 2.461068 5.629294 7.798277 5.654204 4.722922 47 H 5.835866 9.773862 11.635166 3.488798 8.888251 48 H 4.850069 7.532937 9.720981 3.493037 7.133057 11 12 13 14 15 11 C 0.000000 12 C 2.550123 0.000000 13 C 2.525525 2.529292 0.000000 14 C 1.532056 3.908653 3.081569 0.000000 15 C 1.507025 2.892271 3.867348 2.493819 0.000000 16 C 3.173005 3.085692 1.393390 3.859420 4.490448 17 C 3.557846 3.644783 1.394750 3.618265 4.906237 18 C 3.671335 4.390763 5.883861 4.291000 2.217237 19 C 4.450754 4.387590 2.448620 4.880439 5.828766 20 C 4.735832 4.804289 2.438019 4.683240 6.161387 21 C 4.826918 2.529375 3.452434 6.031736 5.404835 22 C 3.915543 4.534745 6.174735 4.771417 2.436475 23 C 5.073296 5.078175 2.793414 5.202036 6.525060 24 C 4.936922 5.496850 7.012081 5.346374 3.584050 25 C 5.612068 3.472980 4.080616 6.529603 6.168955 26 C 6.158957 6.675959 8.318080 6.586648 4.723079 27 C 5.214415 5.678875 6.994709 5.425113 4.119271 28 C 7.350360 7.785765 9.413004 7.668709 5.971555 29 C 6.575383 6.946462 8.261464 6.692271 5.504191 30 C 7.531143 7.905132 9.390067 7.716536 6.299791 31 C 8.911609 9.227531 10.690920 9.029895 7.717183 32 H 1.093884 2.827335 2.628898 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175630 2.618879 34 H 2.743007 1.089171 2.866592 4.223860 3.054093 35 H 2.164646 4.179446 3.549321 1.090393 2.748819 36 H 2.171201 4.246900 2.712320 1.092620 3.446459 37 H 2.164334 4.705799 4.022626 1.092554 2.726860 38 H 3.222405 2.419336 2.720805 3.771881 3.750695 39 H 3.737936 3.885589 2.128408 3.606972 4.928022 40 H 5.167157 5.066205 3.424111 5.667722 6.473070 41 H 5.614713 5.714437 3.422377 5.379512 7.016643 42 H 4.981803 2.865566 3.745336 6.269504 5.555500 43 H 4.951031 5.405473 7.173813 5.815566 3.496365 44 H 6.468582 4.456012 4.879431 7.253668 7.021177 45 H 6.341024 6.897338 8.601453 6.865049 4.848797 46 H 4.564510 5.031215 6.130408 4.701218 3.713343 47 H 8.288518 8.712966 10.405920 8.628128 6.867542 48 H 7.040396 7.345936 8.495972 7.042668 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623579 6.791240 0.000000 19 C 1.383666 2.782515 7.985273 0.000000 20 C 2.755072 1.390404 8.129560 2.423753 0.000000 21 C 3.491756 4.159048 6.818424 4.215549 4.791809 22 C 6.646789 7.273691 1.367406 8.001186 8.542303 23 C 2.365359 2.384783 8.629911 1.386162 1.385113 24 C 7.890908 7.762445 1.475678 9.245003 9.135373 25 C 4.666059 4.190003 7.299431 5.280034 4.851687 26 C 9.115335 9.127105 2.510762 10.481132 10.494489 27 C 8.058936 7.517323 2.482092 9.366387 8.896035 28 C 10.301871 10.113309 3.780892 11.660625 11.493878 29 C 9.375992 8.681297 3.761776 10.665403 10.048637 30 C 10.420915 9.916505 4.270238 11.746658 11.294474 31 C 11.767713 11.135104 5.705981 13.078523 12.502747 32 H 2.754496 3.835496 4.311137 3.979364 4.804545 33 H 4.136649 4.474063 3.596600 5.461203 5.726613 34 H 2.925423 4.168158 4.666869 4.207777 5.167302 35 H 4.583817 3.832218 4.100552 5.607216 4.993695 36 H 3.406231 2.990264 5.353785 4.191223 3.845381 37 H 4.579304 4.618869 4.323585 5.545388 5.575206 38 H 3.999838 2.888768 4.900284 5.050727 4.202136 39 H 3.348938 1.083057 6.579407 3.865515 2.147203 40 H 2.151803 3.864852 8.640554 1.082387 3.408843 41 H 3.838073 2.163536 8.897345 3.398483 1.083084 42 H 3.389150 4.640200 7.065927 4.039936 5.153715 43 H 7.562927 8.310618 2.211319 8.906850 9.566124 44 H 5.551220 4.730287 8.029443 6.047713 5.283352 45 H 9.255987 9.530193 2.741044 10.622070 10.870145 46 H 7.278568 6.543927 2.668203 8.543998 7.914419 47 H 11.243187 11.149550 4.656573 12.609538 12.527841 48 H 9.700020 8.750835 4.629251 10.935673 10.086066 21 22 23 24 25 21 C 0.000000 22 C 6.867608 0.000000 23 C 4.793871 8.835904 0.000000 24 C 7.817027 2.539588 9.776614 0.000000 25 C 2.088615 7.704297 5.338457 7.997307 0.000000 26 C 8.938975 3.035939 11.084372 1.399933 9.195433 27 C 7.884299 3.763272 9.710489 1.399827 7.702746 28 C 9.965329 4.416113 12.180650 2.421252 10.009195 29 C 9.027888 4.946908 10.939496 2.420815 8.652367 30 C 10.007000 5.211785 12.117228 2.794780 9.764376 31 C 11.236799 6.623737 13.388207 4.230548 10.841742 32 H 4.831097 4.224015 4.836650 5.693117 5.969604 33 H 3.243410 3.829496 6.113349 4.585547 3.882363 34 H 2.647158 4.489174 5.156165 5.921537 4.135071 35 H 6.336580 4.874079 5.750368 4.904302 6.507978 36 H 6.022252 5.793401 4.349366 6.405496 6.493219 37 H 6.910319 4.662611 5.961451 5.391950 7.551025 38 H 3.710277 5.646800 5.099111 5.568620 3.194220 39 H 4.615790 7.252688 3.371003 7.380119 4.214200 40 H 4.697746 8.506242 2.160709 9.964708 6.002163 41 H 5.603596 9.413111 2.143075 9.806612 5.336306 42 H 1.080393 6.910527 4.872124 8.184727 3.148066 43 H 7.604667 1.079786 9.805184 2.944074 8.506697 44 H 3.132449 8.545001 5.901570 8.591535 1.080254 45 H 9.156178 2.749300 11.340012 2.161333 9.637403 46 H 7.197648 4.021169 8.793306 2.144979 6.899012 47 H 10.865008 5.081477 13.177754 3.404591 10.970287 48 H 9.296425 5.885197 11.079647 3.404221 8.682628 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409033 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807073 6.140805 8.074819 7.519127 8.387941 33 H 5.726477 4.789525 6.796216 6.025012 6.925632 34 H 6.986993 6.324524 8.191607 7.632519 8.477407 35 H 6.201692 4.737537 7.149397 5.917425 7.029265 36 H 7.666860 6.402973 8.731526 7.639922 8.721934 37 H 6.497229 5.641533 7.608493 6.888020 7.781203 38 H 6.926342 5.151289 7.762797 6.223344 7.459302 39 H 8.772885 6.957424 9.651426 8.028837 9.322677 40 H 11.143012 10.193596 12.371237 11.519812 12.545812 41 H 11.188302 9.440413 12.115199 10.514625 11.810796 42 H 9.238869 8.418564 10.348219 9.620570 10.522998 43 H 2.934094 4.300163 4.263564 5.301775 5.288123 44 H 9.792627 8.146955 10.498712 8.976896 10.127193 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871561 2.148368 3.395534 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238689 3.322203 0.000000 34 H 9.841007 2.599032 1.779351 0.000000 35 H 8.278144 3.058740 4.261114 4.720136 0.000000 36 H 10.008269 2.496810 4.737946 4.537818 1.776506 37 H 9.099720 2.478566 4.893222 4.857092 1.774729 38 H 8.624274 4.034607 2.557307 3.475646 3.466683 39 H 10.472453 4.285722 4.507756 4.622769 3.501523 40 H 13.904327 4.514563 6.141126 4.681941 6.487697 41 H 12.955660 5.777876 6.575281 6.168794 5.545235 42 H 11.801543 4.751554 3.639213 2.544058 6.733985 43 H 6.629020 5.160644 4.661178 5.263396 5.932398 44 H 11.108795 6.907187 4.771608 5.186597 7.116730 45 H 4.584772 6.835422 5.986970 7.042438 6.638840 46 H 4.601056 5.573717 4.243893 5.789901 3.927039 47 H 2.673484 8.952191 7.713034 9.051012 8.152397 48 H 2.675299 8.048723 6.475253 8.136749 6.159137 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969450 4.807579 0.000000 39 H 3.114220 4.662230 2.413460 0.000000 40 H 5.007812 6.207904 6.026130 4.947821 0.000000 41 H 4.500252 6.268685 4.752588 2.497634 4.296163 42 H 6.248672 7.041148 4.525504 5.267100 4.289682 43 H 6.833332 5.630717 6.634497 8.310806 9.344179 44 H 7.180123 8.307856 3.719388 4.592557 6.800102 45 H 7.953069 6.665727 7.481910 9.286321 11.196311 46 H 5.601849 5.076274 4.192829 5.928603 9.423362 47 H 9.703382 8.498851 8.809603 10.713131 13.283092 48 H 7.904867 7.330862 6.277391 7.993194 11.847302 41 42 43 44 45 41 H 0.000000 42 H 6.055454 0.000000 43 H 10.456082 7.579698 0.000000 44 H 5.570263 4.163438 9.350201 0.000000 45 H 11.633155 9.333758 2.299867 10.316033 0.000000 46 H 8.415296 7.800397 4.763205 7.314291 4.292755 47 H 13.169195 11.201621 4.722873 11.469409 2.457479 48 H 10.449432 9.982974 6.317880 8.883968 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833014 0.0629033 0.0598302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6415317324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5993607569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2497 970. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3051 364. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000308 -0.000002007 -0.000001079 2 9 0.000000123 -0.000001283 -0.000000274 3 9 0.000000061 0.000000933 -0.000000259 4 8 -0.000000008 0.000001219 0.000000490 5 7 -0.000000155 -0.000000524 0.000001120 6 7 -0.000000150 -0.000000260 -0.000000895 7 7 0.000000138 0.000000415 0.000002013 8 7 -0.000000006 -0.000000676 0.000002997 9 7 0.000000016 0.000001138 0.000000295 10 6 0.000000020 0.000000060 -0.000000387 11 6 0.000000077 -0.000000357 -0.000001008 12 6 0.000000064 -0.000000758 0.000000813 13 6 -0.000000073 0.000000384 0.000000160 14 6 -0.000000062 0.000000667 -0.000001641 15 6 -0.000000052 -0.000000460 -0.000001066 16 6 0.000000017 -0.000000314 -0.000000582 17 6 -0.000000205 0.000001203 -0.000000007 18 6 0.000000238 -0.000000874 -0.000000565 19 6 -0.000000022 -0.000000140 -0.000000291 20 6 0.000000073 0.000001422 -0.000000018 21 6 -0.000000054 -0.000000655 0.000002519 22 6 -0.000000025 -0.000001581 -0.000000966 23 6 -0.000000283 0.000000713 -0.000000201 24 6 0.000000058 -0.000000416 -0.000000512 25 6 0.000000207 0.000000088 0.000002543 26 6 0.000000047 -0.000000841 -0.000000584 27 6 0.000000007 0.000000542 -0.000000223 28 6 0.000000188 -0.000000425 -0.000000597 29 6 -0.000000036 0.000001016 -0.000000002 30 6 0.000000006 0.000000349 -0.000000006 31 6 -0.000000292 0.000000928 0.000000257 32 1 0.000000044 -0.000000726 -0.000001292 33 1 -0.000000001 -0.000000683 0.000000830 34 1 0.000000100 -0.000001488 0.000000503 35 1 -0.000000108 0.000001148 -0.000001463 36 1 -0.000000056 0.000000919 -0.000001749 37 1 -0.000000008 0.000000380 -0.000002407 38 1 0.000000002 0.000000866 0.000001006 39 1 -0.000000238 0.000001644 0.000000183 40 1 0.000000033 -0.000000718 -0.000000488 41 1 -0.000000152 0.000002120 0.000000118 42 1 0.000000154 -0.000001666 0.000001722 43 1 0.000000153 -0.000002291 -0.000001041 44 1 -0.000000077 0.000000803 0.000003321 45 1 0.000000115 -0.000001555 -0.000001063 46 1 -0.000000084 0.000000968 -0.000000021 47 1 0.000000022 -0.000000870 -0.000000615 48 1 -0.000000125 0.000001644 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000000924 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 0.000000079 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= 3.77D-11 DEPred=-4.42D-11 R=-8.54D-01 Trust test=-8.54D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.18578218D-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= 2.96486157D-03 Quartic linear search produced a step of -0.76723. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.65494 -0.00000 -0.00000 -0.00000 -0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 0.00000 -0.00000 1.83742 R7 2.55682 0.00000 -0.00000 -0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 -0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 -0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 -0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 0.00000 2.19135 R16 2.94573 0.00000 0.00000 -0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 0.00000 0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 0.00000 -0.00000 2.89517 R20 2.84786 0.00000 -0.00000 0.00000 0.00000 2.84786 R21 2.06714 -0.00000 0.00000 -0.00000 0.00000 2.06714 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 0.00000 0.00000 2.06054 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 -0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 0.00000 -0.00000 0.00000 2.78863 R34 2.61947 0.00000 0.00000 -0.00000 0.00000 2.61947 R35 2.04542 0.00000 0.00000 -0.00000 0.00000 2.04542 R36 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R40 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R41 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R45 2.61919 -0.00000 -0.00000 -0.00000 -0.00000 2.61919 R46 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R47 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R50 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R51 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A3 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A4 1.91014 0.00000 0.00000 -0.00000 0.00000 1.91014 A5 2.26904 -0.00000 -0.00000 0.00000 -0.00000 2.26904 A6 1.95396 -0.00000 0.00000 -0.00000 0.00000 1.95396 A7 1.79100 -0.00000 -0.00000 0.00000 -0.00000 1.79100 A8 1.79015 0.00000 0.00000 -0.00000 0.00000 1.79015 A9 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90909 -0.00000 -0.00000 0.00000 -0.00000 1.90909 A14 1.92250 0.00000 0.00000 -0.00000 0.00000 1.92251 A15 1.94338 -0.00000 0.00000 0.00000 0.00000 1.94338 A16 1.95865 0.00000 0.00000 -0.00000 -0.00000 1.95865 A17 1.85645 0.00000 -0.00000 -0.00000 -0.00000 1.85645 A18 1.92481 0.00000 -0.00000 0.00000 -0.00000 1.92481 A19 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A20 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A21 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A22 1.89763 -0.00000 -0.00000 0.00000 -0.00000 1.89763 A23 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A24 1.89732 -0.00000 -0.00000 0.00000 -0.00000 1.89732 A25 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A26 1.90842 0.00000 -0.00000 0.00000 0.00000 1.90842 A27 2.14664 0.00000 0.00000 -0.00000 0.00000 2.14664 A28 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A29 2.03110 -0.00000 -0.00000 -0.00000 -0.00000 2.03110 A30 1.92204 0.00000 0.00000 -0.00000 -0.00000 1.92204 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.91938 0.00000 -0.00000 -0.00000 -0.00000 1.91938 A33 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A34 1.89856 -0.00000 -0.00000 -0.00000 -0.00000 1.89856 A35 1.89322 0.00000 -0.00000 -0.00000 -0.00000 1.89322 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A38 2.18293 -0.00000 -0.00000 -0.00000 -0.00000 2.18293 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 A41 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A42 2.13237 0.00000 0.00000 -0.00000 0.00000 2.13237 A43 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A44 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A45 2.00316 -0.00000 -0.00000 0.00000 -0.00000 2.00316 A46 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A47 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A48 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A49 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A50 2.12362 -0.00000 0.00000 -0.00000 0.00000 2.12362 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A53 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A54 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A55 2.14086 0.00000 -0.00000 -0.00000 -0.00000 2.14085 A56 2.21337 0.00000 0.00000 -0.00000 0.00000 2.21338 A57 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.11194 -0.00000 -0.00000 0.00000 0.00000 2.11194 A59 2.24965 -0.00000 -0.00000 -0.00000 -0.00000 2.24965 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08512 -0.00000 -0.00000 0.00000 -0.00000 2.08512 A62 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A63 2.12276 0.00000 0.00000 -0.00000 0.00000 2.12276 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07775 -0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00438 0.00000 0.00000 -0.00000 0.00000 2.00438 A67 2.12333 -0.00000 0.00000 -0.00000 0.00000 2.12333 A68 2.15546 -0.00000 -0.00000 0.00000 -0.00000 2.15546 A69 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A70 2.10087 0.00000 0.00000 -0.00000 -0.00000 2.10087 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A73 2.07555 -0.00000 -0.00000 -0.00000 -0.00000 2.07555 A74 2.10141 -0.00000 -0.00000 0.00000 -0.00000 2.10141 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A77 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A78 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A81 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A82 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A83 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D3 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83084 0.00000 -0.00001 -0.00001 -0.00002 -2.83086 D6 -0.74548 -0.00000 -0.00001 -0.00001 -0.00002 -0.74550 D7 1.36992 0.00000 -0.00001 -0.00001 -0.00002 1.36990 D8 3.03580 -0.00000 0.00001 0.00000 0.00001 3.03581 D9 0.01144 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0.00001 1.92894 D64 -1.21814 0.00000 0.00000 0.00000 0.00000 -1.21813 D65 -2.17668 0.00000 0.00001 0.00000 0.00001 -2.17667 D66 0.95943 0.00000 0.00001 0.00000 0.00001 0.95944 D67 -0.10596 0.00000 0.00001 0.00000 0.00001 -0.10595 D68 3.03015 -0.00000 0.00001 0.00000 0.00001 3.03016 D69 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 D70 3.13336 0.00000 0.00001 0.00000 0.00001 3.13337 D71 -3.13978 -0.00000 -0.00001 -0.00000 -0.00001 -3.13979 D72 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D73 -3.13548 -0.00000 -0.00001 0.00000 -0.00001 -3.13549 D74 0.01410 0.00000 -0.00001 -0.00000 -0.00001 0.01409 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13088 0.00000 0.00000 -0.00000 0.00000 -3.13088 D77 3.13824 0.00000 0.00001 0.00000 0.00001 3.13824 D78 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 -0.00000 0.00000 0.00308 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13673 D81 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D82 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-0.00000 0.00000 -0.00000 3.13928 D101 -3.12982 0.00000 0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00997 -0.00000 -0.00000 0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 -0.00000 0.00000 0.00000 -3.11742 D105 3.13167 -0.00000 -0.00000 0.00000 -0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 -0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 -0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 0.00000 0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 0.00000 -0.00000 0.00000 3.13286 D120 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 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 0.000023 0.000004 NO Predicted change in Energy=-2.316665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752263 -1.716863 2.594900 2 9 0 -3.549019 -0.961871 1.776659 3 9 0 -6.994103 -0.947355 -1.385884 4 8 0 -0.814741 0.224934 -1.275967 5 7 0 -2.101910 2.015405 0.698691 6 7 0 1.550928 -1.060916 0.252295 7 7 0 -1.836211 2.723538 -0.423180 8 7 0 -3.642111 3.569124 0.631605 9 7 0 8.616247 1.014749 -1.665555 10 6 0 -1.510492 -0.227554 -0.142380 11 6 0 -0.881037 -1.589881 0.279227 12 6 0 -1.350832 0.812440 0.994252 13 6 0 -2.997668 -0.432029 -0.467446 14 6 0 -0.814500 -2.562926 -0.902278 15 6 0 0.484314 -1.420830 0.894339 16 6 0 -3.942820 -0.785173 0.493549 17 6 0 -3.470363 -0.263539 -1.768791 18 6 0 2.651577 -0.990970 1.079625 19 6 0 -5.287140 -0.963898 0.218973 20 6 0 -4.810626 -0.433415 -2.097512 21 6 0 -3.185556 2.525983 1.302950 22 6 0 2.407053 -1.309674 2.386696 23 6 0 -5.697936 -0.780526 -1.092159 24 6 0 3.945298 -0.575425 0.504095 25 6 0 -2.786476 3.642790 -0.416292 26 6 0 5.143794 -0.717371 1.213513 27 6 0 3.978003 -0.023371 -0.781861 28 6 0 6.346651 -0.308205 0.660808 29 6 0 5.176104 0.387212 -1.344903 30 6 0 6.366443 0.247974 -0.623233 31 6 0 7.610791 0.671971 -1.200516 32 1 0 -1.537710 -2.008198 1.047585 33 1 0 -0.294336 1.072324 1.085266 34 1 0 -1.710221 0.424355 1.946366 35 1 0 -0.148936 -2.172583 -1.672742 36 1 0 -1.807671 -2.710423 -1.333179 37 1 0 -0.435140 -3.531220 -0.567366 38 1 0 -0.997093 1.175217 -1.371433 39 1 0 -2.754315 0.001182 -2.537043 40 1 0 -5.985202 -1.234257 1.000751 41 1 0 -5.166131 -0.300264 -3.111887 42 1 0 -3.593503 2.113619 2.214424 43 1 0 3.090663 -1.315285 3.222509 44 1 0 -2.856927 4.391231 -1.192064 45 1 0 5.146237 -1.162937 2.202310 46 1 0 3.049895 0.079730 -1.331651 47 1 0 7.271350 -0.422573 1.214908 48 1 0 5.194714 0.816574 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443035 0.000000 3 F 8.743281 4.676589 0.000000 4 O 4.605397 4.266533 6.290537 0.000000 5 N 5.066728 3.481424 6.087442 2.960044 0.000000 6 N 2.560455 5.323810 8.701384 3.096027 4.796482 7 N 5.960383 4.621173 6.403600 2.830842 1.353013 8 N 7.148896 4.674370 5.975340 4.776658 2.188781 9 N 9.351761 12.796467 15.735663 9.472018 11.021337 10 C 3.851078 2.894396 5.668722 1.404931 2.467396 11 C 2.836571 3.123272 6.368281 2.390936 3.829434 12 C 3.658204 2.931274 6.372475 2.405504 1.448654 13 C 5.009066 2.370808 4.132866 2.418775 2.855203 14 C 3.924388 4.149418 6.405578 2.812794 5.018131 15 C 1.746809 4.154144 7.832644 3.017666 4.305176 16 C 5.227574 1.353762 3.587325 3.733146 3.357717 17 C 6.243758 3.614426 3.609843 2.744779 3.626943 18 C 2.535818 6.239720 9.955892 4.363782 5.637290 19 C 6.533481 2.333978 2.342982 4.863180 4.387717 20 C 7.389973 4.108542 2.353320 4.132246 4.599197 21 C 5.931046 3.538592 5.813685 4.191229 1.341681 22 C 1.716823 5.997325 10.136339 5.113714 5.851176 23 C 7.488404 3.588989 1.339461 4.989020 4.894463 24 C 3.983694 7.611410 11.107693 5.144625 6.581717 25 C 7.093366 5.156880 6.301878 4.038381 2.088110 26 C 4.710918 8.714466 12.415244 6.526069 7.761013 27 C 4.967476 8.005177 11.027497 4.824540 6.581336 28 C 6.084588 9.979815 13.511964 7.437800 8.762350 29 C 6.286457 9.364398 12.243230 5.993439 7.732838 30 C 6.762838 10.273246 13.435573 7.210824 8.751245 31 C 8.194578 11.665092 14.695561 8.437721 9.987410 32 H 2.779035 2.381536 6.067898 3.302795 4.077919 33 H 3.339750 3.899864 7.421089 2.562091 2.075130 34 H 3.327047 2.309027 6.395693 3.350385 2.059503 35 H 4.385499 4.992469 6.959869 2.519686 5.193943 36 H 4.792726 3.969990 5.478163 3.099275 5.152525 37 H 3.834285 4.668217 7.096924 3.841212 5.928412 38 H 5.211158 4.581480 6.361576 0.972319 2.492379 39 H 6.448613 4.490774 4.494517 2.324291 3.866872 40 H 6.940292 2.571228 2.606957 5.834925 5.072623 41 H 8.342755 5.191402 2.596015 4.751951 5.410386 42 H 5.805432 3.106808 5.822015 4.844737 2.128836 43 H 2.454235 6.804466 11.093924 6.153108 6.665280 44 H 8.042150 6.160196 6.756796 4.640646 3.128827 45 H 4.446118 8.707990 12.661338 7.039734 8.055952 46 H 4.891284 7.368324 10.096521 3.867764 5.866023 47 H 6.788082 10.848354 14.510088 8.485787 9.698877 48 H 7.106961 9.826712 12.352709 6.131572 7.994547 6 7 8 9 10 6 N 0.000000 7 N 5.123580 0.000000 8 N 6.967697 2.255851 0.000000 9 N 7.609551 10.663834 12.730637 0.000000 10 C 3.197272 2.982262 4.422400 10.315727 0.000000 11 C 2.488973 4.473401 5.861999 10.038162 1.558814 12 C 3.532729 2.428374 3.602885 10.317857 1.548875 13 C 4.647929 3.362817 4.199100 11.764848 1.535959 14 C 3.030565 5.405564 6.924610 10.115402 2.552608 15 C 1.295926 4.929146 6.480436 8.866422 2.545180 16 C 5.505951 4.193953 4.366851 12.869795 2.575182 17 C 5.471193 3.661113 4.525562 12.154457 2.547077 18 C 1.378694 6.016331 7.784966 6.865582 4.404420 19 C 6.838837 5.091017 4.839905 14.169357 3.864693 20 C 6.810633 4.649396 4.983355 13.511651 3.841329 21 C 6.033573 2.199837 1.321850 12.262888 3.532250 22 C 2.313115 6.493651 7.967145 7.770314 4.786895 23 C 7.377818 5.257272 5.110502 14.437715 4.329266 24 C 2.456036 6.720778 8.646521 5.390158 5.504960 25 C 6.433112 1.322148 1.354853 11.768151 4.084450 26 C 3.735057 7.952301 9.793099 4.831895 6.808662 27 C 2.834902 6.440438 8.542251 4.834452 5.529394 28 C 4.871593 8.793505 10.714938 3.509022 7.898500 29 C 4.217822 7.448528 9.580818 3.511581 6.821625 30 C 5.066451 8.570412 10.619595 2.595381 7.905912 31 C 6.468037 9.698404 11.763417 1.159612 9.226408 32 H 3.327088 4.964028 5.975622 10.936279 2.141833 33 H 2.941012 2.716486 4.200883 9.325708 2.162367 34 H 3.963710 3.304068 3.917955 10.955843 2.197212 35 H 2.798412 5.327317 7.104892 9.326714 2.824708 36 H 4.063838 5.509704 6.830685 11.074540 2.769648 37 H 3.273945 6.411380 7.882708 10.188203 3.500172 38 H 3.758882 2.000150 4.091342 9.619177 1.934403 39 H 5.238662 3.566869 4.853733 11.448865 2.708104 40 H 7.575189 5.908117 5.357128 15.012313 4.726863 41 H 7.550841 5.240314 5.595403 13.920312 4.710304 42 H 6.355532 3.227542 2.150854 12.858450 3.921040 43 H 3.355244 7.340111 8.712088 7.736557 5.803125 44 H 7.158301 2.101010 2.148986 11.969067 4.924216 45 H 4.091359 8.411449 10.104187 5.634152 7.119308 46 H 2.461069 5.629305 7.798281 5.654204 4.722914 47 H 5.835866 9.773894 11.635184 3.488798 8.888251 48 H 4.850070 7.532953 9.720989 3.493038 7.133050 11 12 13 14 15 11 C 0.000000 12 C 2.550121 0.000000 13 C 2.525523 2.529295 0.000000 14 C 1.532056 3.908654 3.081562 0.000000 15 C 1.507025 2.892272 3.867348 2.493819 0.000000 16 C 3.173011 3.085688 1.393390 3.859420 4.490457 17 C 3.557832 3.644798 1.394750 3.618236 4.906226 18 C 3.671335 4.390769 5.883860 4.291000 2.217238 19 C 4.450755 4.387591 2.448620 4.880430 5.828772 20 C 4.735818 4.804304 2.438019 4.683207 6.161376 21 C 4.826920 2.529375 3.452454 6.031744 5.404836 22 C 3.915544 4.534751 6.174738 4.771414 2.436475 23 C 5.073289 5.078185 2.793414 5.202013 6.525057 24 C 4.936922 5.496856 7.012077 5.346375 3.584050 25 C 5.612067 3.472980 4.080609 6.529608 6.168961 26 C 6.158957 6.675969 8.318079 6.586646 4.723079 27 C 5.214416 5.678876 6.994700 5.425119 4.119271 28 C 7.350359 7.785774 9.413001 7.668709 5.971555 29 C 6.575383 6.946464 8.261455 6.692277 5.504191 30 C 7.531143 7.905138 9.390060 7.716538 6.299791 31 C 8.911609 9.227536 10.690912 9.029897 7.717183 32 H 1.093884 2.827325 2.628898 2.152376 2.111176 33 H 2.842755 1.091791 3.461501 4.175637 2.618886 34 H 2.743000 1.089171 2.866601 4.223853 3.054088 35 H 2.164646 4.179447 3.549301 1.090393 2.748825 36 H 2.171201 4.246905 2.712318 1.092620 3.446458 37 H 2.164334 4.705798 4.022626 1.092554 2.726852 38 H 3.222408 2.419340 2.720796 3.771891 3.750700 39 H 3.737918 3.885608 2.128409 3.606936 4.928004 40 H 5.167162 5.066202 3.424111 5.667719 6.473081 41 H 5.614695 5.714455 3.422377 5.379471 7.016626 42 H 4.981804 2.865564 3.745366 6.269510 5.555497 43 H 4.951032 5.405480 7.173819 5.815563 3.496365 44 H 6.468581 4.456012 4.879417 7.253674 7.021184 45 H 6.341023 6.897349 8.601454 6.865044 4.848797 46 H 4.564511 5.031211 6.130397 4.701228 3.713343 47 H 8.288518 8.712977 10.405918 8.628126 6.867542 48 H 7.040396 7.345935 8.495960 7.042677 6.136456 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623587 6.791228 0.000000 19 C 1.383666 2.782515 7.985279 0.000000 20 C 2.755071 1.390404 8.129548 2.423753 0.000000 21 C 3.491752 4.159104 6.818428 4.215558 4.791871 22 C 6.646803 7.273685 1.367406 8.001199 8.542297 23 C 2.365359 2.384783 8.629907 1.386162 1.385113 24 C 7.890913 7.762429 1.475678 9.245005 9.135357 25 C 4.666026 4.190032 7.299447 5.280006 4.851715 26 C 9.115343 9.127091 2.510762 10.481138 10.494474 27 C 8.058935 7.517304 2.482092 9.366383 8.896014 28 C 10.301878 10.113294 3.780892 11.660628 11.493861 29 C 9.375989 8.681276 3.761776 10.665397 10.048614 30 C 10.420916 9.916486 4.270238 11.746656 11.294453 31 C 11.767712 11.135084 5.705981 13.078518 12.502724 32 H 2.754505 3.835486 4.311138 3.979370 4.804535 33 H 4.136648 4.474072 3.596612 5.461205 5.726622 34 H 2.925429 4.168176 4.666869 4.207788 5.167324 35 H 4.583806 3.832173 4.100562 5.607195 4.993645 36 H 3.406227 2.990241 5.353787 4.191209 3.845349 37 H 4.579316 4.618846 4.323573 5.545392 5.575179 38 H 3.999824 2.888767 4.900290 5.050714 4.202133 39 H 3.348938 1.083057 6.579387 3.865515 2.147202 40 H 2.151803 3.864852 8.640565 1.082387 3.408843 41 H 3.838072 2.163536 8.897326 3.398483 1.083084 42 H 3.389163 4.640264 7.065922 4.039968 5.153791 43 H 7.562944 8.310614 2.211318 8.906867 9.566122 44 H 5.551181 4.730307 8.029463 6.047675 5.283369 45 H 9.256000 9.530181 2.741044 10.622081 10.870134 46 H 7.278563 6.543905 2.668203 8.543989 7.914396 47 H 11.243195 11.149535 4.656573 12.609543 12.527825 48 H 9.700013 8.750812 4.629251 10.935662 10.086040 21 22 23 24 25 21 C 0.000000 22 C 6.867609 0.000000 23 C 4.793913 8.835908 0.000000 24 C 7.817032 2.539588 9.776607 0.000000 25 C 2.088616 7.704310 5.338457 7.997327 0.000000 26 C 8.938983 3.035940 11.084367 1.399933 9.195458 27 C 7.884302 3.763271 9.710476 1.399827 7.702763 28 C 9.965337 4.416114 12.180642 2.421252 10.009222 29 C 9.027892 4.946908 10.939481 2.420815 8.652387 30 C 10.007007 5.211785 12.117216 2.794780 9.764401 31 C 11.236807 6.623737 13.388193 4.230548 10.841769 32 H 4.831087 4.224016 4.836647 5.693119 5.969591 33 H 3.243404 3.829509 6.113356 4.585557 3.882362 34 H 2.647157 4.489175 5.156185 5.921538 4.135070 35 H 6.336587 4.874087 5.750330 4.904313 6.507984 36 H 6.022266 5.793398 4.349340 6.405501 6.493232 37 H 6.910325 4.662597 5.961438 5.391938 7.551029 38 H 3.710292 5.646807 5.099102 5.568625 3.194230 39 H 4.615857 7.252674 3.371003 7.380096 4.214253 40 H 4.697739 8.506261 2.160709 9.964716 6.002121 41 H 5.603672 9.413100 2.143075 9.806589 5.336354 42 H 1.080393 6.910520 4.872186 8.184724 3.148067 43 H 7.604668 1.079786 9.805191 2.944074 8.506712 44 H 3.132450 8.545018 5.901558 8.591560 1.080254 45 H 9.156188 2.749302 11.340011 2.161333 9.637429 46 H 7.197648 4.021168 8.793290 2.144979 6.899023 47 H 10.865018 5.081478 13.177748 3.404591 10.970317 48 H 9.296427 5.885196 11.079628 3.404221 8.682645 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385557 2.787995 0.000000 29 C 2.786869 1.386017 2.424182 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455532 1.435769 32 H 6.807074 6.140806 8.074821 7.519128 8.387942 33 H 5.726492 4.789529 6.796229 6.025016 6.925640 34 H 6.986997 6.324521 8.191611 7.632517 8.477408 35 H 6.201701 4.737553 7.149407 5.917440 7.029277 36 H 7.666860 6.402985 8.731529 7.639934 8.721941 37 H 6.497213 5.641528 7.608478 6.888014 7.781193 38 H 6.926350 5.151290 7.762804 6.223345 7.459306 39 H 8.772862 6.957397 9.651402 8.028809 9.322650 40 H 11.143024 10.193596 12.371247 11.519810 12.545815 41 H 11.188280 9.440385 12.115174 10.514594 11.810767 42 H 9.238867 8.418559 10.348218 9.620566 10.522995 43 H 2.934095 4.300162 4.263565 5.301775 5.288123 44 H 9.792658 8.146978 10.498747 8.976922 10.127226 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390817 1.083643 3.871561 2.148368 3.395533 47 H 2.147883 3.872026 1.084055 3.405647 2.155748 48 H 3.870977 2.148096 3.405604 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.238696 3.322200 0.000000 34 H 9.841009 2.599015 1.779351 0.000000 35 H 8.278156 3.058740 4.261123 4.720132 0.000000 36 H 10.008277 2.496805 4.737956 4.537813 1.776506 37 H 9.099709 2.478573 4.893224 4.857083 1.774729 38 H 8.624276 4.034606 2.557308 3.475650 3.466688 39 H 10.472426 4.285708 4.507767 4.622788 3.501467 40 H 13.904327 4.514572 6.141125 4.681949 6.487682 41 H 12.955629 5.777862 6.575293 6.168818 5.545175 42 H 11.801541 4.751544 3.639202 2.544055 6.733990 43 H 6.629019 5.160645 4.661191 5.263399 5.932406 44 H 11.108830 6.907174 4.771609 5.186597 7.116736 45 H 4.584772 6.835423 5.986987 7.042445 6.638846 46 H 4.601056 5.573718 4.243891 5.789894 3.927058 47 H 2.673484 8.952192 7.713049 9.051018 8.152405 48 H 2.675299 8.048724 6.475252 8.136745 6.159153 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969470 4.807584 0.000000 39 H 3.114197 4.662196 2.413470 0.000000 40 H 5.007800 6.207916 6.026115 4.947821 0.000000 41 H 4.500214 6.268648 4.752589 2.497633 4.296163 42 H 6.248685 7.041152 4.525518 5.267169 4.289697 43 H 6.833328 5.630702 6.634505 8.310794 9.344201 44 H 7.180135 8.307860 3.719396 4.592606 6.800049 45 H 7.953064 6.665707 7.481919 9.286300 11.196329 46 H 5.601866 5.076275 4.192826 5.928575 9.423357 47 H 9.703381 8.498834 8.809610 10.713107 13.283104 48 H 7.904884 7.330861 6.277389 7.993165 11.847295 41 42 43 44 45 41 H 0.000000 42 H 6.055542 0.000000 43 H 10.456074 7.579689 0.000000 44 H 5.570303 4.163439 9.350220 0.000000 45 H 11.633136 9.333757 2.299870 10.316065 0.000000 46 H 8.415268 7.800390 4.763203 7.314307 4.292755 47 H 13.169170 11.201621 4.722875 11.469447 2.457479 48 H 10.449399 9.982969 6.317879 8.883992 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833002 0.0629032 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6410238996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5988529398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-64642.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000066 -0.000001746 -0.000001243 2 9 0.000000028 -0.000001240 -0.000000436 3 9 -0.000000164 0.000000930 -0.000000269 4 8 -0.000000188 0.000000721 0.000000164 5 7 0.000000164 -0.000000262 0.000001868 6 7 0.000000029 -0.000000225 -0.000000693 7 7 -0.000000202 0.000000286 0.000002076 8 7 0.000000056 -0.000000373 0.000002713 9 7 -0.000000101 0.000001197 0.000000364 10 6 -0.000000048 -0.000000012 0.000000086 11 6 0.000000050 -0.000000063 -0.000001027 12 6 0.000000059 -0.000000708 0.000000567 13 6 -0.000000037 0.000000068 -0.000000218 14 6 -0.000000041 0.000000660 -0.000001700 15 6 0.000000106 -0.000000634 -0.000000943 16 6 0.000000130 -0.000000523 -0.000000237 17 6 -0.000000023 0.000001466 0.000000249 18 6 -0.000000018 -0.000000724 -0.000000818 19 6 -0.000000051 -0.000000141 -0.000000377 20 6 -0.000000188 0.000001419 0.000000006 21 6 0.000000073 -0.000001281 0.000001842 22 6 0.000000186 -0.000001788 -0.000000947 23 6 0.000000112 0.000000789 -0.000000186 24 6 0.000000047 -0.000000355 -0.000000551 25 6 0.000000053 0.000000328 0.000002806 26 6 0.000000115 -0.000000795 -0.000000752 27 6 -0.000000046 0.000000496 -0.000000126 28 6 -0.000000037 -0.000000369 -0.000000620 29 6 0.000000140 0.000000892 0.000000184 30 6 0.000000050 0.000000472 -0.000000102 31 6 -0.000000235 0.000000790 0.000000225 32 1 0.000000092 -0.000000867 -0.000001287 33 1 0.000000063 -0.000000846 0.000000823 34 1 0.000000073 -0.000001315 0.000000470 35 1 -0.000000042 0.000001154 -0.000001439 36 1 -0.000000075 0.000000956 -0.000001776 37 1 -0.000000040 0.000000366 -0.000002422 38 1 -0.000000005 0.000000990 0.000001008 39 1 -0.000000134 0.000001722 0.000000191 40 1 0.000000064 -0.000000752 -0.000000504 41 1 -0.000000149 0.000002169 0.000000128 42 1 0.000000084 -0.000001534 0.000001813 43 1 0.000000157 -0.000002291 -0.000001020 44 1 -0.000000084 0.000000841 0.000003341 45 1 0.000000109 -0.000001556 -0.000000979 46 1 -0.000000103 0.000000896 -0.000000055 47 1 0.000000036 -0.000000824 -0.000000595 48 1 -0.000000130 0.000001620 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000074 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= -2.50D-11 DEPred=-2.32D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-7.98854129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96486183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 -0.00000 0.00000 -0.00000 -0.00000 3.30099 R2 3.24433 0.00000 0.00000 0.00000 0.00000 3.24433 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.65494 -0.00000 0.00000 0.00000 0.00000 2.65494 R6 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 R7 2.55682 0.00000 0.00000 0.00000 0.00000 2.55682 R8 2.73756 0.00000 0.00000 0.00000 0.00000 2.73756 R9 2.53541 -0.00000 0.00000 -0.00000 -0.00000 2.53541 R10 2.44895 -0.00000 0.00000 0.00000 0.00000 2.44895 R11 2.60535 -0.00000 0.00000 -0.00000 -0.00000 2.60535 R12 2.49850 -0.00000 0.00000 0.00000 0.00000 2.49850 R13 2.49794 0.00000 0.00000 0.00000 0.00000 2.49794 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.19135 -0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 -0.00000 0.00000 -0.00000 -0.00000 2.94573 R17 2.92695 0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90254 -0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 0.00000 0.00000 0.00000 2.89517 R20 2.84786 -0.00000 0.00000 0.00000 0.00000 2.84786 R21 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 -0.00000 0.00000 0.00000 0.00000 2.05823 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R26 2.06054 0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R29 2.61475 0.00000 0.00000 -0.00000 -0.00000 2.61475 R30 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R31 2.04668 -0.00000 0.00000 0.00000 0.00000 2.04668 R32 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R33 2.78863 0.00000 0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 0.00000 0.00000 0.00000 2.61947 R35 2.04542 -0.00000 0.00000 -0.00000 -0.00000 2.04542 R36 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61748 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R39 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R40 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R41 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R42 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R45 2.61919 0.00000 0.00000 0.00000 0.00000 2.61919 R46 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R47 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R48 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R50 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R51 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87666 -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 0.000068 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.948040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716867 2.594893 2 9 0 -3.549005 -0.961900 1.776662 3 9 0 -6.994117 -0.947338 -1.385850 4 8 0 -0.814751 0.224922 -1.275980 5 7 0 -2.101899 2.015403 0.698681 6 7 0 1.550928 -1.060922 0.252290 7 7 0 -1.836193 2.723537 -0.423188 8 7 0 -3.642098 3.569124 0.631588 9 7 0 8.616247 1.014765 -1.665538 10 6 0 -1.510494 -0.227563 -0.142387 11 6 0 -0.881037 -1.589890 0.279216 12 6 0 -1.350827 0.812434 0.994242 13 6 0 -2.997672 -0.432035 -0.467443 14 6 0 -0.814496 -2.562928 -0.902294 15 6 0 0.484313 -1.420837 0.894331 16 6 0 -3.942816 -0.785188 0.493557 17 6 0 -3.470379 -0.263526 -1.768781 18 6 0 2.651575 -0.990973 1.079624 19 6 0 -5.287139 -0.963906 0.218991 20 6 0 -4.810646 -0.433395 -2.097491 21 6 0 -3.185550 2.525981 1.302932 22 6 0 2.407047 -1.309678 2.386694 23 6 0 -5.697947 -0.780516 -1.092134 24 6 0 3.945297 -0.575425 0.504097 25 6 0 -2.786456 3.642792 -0.416303 26 6 0 5.143788 -0.717353 1.213525 27 6 0 3.978006 -0.023386 -0.781865 28 6 0 6.346646 -0.308183 0.660823 29 6 0 5.176108 0.387200 -1.344903 30 6 0 6.366442 0.247981 -0.623223 31 6 0 7.610791 0.671982 -1.200502 32 1 0 -1.537709 -2.008212 1.047571 33 1 0 -0.294329 1.072312 1.085254 34 1 0 -1.710217 0.424353 1.946358 35 1 0 -0.148923 -2.172585 -1.672750 36 1 0 -1.807664 -2.710415 -1.333204 37 1 0 -0.435146 -3.531227 -0.567384 38 1 0 -0.997091 1.175208 -1.371441 39 1 0 -2.754338 0.001202 -2.537036 40 1 0 -5.985195 -1.234273 1.000772 41 1 0 -5.166160 -0.300229 -3.111862 42 1 0 -3.593502 2.113617 2.214404 43 1 0 3.090654 -1.315288 3.222509 44 1 0 -2.856900 4.391235 -1.192073 45 1 0 5.146229 -1.162907 2.202327 46 1 0 3.049901 0.079702 -1.331662 47 1 0 7.271342 -0.422537 1.214931 48 1 0 5.194721 0.816551 -2.340206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443010 0.000000 3 F 8.743271 4.676589 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066721 3.481449 6.087438 2.960043 0.000000 6 N 2.560455 5.323799 8.701391 3.096036 4.796476 7 N 5.960375 4.621202 6.403611 2.830843 1.353013 8 N 7.148890 4.674403 5.975327 4.776651 2.188782 9 N 9.351761 12.796457 15.735678 9.472029 11.021319 10 C 3.851074 2.894396 5.668721 1.404932 2.467398 11 C 2.836570 3.123263 6.368286 2.390935 3.829437 12 C 3.658197 2.931285 6.372469 2.405505 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149414 6.405597 2.812783 5.018131 15 C 1.746808 4.154129 7.832646 3.017671 4.305173 16 C 5.227557 1.353762 3.587325 3.733146 3.357731 17 C 6.243757 3.614426 3.609843 2.744776 3.626931 18 C 2.535818 6.239704 9.955895 4.363792 5.637279 19 C 6.533465 2.333978 2.342982 4.863179 4.387726 20 C 7.389970 4.108542 2.353320 4.132245 4.599185 21 C 5.931040 3.538620 5.813663 4.191222 1.341681 22 C 1.716823 5.997304 10.136334 5.113722 5.851166 23 C 7.488394 3.588989 1.339461 4.989019 4.894460 24 C 3.983694 7.611396 11.107700 5.144636 6.581704 25 C 7.093358 5.156914 6.301884 4.038378 2.088110 26 C 4.710919 8.714447 12.415248 6.526079 7.760992 27 C 4.967477 8.005171 11.027509 4.824554 6.581331 28 C 6.084588 9.979798 13.511971 7.437810 8.762328 29 C 6.286458 9.364392 12.243245 5.993452 7.732830 30 C 6.762838 10.273235 13.435585 7.210836 8.751229 31 C 8.194579 11.665082 14.695574 8.437732 9.987393 32 H 2.779034 2.381524 6.067898 3.302794 4.077930 33 H 3.339741 3.899869 7.421085 2.562096 2.075130 34 H 3.327041 2.309033 6.395681 3.350387 2.059502 35 H 4.385496 4.992470 6.959901 2.519682 5.193943 36 H 4.792731 3.969993 5.478185 3.099251 5.152522 37 H 3.834296 4.668203 7.096934 3.841206 5.928414 38 H 5.211153 4.581489 6.361582 0.972319 2.492375 39 H 6.448617 4.490774 4.494518 2.324287 3.866852 40 H 6.940272 2.571228 2.606956 5.834925 5.072637 41 H 8.342755 5.191403 2.596015 4.751948 5.410369 42 H 5.805429 3.106831 5.821981 4.844730 2.128836 43 H 2.454235 6.804442 11.093916 6.153116 6.665269 44 H 8.042142 6.160232 6.756810 4.640644 3.128827 45 H 4.446119 8.707968 12.661339 7.039742 8.055927 46 H 4.891284 7.368323 10.096537 3.867780 5.866027 47 H 6.788082 10.848335 14.510093 8.485796 9.698850 48 H 7.106961 9.826710 12.352727 6.131586 7.994544 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967691 2.255850 0.000000 9 N 7.609551 10.663810 12.730615 0.000000 10 C 3.197274 2.982268 4.422398 10.315728 0.000000 11 C 2.488973 4.473404 5.862000 10.038162 1.558813 12 C 3.532724 2.428374 3.602885 10.317846 1.548875 13 C 4.647933 3.362830 4.199099 11.764854 1.535959 14 C 3.030564 5.405564 6.924608 10.115401 2.552607 15 C 1.295926 4.929142 6.480433 8.866422 2.545180 16 C 5.505949 4.193976 4.366866 12.869794 2.575182 17 C 5.471206 3.661111 4.525535 12.154473 2.547077 18 C 1.378694 6.016318 7.784955 6.865582 4.404420 19 C 6.838837 5.091038 4.839914 14.169360 3.864692 20 C 6.810646 4.649396 4.983326 13.511670 3.841329 21 C 6.033568 2.199837 1.321850 12.262871 3.532246 22 C 2.313114 6.493639 7.967136 7.770314 4.786894 23 C 7.377824 5.257283 5.110490 14.437727 4.329265 24 C 2.456036 6.720761 8.646508 5.390158 5.504961 25 C 6.433105 1.322148 1.354853 11.768124 4.084453 26 C 3.735057 7.952276 9.793076 4.831895 6.808661 27 C 2.834900 6.440430 8.542245 4.834452 5.529398 28 C 4.871594 8.793479 10.714914 3.509022 7.898500 29 C 4.217820 7.448516 9.580809 3.511581 6.821629 30 C 5.066451 8.570392 10.619577 2.595381 7.905913 31 C 6.468037 9.698381 11.763396 1.159612 9.226409 32 H 3.327087 4.964038 5.975632 10.936278 2.141834 33 H 2.941002 2.716484 4.200885 9.325693 2.162368 34 H 3.963708 3.304068 3.917955 10.955832 2.197212 35 H 2.798405 5.327316 7.104891 9.326707 2.824712 36 H 4.063836 5.509698 6.830678 11.074535 2.769640 37 H 3.273953 6.411381 7.882707 10.188214 3.500170 38 H 3.758880 2.000150 4.091335 9.619174 1.934404 39 H 5.238680 3.566855 4.853696 11.448888 2.708103 40 H 7.575186 5.908142 5.357148 15.012312 4.726863 41 H 7.550858 5.240307 5.595363 13.920339 4.710303 42 H 6.355530 3.227542 2.150853 12.858438 3.921035 43 H 3.355244 7.340098 8.712078 7.736558 5.803123 44 H 7.158292 2.101011 2.148986 11.969036 4.924221 45 H 4.091361 8.411421 10.104159 5.634151 7.119306 46 H 2.461066 5.629308 7.798286 5.654204 4.722922 47 H 5.835867 9.773863 11.635154 3.488798 8.888249 48 H 4.850068 7.532948 9.720986 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892269 3.867348 2.493819 0.000000 16 C 3.173008 3.085691 1.393390 3.859423 4.490450 17 C 3.557840 3.644789 1.394750 3.618254 4.906233 18 C 3.671335 4.390761 5.883861 4.291001 2.217237 19 C 4.450755 4.387591 2.448620 4.880439 5.828767 20 C 4.735826 4.804295 2.438019 4.683228 6.161383 21 C 4.826921 2.529375 3.452446 6.031742 5.404833 22 C 3.915543 4.534744 6.174735 4.771417 2.436475 23 C 5.073293 5.078179 2.793414 5.202030 6.525058 24 C 4.936922 5.496847 7.012080 5.346375 3.584050 25 C 5.612070 3.472981 4.080618 6.529607 6.168957 26 C 6.158958 6.675954 8.318079 6.586652 4.723080 27 C 5.214414 5.678874 6.994708 5.425112 4.119270 28 C 7.350360 7.785759 9.413002 7.668713 5.971556 29 C 6.575382 6.946460 8.261463 6.692271 5.504190 30 C 7.531143 7.905128 9.390065 7.716538 6.299791 31 C 8.911609 9.227526 10.690918 9.029897 7.717183 32 H 1.093884 2.827334 2.628896 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175631 2.618879 34 H 2.743005 1.089171 2.866596 4.223858 3.054088 35 H 2.164646 4.179445 3.549317 1.090393 2.748821 36 H 2.171201 4.246901 2.712319 1.092620 3.446459 37 H 2.164334 4.705799 4.022626 1.092554 2.726859 38 H 3.222406 2.419337 2.720802 3.771883 3.750697 39 H 3.737928 3.885597 2.128408 3.606956 4.928015 40 H 5.167160 5.066204 3.424111 5.667726 6.473073 41 H 5.614705 5.714445 3.422377 5.379496 7.016637 42 H 4.981806 2.865566 3.745352 6.269510 5.555496 43 H 4.951031 5.405472 7.173813 5.815565 3.496365 44 H 6.468584 4.456013 4.879431 7.253673 7.021181 45 H 6.341026 6.897332 8.601452 6.865055 4.848798 46 H 4.564508 5.031216 6.130407 4.701214 3.713342 47 H 8.288519 8.712959 10.405918 8.628133 6.867543 48 H 7.040394 7.345934 8.495970 7.042667 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791237 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129557 2.423753 0.000000 21 C 3.491758 4.159074 6.818420 4.215557 4.791839 22 C 6.646791 7.273689 1.367406 8.001187 8.542300 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890909 7.762442 1.475678 9.245003 9.135369 25 C 4.666050 4.190021 7.299435 5.280027 4.851705 26 C 9.115335 9.127102 2.510762 10.481132 10.494486 27 C 8.058937 7.517320 2.482092 9.366387 8.896032 28 C 10.301871 10.113306 3.780892 11.660624 11.493875 29 C 9.375991 8.681293 3.761776 10.665402 10.048633 30 C 10.420914 9.916501 4.270238 11.746657 11.294470 31 C 11.767711 11.135100 5.705981 13.078521 12.502742 32 H 2.754499 3.835490 4.311137 3.979365 4.804538 33 H 4.136649 4.474067 3.596599 5.461204 5.726617 34 H 2.925425 4.168165 4.666863 4.207782 5.167311 35 H 4.583818 3.832206 4.100555 5.607215 4.993682 36 H 3.406234 2.990253 5.353786 4.191223 3.845369 37 H 4.579310 4.618859 4.323583 5.545391 5.575195 38 H 3.999833 2.888769 4.900288 5.050722 4.202137 39 H 3.348938 1.083057 6.579402 3.865515 2.147203 40 H 2.151803 3.864852 8.640556 1.082387 3.408843 41 H 3.838073 2.163536 8.897340 3.398483 1.083084 42 H 3.389160 4.640230 7.065918 4.039954 5.153751 43 H 7.562928 8.310616 2.211319 8.906852 9.566122 44 H 5.551209 4.730302 8.029450 6.047703 5.283367 45 H 9.255988 9.530190 2.741045 10.622071 10.870143 46 H 7.278569 6.543923 2.668203 8.543997 7.914415 47 H 11.243186 11.149547 4.656573 12.609537 12.527837 48 H 9.700019 8.750831 4.629251 10.935671 10.086062 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793892 8.835903 0.000000 24 C 7.817021 2.539588 9.776613 0.000000 25 C 2.088615 7.704299 5.338463 7.997311 0.000000 26 C 8.938964 3.035939 11.084370 1.399933 9.195432 27 C 7.884299 3.763272 9.710487 1.399827 7.702755 28 C 9.965317 4.416114 12.180648 2.421252 10.009194 29 C 9.027886 4.946909 10.939493 2.420815 8.652375 30 C 10.006993 5.211786 12.117226 2.794780 9.764379 31 C 11.236791 6.623738 13.388204 4.230548 10.841744 32 H 4.831097 4.224015 4.836647 5.693118 5.969602 33 H 3.243407 3.829498 6.113352 4.585544 3.882362 34 H 2.647157 4.489168 5.156173 5.921530 4.135070 35 H 6.336585 4.874082 5.750360 4.904306 6.507984 36 H 6.022261 5.793401 4.349359 6.405498 6.493226 37 H 6.910323 4.662609 5.961446 5.391949 7.551029 38 H 3.710284 5.646804 5.099109 5.568622 3.194227 39 H 4.615821 7.252683 3.371002 7.380115 4.214228 40 H 4.697747 8.506245 2.160709 9.964710 6.002150 41 H 5.603632 9.413107 2.143075 9.806607 5.336333 42 H 1.080393 6.910516 4.872154 8.184717 3.148066 43 H 7.604660 1.079786 9.805184 2.944075 8.506699 44 H 3.132449 8.545006 5.901572 8.591542 1.080254 45 H 9.156164 2.749300 11.340011 2.161333 9.637399 46 H 7.197654 4.021170 8.793304 2.144979 6.899026 47 H 10.864993 5.081477 13.177752 3.404590 10.970283 48 H 9.296426 5.885198 11.079644 3.404221 8.682639 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140804 8.074820 7.519127 8.387941 33 H 5.726472 4.789523 6.796210 6.025009 6.925626 34 H 6.986983 6.324520 8.191597 7.632513 8.477399 35 H 6.201699 4.737538 7.149404 5.917427 7.029269 36 H 7.666864 6.402973 8.731531 7.639923 8.721937 37 H 6.497233 5.641529 7.608496 6.888017 7.781204 38 H 6.926344 5.151293 7.762798 6.223347 7.459303 39 H 8.772880 6.957419 9.651421 8.028832 9.322672 40 H 11.143013 10.193597 12.371238 11.519812 12.545812 41 H 11.188298 9.440408 12.115194 10.514619 11.810791 42 H 9.238853 8.418559 10.348202 9.620564 10.522986 43 H 2.934094 4.300165 4.263565 5.301777 5.288124 44 H 9.792629 8.146968 10.498715 8.976908 10.127200 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238682 3.322204 0.000000 34 H 9.840998 2.599029 1.779351 0.000000 35 H 8.278149 3.058740 4.261114 4.720134 0.000000 36 H 10.008272 2.496809 4.737947 4.537818 1.776506 37 H 9.099720 2.478568 4.893221 4.857089 1.774729 38 H 8.624274 4.034606 2.557306 3.475647 3.466684 39 H 10.472448 4.285713 4.507761 4.622776 3.501504 40 H 13.904325 4.514566 6.141126 4.681945 6.487698 41 H 12.955654 5.777867 6.575286 6.168804 5.545217 42 H 11.801529 4.751554 3.639208 2.544057 6.733990 43 H 6.629021 5.160643 4.661180 5.263390 5.932401 44 H 11.108801 6.907185 4.771608 5.186597 7.116736 45 H 4.584772 6.835425 5.986964 7.042427 6.638848 46 H 4.601056 5.573715 4.243895 5.789899 3.927036 47 H 2.673484 8.952192 7.713026 9.051001 8.152404 48 H 2.675298 8.048722 6.475250 8.136745 6.159136 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807579 0.000000 39 H 3.114204 4.662213 2.413466 0.000000 40 H 5.007815 6.207911 6.026125 4.947820 0.000000 41 H 4.500235 6.268669 4.752591 2.497634 4.296163 42 H 6.248682 7.041153 4.525511 5.267132 4.289693 43 H 6.833332 5.630714 6.634501 8.310802 9.344181 44 H 7.180129 8.307860 3.719394 4.592585 6.800085 45 H 7.953074 6.665733 7.481911 9.286317 11.196314 46 H 5.601847 5.076266 4.192835 5.928598 9.423362 47 H 9.703387 8.498856 8.809602 10.713126 13.283093 48 H 7.904868 7.330857 6.277394 7.993189 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055495 0.000000 43 H 10.456079 7.579684 0.000000 44 H 5.570289 4.163438 9.350206 0.000000 45 H 11.633151 9.333738 2.299866 10.316033 0.000000 46 H 8.415291 7.800398 4.763206 7.314308 4.292755 47 H 13.169190 11.201601 4.722873 11.469410 2.457479 48 H 10.449426 9.982971 6.317882 8.883984 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833008 0.0629033 0.0598303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.6412624064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5990914514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64642.chk" 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3444 3028. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3444 3028. Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -1794.98757856 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 0.000000326 -0.000001986 -0.000001083 2 9 0.000000140 -0.000001229 -0.000000341 3 9 0.000000049 0.000000931 -0.000000269 4 8 -0.000000010 0.000001172 0.000000419 5 7 -0.000000106 -0.000000611 0.000001257 6 7 -0.000000135 -0.000000180 -0.000000889 7 7 0.000000189 0.000000329 0.000002043 8 7 0.000000043 -0.000000672 0.000002930 9 7 -0.000000086 0.000001113 0.000000292 10 6 -0.000000068 0.000000201 -0.000000222 11 6 0.000000078 -0.000000344 -0.000000964 12 6 0.000000008 -0.000000767 0.000000747 13 6 -0.000000035 0.000000404 0.000000226 14 6 -0.000000026 0.000000686 -0.000001633 15 6 -0.000000099 -0.000000575 -0.000001056 16 6 -0.000000018 -0.000000250 -0.000000517 17 6 -0.000000169 0.000001135 -0.000000070 18 6 0.000000280 -0.000000887 -0.000000564 19 6 0.000000012 -0.000000152 -0.000000324 20 6 0.000000022 0.000001394 -0.000000027 21 6 -0.000000067 -0.000000606 0.000002363 22 6 -0.000000024 -0.000001556 -0.000001023 23 6 -0.000000248 0.000000659 -0.000000130 24 6 0.000000061 -0.000000406 -0.000000504 25 6 0.000000012 0.000000119 0.000002629 26 6 -0.000000041 -0.000000927 -0.000000626 27 6 -0.000000031 0.000000606 -0.000000115 28 6 0.000000168 -0.000000538 -0.000000449 29 6 -0.000000232 0.000001060 -0.000000072 30 6 -0.000000129 0.000000325 0.000000028 31 6 0.000000150 0.000001016 0.000000116 32 1 0.000000035 -0.000000753 -0.000001253 33 1 0.000000056 -0.000000739 0.000000832 34 1 0.000000100 -0.000001445 0.000000472 35 1 -0.000000103 0.000001144 -0.000001476 36 1 -0.000000062 0.000000906 -0.000001760 37 1 -0.000000005 0.000000376 -0.000002400 38 1 -0.000000037 0.000000899 0.000000938 39 1 -0.000000184 0.000001710 0.000000190 40 1 0.000000046 -0.000000699 -0.000000501 41 1 -0.000000143 0.000002110 0.000000108 42 1 0.000000182 -0.000001662 0.000001719 43 1 0.000000163 -0.000002292 -0.000001045 44 1 -0.000000076 0.000000788 0.000003305 45 1 0.000000117 -0.000001592 -0.000001068 46 1 -0.000000074 0.000001005 -0.000000008 47 1 0.000000078 -0.000000918 -0.000000627 48 1 -0.000000111 0.000001698 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000127 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= -2.46D-11 DEPred=-1.95D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00518 0.00617 0.00674 0.00906 Eigenvalues --- 0.01078 0.01242 0.01460 0.01596 0.01761 Eigenvalues --- 0.01841 0.02025 0.02066 0.02099 0.02124 Eigenvalues --- 0.02151 0.02164 0.02185 0.02207 0.02211 Eigenvalues --- 0.02216 0.02226 0.02252 0.02272 0.02286 Eigenvalues --- 0.02296 0.02350 0.02503 0.02514 0.02664 Eigenvalues --- 0.02929 0.03058 0.03934 0.04079 0.04275 Eigenvalues --- 0.05043 0.05549 0.05586 0.05640 0.05703 Eigenvalues --- 0.05897 0.05945 0.06466 0.06557 0.07681 Eigenvalues --- 0.07860 0.08438 0.08892 0.09684 0.12868 Eigenvalues --- 0.13925 0.14784 0.15315 0.15961 0.15999 Eigenvalues --- 0.15999 0.16006 0.16011 0.16021 0.16024 Eigenvalues --- 0.16036 0.16186 0.16219 0.16628 0.17520 Eigenvalues --- 0.18447 0.19763 0.21552 0.21916 0.22482 Eigenvalues --- 0.22810 0.22929 0.23442 0.23961 0.24247 Eigenvalues --- 0.24338 0.24815 0.24978 0.25274 0.25386 Eigenvalues --- 0.25588 0.25959 0.26451 0.27653 0.27923 Eigenvalues --- 0.28746 0.29976 0.30864 0.31586 0.32213 Eigenvalues --- 0.32766 0.33771 0.34456 0.34537 0.34617 Eigenvalues --- 0.34693 0.34895 0.34930 0.35141 0.35350 Eigenvalues --- 0.35464 0.35493 0.35567 0.35620 0.35696 Eigenvalues --- 0.35867 0.35965 0.36084 0.36123 0.36890 Eigenvalues --- 0.37467 0.41336 0.42478 0.42672 0.43188 Eigenvalues --- 0.43652 0.44016 0.44680 0.45952 0.46672 Eigenvalues --- 0.46716 0.47226 0.47587 0.47864 0.47917 Eigenvalues --- 0.48174 0.50006 0.50943 0.51982 0.52835 Eigenvalues --- 0.53395 0.54489 0.56006 0.57617 0.61760 Eigenvalues --- 0.63459 0.67116 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.24138922D-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= 2.96486169D-03 Quartic linear search produced a step of -0.23636. Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30099 0.00000 0.00000 -0.00000 0.00000 3.30099 R2 3.24433 -0.00000 -0.00000 -0.00000 -0.00000 3.24433 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.65494 0.00000 -0.00000 0.00000 0.00000 2.65494 R6 1.83742 -0.00000 -0.00000 -0.00000 -0.00000 1.83742 R7 2.55682 -0.00000 -0.00000 0.00000 -0.00000 2.55682 R8 2.73756 -0.00000 -0.00000 -0.00000 -0.00000 2.73756 R9 2.53541 0.00000 0.00000 0.00000 0.00000 2.53541 R10 2.44895 0.00000 -0.00000 0.00000 -0.00000 2.44895 R11 2.60535 0.00000 0.00000 0.00000 0.00000 2.60535 R12 2.49850 -0.00000 -0.00000 -0.00000 -0.00000 2.49850 R13 2.49794 -0.00000 -0.00000 -0.00000 -0.00000 2.49794 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.19135 0.00000 0.00000 -0.00000 -0.00000 2.19135 R16 2.94573 0.00000 0.00000 0.00000 0.00000 2.94573 R17 2.92695 -0.00000 -0.00000 -0.00000 -0.00000 2.92695 R18 2.90254 0.00000 0.00000 -0.00000 -0.00000 2.90254 R19 2.89517 -0.00000 -0.00000 -0.00000 -0.00000 2.89517 R20 2.84786 -0.00000 -0.00000 -0.00000 -0.00000 2.84786 R21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05823 0.00000 -0.00000 -0.00000 -0.00000 2.05823 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R29 2.61475 0.00000 0.00000 0.00000 0.00000 2.61475 R30 2.62748 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R31 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R32 2.58402 -0.00000 -0.00000 -0.00000 -0.00000 2.58402 R33 2.78863 0.00000 -0.00000 0.00000 0.00000 2.78863 R34 2.61947 -0.00000 -0.00000 -0.00000 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-0.00000 -1.21814 D65 -2.17668 0.00000 0.00000 0.00000 0.00000 -2.17668 D66 0.95944 -0.00000 0.00000 -0.00000 -0.00000 0.95943 D67 -0.10596 0.00000 0.00000 -0.00000 0.00000 -0.10596 D68 3.03016 -0.00000 0.00000 -0.00000 -0.00000 3.03015 D69 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 D70 3.13336 0.00000 0.00000 0.00000 0.00001 3.13337 D71 -3.13978 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00477 0.00000 -0.00000 0.00000 -0.00000 -0.00477 D73 -3.13549 -0.00000 -0.00000 -0.00001 -0.00001 -3.13549 D74 0.01409 -0.00000 -0.00000 -0.00000 -0.00000 0.01409 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D76 -3.13088 0.00000 0.00000 0.00000 0.00000 -3.13088 D77 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D80 -3.13673 0.00000 0.00000 -0.00000 0.00000 -3.13673 D81 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D82 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D83 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D84 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D85 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D86 -3.12287 -0.00000 0.00000 -0.00000 -0.00000 -3.12287 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D89 -2.93238 0.00000 0.00000 0.00001 0.00001 -2.93237 D90 0.21103 0.00000 0.00000 0.00001 0.00001 0.21103 D91 0.22473 0.00000 0.00000 0.00000 0.00001 0.22474 D92 -2.91505 0.00000 0.00000 0.00000 0.00001 -2.91504 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D95 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D98 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D100 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D101 -3.12982 -0.00000 -0.00000 -0.00000 -0.00000 -3.12982 D102 0.02598 0.00000 0.00000 -0.00000 0.00000 0.02598 D103 0.00997 -0.00000 -0.00000 -0.00000 -0.00000 0.00997 D104 -3.11742 0.00000 0.00000 0.00000 0.00000 -3.11742 D105 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D106 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D107 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D108 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D109 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D110 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D111 3.12262 -0.00000 -0.00000 -0.00000 -0.00000 3.12262 D112 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13863 0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D116 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D117 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D119 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D120 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D121 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D124 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.219706D-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) 1.7468 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7168 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3538 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3395 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4049 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9723 -DE/DX = 0.0 ! ! R7 R(5,7) 1.353 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4487 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3417 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2959 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3787 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3221 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3219 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3549 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1596 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5588 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5489 -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) 1.507 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0939 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0892 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3934 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3948 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0926 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3837 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3904 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3674 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3862 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3851 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0804 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3999 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3998 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0803 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0846 -DE/DX = 0.0 ! ! R45 R(27,29) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0836 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3995 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.399 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4358 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4038 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5249 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1303 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4432 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0066 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9535 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6167 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.568 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4415 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9539 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5855 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2864 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3826 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.1515 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3474 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.2224 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3667 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2837 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.9585 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4622 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7573 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.7264 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6473 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7084 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6071 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3442 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9936 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6324 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3737 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1245 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5116 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9725 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.935 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7795 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4738 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7741 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1526 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.0726 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3045 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9907 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7037 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1757 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8588 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9639 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7728 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.6944 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5275 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.293 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0325 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6744 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4584 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5203 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0214 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5204 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.662 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.817 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0941 -DE/DX = 0.0 ! ! A58 A(1,22,43) 121.0053 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8953 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5364 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4686 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.995 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6249 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3288 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0462 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8426 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6577 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.4989 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7394 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3709 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8848 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6776 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9204 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.402 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7124 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3628 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9237 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7667 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3385 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8948 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0554 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9029 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0414 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9448 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9557 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3946 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8862 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3349 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.8997 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.1953 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -42.7132 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 78.4907 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.9389 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.6552 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.1508 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.2341 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.5851 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.571 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.0441 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.6931 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.0159 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2546 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.4274 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8431 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3343 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9594 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0668 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1463 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1039 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.5708 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.88 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4045 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4789 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8532 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.8968 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.2798 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4731 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.5239 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.3473 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.8997 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.1843 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.6391 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.3921 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8283 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.5674 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.2498 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.4733 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.131 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.5514 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.6402 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.0359 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.2817 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.3147 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.4789 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.5505 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.656 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.823 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9706 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0476 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3553 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.0865 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2172 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.38 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6487 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9419 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6552 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0761 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.52 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.7941 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.7144 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.9715 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.0709 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.615 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0947 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.5287 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.8964 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2731 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.6506 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8073 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1561 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.386 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8082 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0902 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1767 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7217 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0455 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9735 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5782 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4408 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2299 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9271 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3709 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2138 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -168.0127 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.0913 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 12.8766 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -167.0194 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9939 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0453 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1084 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.943 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9003 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1515 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.081 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8672 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3253 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.4888 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.571 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6149 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4314 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.4874 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4673 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.6139 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2849 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8938 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9129 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.696 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0799 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.83 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9974 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0875 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.111 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9304 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.4996 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3198 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.2129 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9679 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.8768 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752257 -1.716867 2.594893 2 9 0 -3.549005 -0.961900 1.776662 3 9 0 -6.994117 -0.947338 -1.385850 4 8 0 -0.814751 0.224922 -1.275980 5 7 0 -2.101899 2.015403 0.698681 6 7 0 1.550928 -1.060922 0.252290 7 7 0 -1.836193 2.723537 -0.423188 8 7 0 -3.642098 3.569124 0.631588 9 7 0 8.616247 1.014765 -1.665538 10 6 0 -1.510494 -0.227563 -0.142387 11 6 0 -0.881037 -1.589890 0.279216 12 6 0 -1.350827 0.812434 0.994242 13 6 0 -2.997672 -0.432035 -0.467443 14 6 0 -0.814496 -2.562928 -0.902294 15 6 0 0.484313 -1.420837 0.894331 16 6 0 -3.942816 -0.785188 0.493557 17 6 0 -3.470379 -0.263526 -1.768781 18 6 0 2.651575 -0.990973 1.079624 19 6 0 -5.287139 -0.963906 0.218991 20 6 0 -4.810646 -0.433395 -2.097491 21 6 0 -3.185550 2.525981 1.302932 22 6 0 2.407047 -1.309678 2.386694 23 6 0 -5.697947 -0.780516 -1.092134 24 6 0 3.945297 -0.575425 0.504097 25 6 0 -2.786456 3.642792 -0.416303 26 6 0 5.143788 -0.717353 1.213525 27 6 0 3.978006 -0.023386 -0.781865 28 6 0 6.346646 -0.308183 0.660823 29 6 0 5.176108 0.387200 -1.344903 30 6 0 6.366442 0.247981 -0.623223 31 6 0 7.610791 0.671982 -1.200502 32 1 0 -1.537709 -2.008212 1.047571 33 1 0 -0.294329 1.072312 1.085254 34 1 0 -1.710217 0.424353 1.946358 35 1 0 -0.148923 -2.172585 -1.672750 36 1 0 -1.807664 -2.710415 -1.333204 37 1 0 -0.435146 -3.531227 -0.567384 38 1 0 -0.997091 1.175208 -1.371441 39 1 0 -2.754338 0.001202 -2.537036 40 1 0 -5.985195 -1.234273 1.000772 41 1 0 -5.166160 -0.300229 -3.111862 42 1 0 -3.593502 2.113617 2.214404 43 1 0 3.090654 -1.315288 3.222509 44 1 0 -2.856900 4.391235 -1.192073 45 1 0 5.146229 -1.162907 2.202327 46 1 0 3.049901 0.079702 -1.331662 47 1 0 7.271342 -0.422537 1.214931 48 1 0 5.194721 0.816551 -2.340206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443010 0.000000 3 F 8.743271 4.676589 0.000000 4 O 4.605400 4.266534 6.290536 0.000000 5 N 5.066721 3.481449 6.087438 2.960043 0.000000 6 N 2.560455 5.323799 8.701391 3.096036 4.796476 7 N 5.960375 4.621202 6.403611 2.830843 1.353013 8 N 7.148890 4.674403 5.975327 4.776651 2.188782 9 N 9.351761 12.796457 15.735678 9.472029 11.021319 10 C 3.851074 2.894396 5.668721 1.404932 2.467398 11 C 2.836570 3.123263 6.368286 2.390935 3.829437 12 C 3.658197 2.931285 6.372469 2.405505 1.448654 13 C 5.009058 2.370808 4.132866 2.418775 2.855207 14 C 3.924391 4.149414 6.405597 2.812783 5.018131 15 C 1.746808 4.154129 7.832646 3.017671 4.305173 16 C 5.227557 1.353762 3.587325 3.733146 3.357731 17 C 6.243757 3.614426 3.609843 2.744776 3.626931 18 C 2.535818 6.239704 9.955895 4.363792 5.637279 19 C 6.533465 2.333978 2.342982 4.863179 4.387726 20 C 7.389970 4.108542 2.353320 4.132245 4.599185 21 C 5.931040 3.538620 5.813663 4.191222 1.341681 22 C 1.716823 5.997304 10.136334 5.113722 5.851166 23 C 7.488394 3.588989 1.339461 4.989019 4.894460 24 C 3.983694 7.611396 11.107700 5.144636 6.581704 25 C 7.093358 5.156914 6.301884 4.038378 2.088110 26 C 4.710919 8.714447 12.415248 6.526079 7.760992 27 C 4.967477 8.005171 11.027509 4.824554 6.581331 28 C 6.084588 9.979798 13.511971 7.437810 8.762328 29 C 6.286458 9.364392 12.243245 5.993452 7.732830 30 C 6.762838 10.273235 13.435585 7.210836 8.751229 31 C 8.194579 11.665082 14.695574 8.437732 9.987393 32 H 2.779034 2.381524 6.067898 3.302794 4.077930 33 H 3.339741 3.899869 7.421085 2.562096 2.075130 34 H 3.327041 2.309033 6.395681 3.350387 2.059502 35 H 4.385496 4.992470 6.959901 2.519682 5.193943 36 H 4.792731 3.969993 5.478185 3.099251 5.152522 37 H 3.834296 4.668203 7.096934 3.841206 5.928414 38 H 5.211153 4.581489 6.361582 0.972319 2.492375 39 H 6.448617 4.490774 4.494518 2.324287 3.866852 40 H 6.940272 2.571228 2.606956 5.834925 5.072637 41 H 8.342755 5.191403 2.596015 4.751948 5.410369 42 H 5.805429 3.106831 5.821981 4.844730 2.128836 43 H 2.454235 6.804442 11.093916 6.153116 6.665269 44 H 8.042142 6.160232 6.756810 4.640644 3.128827 45 H 4.446119 8.707968 12.661339 7.039742 8.055927 46 H 4.891284 7.368323 10.096537 3.867780 5.866027 47 H 6.788082 10.848335 14.510093 8.485796 9.698850 48 H 7.106961 9.826710 12.352727 6.131586 7.994544 6 7 8 9 10 6 N 0.000000 7 N 5.123572 0.000000 8 N 6.967691 2.255850 0.000000 9 N 7.609551 10.663810 12.730615 0.000000 10 C 3.197274 2.982268 4.422398 10.315728 0.000000 11 C 2.488973 4.473404 5.862000 10.038162 1.558813 12 C 3.532724 2.428374 3.602885 10.317846 1.548875 13 C 4.647933 3.362830 4.199099 11.764854 1.535959 14 C 3.030564 5.405564 6.924608 10.115401 2.552607 15 C 1.295926 4.929142 6.480433 8.866422 2.545180 16 C 5.505949 4.193976 4.366866 12.869794 2.575182 17 C 5.471206 3.661111 4.525535 12.154473 2.547077 18 C 1.378694 6.016318 7.784955 6.865582 4.404420 19 C 6.838837 5.091038 4.839914 14.169360 3.864692 20 C 6.810646 4.649396 4.983326 13.511670 3.841329 21 C 6.033568 2.199837 1.321850 12.262871 3.532246 22 C 2.313114 6.493639 7.967136 7.770314 4.786894 23 C 7.377824 5.257283 5.110490 14.437727 4.329265 24 C 2.456036 6.720761 8.646508 5.390158 5.504961 25 C 6.433105 1.322148 1.354853 11.768124 4.084453 26 C 3.735057 7.952276 9.793076 4.831895 6.808661 27 C 2.834900 6.440430 8.542245 4.834452 5.529398 28 C 4.871594 8.793479 10.714914 3.509022 7.898500 29 C 4.217820 7.448516 9.580809 3.511581 6.821629 30 C 5.066451 8.570392 10.619577 2.595381 7.905913 31 C 6.468037 9.698381 11.763396 1.159612 9.226409 32 H 3.327087 4.964038 5.975632 10.936278 2.141834 33 H 2.941002 2.716484 4.200885 9.325693 2.162368 34 H 3.963708 3.304068 3.917955 10.955832 2.197212 35 H 2.798405 5.327316 7.104891 9.326707 2.824712 36 H 4.063836 5.509698 6.830678 11.074535 2.769640 37 H 3.273953 6.411381 7.882707 10.188214 3.500170 38 H 3.758880 2.000150 4.091335 9.619174 1.934404 39 H 5.238680 3.566855 4.853696 11.448888 2.708103 40 H 7.575186 5.908142 5.357148 15.012312 4.726863 41 H 7.550858 5.240307 5.595363 13.920339 4.710303 42 H 6.355530 3.227542 2.150853 12.858438 3.921035 43 H 3.355244 7.340098 8.712078 7.736558 5.803123 44 H 7.158292 2.101011 2.148986 11.969036 4.924221 45 H 4.091361 8.411421 10.104159 5.634151 7.119306 46 H 2.461066 5.629308 7.798286 5.654204 4.722922 47 H 5.835867 9.773863 11.635154 3.488798 8.888249 48 H 4.850068 7.532948 9.720986 3.493037 7.133055 11 12 13 14 15 11 C 0.000000 12 C 2.550122 0.000000 13 C 2.525524 2.529293 0.000000 14 C 1.532056 3.908653 3.081567 0.000000 15 C 1.507025 2.892269 3.867348 2.493819 0.000000 16 C 3.173008 3.085691 1.393390 3.859423 4.490450 17 C 3.557840 3.644789 1.394750 3.618254 4.906233 18 C 3.671335 4.390761 5.883861 4.291001 2.217237 19 C 4.450755 4.387591 2.448620 4.880439 5.828767 20 C 4.735826 4.804295 2.438019 4.683228 6.161383 21 C 4.826921 2.529375 3.452446 6.031742 5.404833 22 C 3.915543 4.534744 6.174735 4.771417 2.436475 23 C 5.073293 5.078179 2.793414 5.202030 6.525058 24 C 4.936922 5.496847 7.012080 5.346375 3.584050 25 C 5.612070 3.472981 4.080618 6.529607 6.168957 26 C 6.158958 6.675954 8.318079 6.586652 4.723080 27 C 5.214414 5.678874 6.994708 5.425112 4.119270 28 C 7.350360 7.785759 9.413002 7.668713 5.971556 29 C 6.575382 6.946460 8.261463 6.692271 5.504190 30 C 7.531143 7.905128 9.390065 7.716538 6.299791 31 C 8.911609 9.227526 10.690918 9.029897 7.717183 32 H 1.093884 2.827334 2.628896 2.152375 2.111176 33 H 2.842752 1.091791 3.461501 4.175631 2.618879 34 H 2.743005 1.089171 2.866596 4.223858 3.054088 35 H 2.164646 4.179445 3.549317 1.090393 2.748821 36 H 2.171201 4.246901 2.712319 1.092620 3.446459 37 H 2.164334 4.705799 4.022626 1.092554 2.726859 38 H 3.222406 2.419337 2.720802 3.771883 3.750697 39 H 3.737928 3.885597 2.128408 3.606956 4.928015 40 H 5.167160 5.066204 3.424111 5.667726 6.473073 41 H 5.614705 5.714445 3.422377 5.379496 7.016637 42 H 4.981806 2.865566 3.745352 6.269510 5.555496 43 H 4.951031 5.405472 7.173813 5.815565 3.496365 44 H 6.468584 4.456013 4.879431 7.253673 7.021181 45 H 6.341026 6.897332 8.601452 6.865055 4.848798 46 H 4.564508 5.031216 6.130407 4.701214 3.713342 47 H 8.288519 8.712959 10.405918 8.628133 6.867543 48 H 7.040394 7.345934 8.495970 7.042667 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.369283 0.000000 18 C 6.623580 6.791237 0.000000 19 C 1.383666 2.782515 7.985274 0.000000 20 C 2.755072 1.390404 8.129557 2.423753 0.000000 21 C 3.491758 4.159074 6.818420 4.215557 4.791839 22 C 6.646791 7.273689 1.367406 8.001187 8.542300 23 C 2.365359 2.384782 8.629909 1.386162 1.385113 24 C 7.890909 7.762442 1.475678 9.245003 9.135369 25 C 4.666050 4.190021 7.299435 5.280027 4.851705 26 C 9.115335 9.127102 2.510762 10.481132 10.494486 27 C 8.058937 7.517320 2.482092 9.366387 8.896032 28 C 10.301871 10.113306 3.780892 11.660624 11.493875 29 C 9.375991 8.681293 3.761776 10.665402 10.048633 30 C 10.420914 9.916501 4.270238 11.746657 11.294470 31 C 11.767711 11.135100 5.705981 13.078521 12.502742 32 H 2.754499 3.835490 4.311137 3.979365 4.804538 33 H 4.136649 4.474067 3.596599 5.461204 5.726617 34 H 2.925425 4.168165 4.666863 4.207782 5.167311 35 H 4.583818 3.832206 4.100555 5.607215 4.993682 36 H 3.406234 2.990253 5.353786 4.191223 3.845369 37 H 4.579310 4.618859 4.323583 5.545391 5.575195 38 H 3.999833 2.888769 4.900288 5.050722 4.202137 39 H 3.348938 1.083057 6.579402 3.865515 2.147203 40 H 2.151803 3.864852 8.640556 1.082387 3.408843 41 H 3.838073 2.163536 8.897340 3.398483 1.083084 42 H 3.389160 4.640230 7.065918 4.039954 5.153751 43 H 7.562928 8.310616 2.211319 8.906852 9.566122 44 H 5.551209 4.730302 8.029450 6.047703 5.283367 45 H 9.255988 9.530190 2.741045 10.622071 10.870143 46 H 7.278569 6.543923 2.668203 8.543997 7.914415 47 H 11.243186 11.149547 4.656573 12.609537 12.527837 48 H 9.700019 8.750831 4.629251 10.935671 10.086062 21 22 23 24 25 21 C 0.000000 22 C 6.867602 0.000000 23 C 4.793892 8.835903 0.000000 24 C 7.817021 2.539588 9.776613 0.000000 25 C 2.088615 7.704299 5.338463 7.997311 0.000000 26 C 8.938964 3.035939 11.084370 1.399933 9.195432 27 C 7.884299 3.763272 9.710487 1.399827 7.702755 28 C 9.965317 4.416114 12.180648 2.421252 10.009194 29 C 9.027886 4.946909 10.939493 2.420815 8.652375 30 C 10.006993 5.211786 12.117226 2.794780 9.764379 31 C 11.236791 6.623738 13.388204 4.230548 10.841744 32 H 4.831097 4.224015 4.836647 5.693118 5.969602 33 H 3.243407 3.829498 6.113352 4.585544 3.882362 34 H 2.647157 4.489168 5.156173 5.921530 4.135070 35 H 6.336585 4.874082 5.750360 4.904306 6.507984 36 H 6.022261 5.793401 4.349359 6.405498 6.493226 37 H 6.910323 4.662609 5.961446 5.391949 7.551029 38 H 3.710284 5.646804 5.099109 5.568622 3.194227 39 H 4.615821 7.252683 3.371002 7.380115 4.214228 40 H 4.697747 8.506245 2.160709 9.964710 6.002150 41 H 5.603632 9.413107 2.143075 9.806607 5.336333 42 H 1.080393 6.910516 4.872154 8.184717 3.148066 43 H 7.604660 1.079786 9.805184 2.944075 8.506699 44 H 3.132449 8.545006 5.901572 8.591542 1.080254 45 H 9.156164 2.749300 11.340011 2.161333 9.637399 46 H 7.197654 4.021170 8.793304 2.144979 6.899026 47 H 10.864993 5.081477 13.177752 3.404590 10.970283 48 H 9.296426 5.885198 11.079644 3.404221 8.682639 26 27 28 29 30 26 C 0.000000 27 C 2.412928 0.000000 28 C 1.385556 2.787995 0.000000 29 C 2.786868 1.386017 2.424181 0.000000 30 C 2.408401 2.409032 1.399459 1.398964 0.000000 31 C 3.720737 3.722355 2.454245 2.455531 1.435769 32 H 6.807074 6.140804 8.074820 7.519127 8.387941 33 H 5.726472 4.789523 6.796210 6.025009 6.925626 34 H 6.986983 6.324520 8.191597 7.632513 8.477399 35 H 6.201699 4.737538 7.149404 5.917427 7.029269 36 H 7.666864 6.402973 8.731531 7.639923 8.721937 37 H 6.497233 5.641529 7.608496 6.888017 7.781204 38 H 6.926344 5.151293 7.762798 6.223347 7.459303 39 H 8.772880 6.957419 9.651421 8.028832 9.322672 40 H 11.143013 10.193597 12.371238 11.519812 12.545812 41 H 11.188298 9.440408 12.115194 10.514619 11.810791 42 H 9.238853 8.418559 10.348202 9.620564 10.522986 43 H 2.934094 4.300165 4.263565 5.301777 5.288124 44 H 9.792629 8.146968 10.498715 8.976908 10.127200 45 H 1.084553 3.401273 2.132555 3.871249 3.385744 46 H 3.390816 1.083643 3.871560 2.148368 3.395533 47 H 2.147883 3.872025 1.084055 3.405647 2.155748 48 H 3.870976 2.148096 3.405603 1.084120 2.155048 31 32 33 34 35 31 C 0.000000 32 H 9.794505 0.000000 33 H 8.238682 3.322204 0.000000 34 H 9.840998 2.599029 1.779351 0.000000 35 H 8.278149 3.058740 4.261114 4.720134 0.000000 36 H 10.008272 2.496809 4.737947 4.537818 1.776506 37 H 9.099720 2.478568 4.893221 4.857089 1.774729 38 H 8.624274 4.034606 2.557306 3.475647 3.466684 39 H 10.472448 4.285713 4.507761 4.622776 3.501504 40 H 13.904325 4.514566 6.141126 4.681945 6.487698 41 H 12.955654 5.777867 6.575286 6.168804 5.545217 42 H 11.801529 4.751554 3.639208 2.544057 6.733990 43 H 6.629021 5.160643 4.661180 5.263390 5.932401 44 H 11.108801 6.907185 4.771608 5.186597 7.116736 45 H 4.584772 6.835425 5.986964 7.042427 6.638848 46 H 4.601056 5.573715 4.243895 5.789899 3.927036 47 H 2.673484 8.952192 7.713026 9.051001 8.152404 48 H 2.675298 8.048722 6.475250 8.136745 6.159136 36 37 38 39 40 36 H 0.000000 37 H 1.773138 0.000000 38 H 3.969452 4.807579 0.000000 39 H 3.114204 4.662213 2.413466 0.000000 40 H 5.007815 6.207911 6.026125 4.947820 0.000000 41 H 4.500235 6.268669 4.752591 2.497634 4.296163 42 H 6.248682 7.041153 4.525511 5.267132 4.289693 43 H 6.833332 5.630714 6.634501 8.310802 9.344181 44 H 7.180129 8.307860 3.719394 4.592585 6.800085 45 H 7.953074 6.665733 7.481911 9.286317 11.196314 46 H 5.601847 5.076266 4.192835 5.928598 9.423362 47 H 9.703387 8.498856 8.809602 10.713126 13.283093 48 H 7.904868 7.330857 6.277394 7.993189 11.847301 41 42 43 44 45 41 H 0.000000 42 H 6.055495 0.000000 43 H 10.456079 7.579684 0.000000 44 H 5.570289 4.163438 9.350206 0.000000 45 H 11.633151 9.333738 2.299866 10.316033 0.000000 46 H 8.415291 7.800398 4.763206 7.314308 4.292755 47 H 13.169190 11.201601 4.722873 11.469410 2.457479 48 H 10.449426 9.982971 6.317882 8.883984 4.955322 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.482007 4.299616 0.000000 Symmetry turned off by external request. 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1.66810 1.68464 1.70547 1.71106 Alpha virt. eigenvalues -- 1.72471 1.73651 1.75591 1.76786 1.78443 Alpha virt. eigenvalues -- 1.80062 1.81201 1.82961 1.83304 1.83699 Alpha virt. eigenvalues -- 1.84356 1.85037 1.85682 1.86488 1.87716 Alpha virt. eigenvalues -- 1.88353 1.88682 1.89064 1.89704 1.89998 Alpha virt. eigenvalues -- 1.90259 1.91168 1.92959 1.93627 1.94160 Alpha virt. eigenvalues -- 1.95202 1.96534 1.97055 1.98006 1.99447 Alpha virt. eigenvalues -- 1.99782 2.00457 2.00642 2.01514 2.01602 Alpha virt. eigenvalues -- 2.02169 2.02298 2.03277 2.03966 2.04729 Alpha virt. eigenvalues -- 2.05172 2.06035 2.06298 2.06727 2.08198 Alpha virt. eigenvalues -- 2.08898 2.09000 2.10529 2.11960 2.13335 Alpha virt. eigenvalues -- 2.13574 2.14405 2.14660 2.15060 2.16518 Alpha virt. eigenvalues -- 2.16912 2.17760 2.18619 2.19107 2.20137 Alpha virt. eigenvalues -- 2.20531 2.21157 2.22920 2.23652 2.24336 Alpha virt. eigenvalues -- 2.26092 2.26802 2.28849 2.29871 2.30764 Alpha virt. eigenvalues -- 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eigenvalues -- 2.98121 2.99884 2.99918 3.01875 3.03166 Alpha virt. eigenvalues -- 3.05465 3.06183 3.10094 3.13124 3.13694 Alpha virt. eigenvalues -- 3.14228 3.15369 3.17411 3.18840 3.21240 Alpha virt. eigenvalues -- 3.22194 3.26401 3.27639 3.27927 3.28250 Alpha virt. eigenvalues -- 3.32610 3.34052 3.35204 3.39293 3.40294 Alpha virt. eigenvalues -- 3.44348 3.44986 3.47441 3.48765 3.54453 Alpha virt. eigenvalues -- 3.55327 3.56079 3.56531 3.58605 3.60679 Alpha virt. eigenvalues -- 3.62659 3.64830 3.65758 3.87038 3.89161 Alpha virt. eigenvalues -- 3.92779 4.04514 4.11897 4.14785 4.17046 Alpha virt. eigenvalues -- 4.17367 4.18775 4.22643 4.23783 4.24090 Alpha virt. eigenvalues -- 4.26124 4.27838 4.31729 4.36529 4.40551 Alpha virt. eigenvalues -- 4.45279 4.45611 4.50198 4.51273 4.52533 Alpha virt. eigenvalues -- 4.52790 4.57108 4.61000 4.68744 4.72564 Alpha virt. eigenvalues -- 4.72607 4.84669 4.94949 4.99793 5.40053 Alpha virt. eigenvalues -- 5.80674 Condensed to atoms (all electrons): 1 2 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-0.445123 7 N -0.322411 8 N -0.493269 9 N -0.494272 10 C 0.245521 11 C -0.131441 12 C -0.103203 13 C -0.006975 14 C -0.358037 15 C 0.046965 16 C 0.335482 17 C -0.146626 18 C 0.248616 19 C -0.243966 20 C -0.189494 21 C 0.261002 22 C -0.382491 23 C 0.371877 24 C 0.069119 25 C 0.206078 26 C -0.155945 27 C -0.147027 28 C -0.119975 29 C -0.115301 30 C 0.051195 31 C 0.258290 32 H 0.142478 33 H 0.186816 34 H 0.166027 35 H 0.162491 36 H 0.132809 37 H 0.134642 38 H 0.347122 39 H 0.158541 40 H 0.174834 41 H 0.161672 42 H 0.189220 43 H 0.188763 44 H 0.169774 45 H 0.143055 46 H 0.167597 47 H 0.166134 48 H 0.167048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.268254 2 F -0.308262 3 F -0.299998 4 O -0.234343 5 N -0.276141 6 N -0.445123 7 N -0.322411 8 N -0.493269 9 N -0.494272 10 C 0.245521 11 C 0.011037 12 C 0.249639 13 C -0.006975 14 C 0.071905 15 C 0.046965 16 C 0.335482 17 C 0.011915 18 C 0.248616 19 C -0.069132 20 C -0.027822 21 C 0.450222 22 C -0.193727 23 C 0.371877 24 C 0.069119 25 C 0.375852 26 C -0.012890 27 C 0.020570 28 C 0.046160 29 C 0.051748 30 C 0.051195 31 C 0.258290 Electronic spatial extent (au): = 17281.9697 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5376 Y= -2.9682 Z= 4.4508 Tot= 7.0150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.2707 YY= -189.1613 ZZ= -167.0828 XY= -4.9806 XZ= 24.2293 YZ= -5.8898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7658 YY= 11.3436 ZZ= 33.4221 XY= -4.9806 XZ= 24.2293 YZ= -5.8898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -546.2387 YYY= 15.6957 ZZZ= -44.2459 XYY= 9.8527 XXY= -143.2252 XXZ= 204.6719 XZZ= -30.5344 YZZ= 16.0357 YYZ= -35.7672 XYZ= 19.9180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24905.7899 YYYY= -2841.9133 ZZZZ= -1933.0357 XXXY= -642.3180 XXXZ= 1523.7987 YYYX= 374.0211 YYYZ= 95.8241 ZZZX= 34.3291 ZZZY= 180.6675 XXYY= -3840.0042 XXZZ= -3367.5217 YYZZ= -789.1221 XXYZ= 86.2032 YYXZ= 54.8039 ZZXY= -25.8335 N-N= 3.104599091451D+03 E-N=-1.040984505544D+04 KE= 1.781659313072D+03 IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 20 19:50:36 2023. Job cpu time: 2 days 7 hours 34 minutes 20.2 seconds. Elapsed time: 0 days 13 hours 54 minutes 28.5 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1